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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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_xh1-15ed78a7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_xh1-15ed78a7/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUUCGCGUGGAUUUUCAAGUGGAUUCUCAAAUUCGUGUUACAGAUAGUAAGUGCAAUCU 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: 7, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 6, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 5, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 4, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 3, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 25 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -295.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757124 (E_RNA) where: Base-Base interactions energy: -3.561 where: short stacking energy: -3.561 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: -470.669945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.669945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.669945 (E_RNA) where: Base-Base interactions energy: -254.422 where: short stacking energy: -180.877 Base-Backbone interact. energy: -0.477 local terms energy: -215.770980 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -42.886 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: -359.878235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.878235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.878235 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -143.313 Base-Backbone interact. energy: -0.136 local terms energy: -206.568876 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -40.704 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: -338.900168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.900168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.900168 (E_RNA) where: Base-Base interactions energy: -147.503 where: short stacking energy: -136.692 Base-Backbone interact. energy: -1.744 local terms energy: -189.653435 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -27.171 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: -311.882609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.882609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.882609 (E_RNA) where: Base-Base interactions energy: -124.801 where: short stacking energy: -118.615 Base-Backbone interact. energy: 0.564 local terms energy: -187.645647 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -18.447 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: -301.117411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.117411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.117411 (E_RNA) where: Base-Base interactions energy: -113.039 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.249 local terms energy: -187.828957 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -22.101 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: -322.467519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.467519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.067519 (E_RNA) where: Base-Base interactions energy: -143.256 where: short stacking energy: -83.233 Base-Backbone interact. energy: 1.089 local terms energy: -165.900811 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -15.842 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -302.783754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.783754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.783754 (E_RNA) where: Base-Base interactions energy: -30.007 where: short stacking energy: -30.007 Base-Backbone interact. energy: -0.000 local terms energy: -272.776257 where: bonds (distance) C4'-P energy: -64.901 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -59.961 tors. eta vs tors. theta energy: -32.354 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: -303.927859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.927859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.927859 (E_RNA) where: Base-Base interactions energy: -27.539 where: short stacking energy: -27.539 Base-Backbone interact. energy: -0.000 local terms energy: -276.389057 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -32.406 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: -304.264605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.264605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.264605 (E_RNA) where: Base-Base interactions energy: -27.370 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.000 local terms energy: -276.894518 where: bonds (distance) C4'-P energy: -67.024 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -60.550 tors. eta vs tors. theta energy: -31.910 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: -300.759103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.759103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.759103 (E_RNA) where: Base-Base interactions energy: -10.489 where: short stacking energy: -10.489 Base-Backbone interact. energy: -0.000 local terms energy: -290.269611 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -62.526 tors. eta vs tors. theta energy: -33.438 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: -490.473013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.473013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.473013 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -173.834 Base-Backbone interact. energy: -0.222 local terms energy: -223.314903 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -42.997 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: 3 Temperature: 0.950000 Total energy: -458.973446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.973446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.973446 (E_RNA) where: Base-Base interactions energy: -248.997 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.320 local terms energy: -209.656911 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -29.020 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: 3 Temperature: 1.000000 Total energy: -399.971150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.971150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.971150 (E_RNA) where: Base-Base interactions energy: -191.663 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.360 local terms energy: -189.948391 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -18.818 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -381.332283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.332283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.532283 (E_RNA) where: Base-Base interactions energy: -195.651 where: short stacking energy: -114.669 Base-Backbone interact. energy: 0.295 local terms energy: -184.176261 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -13.636 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -291.993032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.993032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.993032 (E_RNA) where: Base-Base interactions energy: -110.728 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.487 local terms energy: -180.778943 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -8.340 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: -356.094026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.094026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.694026 (E_RNA) where: Base-Base interactions energy: -179.745 where: short stacking energy: -87.860 Base-Backbone interact. energy: 2.100 local terms energy: -164.049023 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -4.695 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -278.922825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.922825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.922825 (E_RNA) where: Base-Base interactions energy: -116.720 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.785 local terms energy: -161.418173 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -4.414 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: 3 Temperature: 1.250000 Total energy: -349.060002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.060002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.860002 (E_RNA) where: Base-Base interactions energy: -163.800 where: short stacking energy: -79.952 Base-Backbone interact. energy: 1.106 local terms energy: -143.165399 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: 3.323 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -204.450735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.450735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.450735 (E_RNA) where: Base-Base interactions energy: -66.682 where: short stacking energy: -61.223 Base-Backbone interact. energy: -1.417 local terms energy: -136.352076 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: 6.269 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: -247.400711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.400711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.000711 (E_RNA) where: Base-Base interactions energy: -102.463 where: short stacking energy: -66.280 Base-Backbone interact. energy: -1.011 local terms energy: -138.525902 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: -5.400 (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: 4 Temperature: 0.900000 Total energy: -518.333972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.333972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.333972 (E_RNA) where: Base-Base interactions energy: -298.913 where: short stacking energy: -155.245 Base-Backbone interact. energy: -1.011 local terms energy: -218.410255 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -492.619429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.619429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.619429 (E_RNA) where: Base-Base interactions energy: -274.182 where: short stacking energy: -160.807 Base-Backbone interact. energy: -1.150 local terms energy: -217.286929 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -47.216 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -463.409290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.409290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.009290 (E_RNA) where: Base-Base interactions energy: -267.298 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.341 local terms energy: -190.370280 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: -5.400 (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: 4 Temperature: 1.050000 Total energy: -426.807672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.807672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.007672 (E_RNA) where: Base-Base interactions energy: -227.934 where: short stacking energy: -119.313 Base-Backbone interact. energy: -0.478 local terms energy: -178.595311 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -18.480 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -402.297436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.297436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.897436 (E_RNA) where: Base-Base interactions energy: -216.743 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.700 local terms energy: -170.454246 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -17.648 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: 4 Temperature: 1.150000 Total energy: -267.856888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.856888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.856888 (E_RNA) where: Base-Base interactions energy: -111.275 where: short stacking energy: -85.762 Base-Backbone interact. energy: -2.859 local terms energy: -153.723064 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -409.832490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.832490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.432490 (E_RNA) where: Base-Base interactions energy: -187.797 where: short stacking energy: -87.209 Base-Backbone interact. energy: 1.655 local terms energy: -164.290864 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -9.318 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -273.105633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.105633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.105633 (E_RNA) where: Base-Base interactions energy: -111.202 where: short stacking energy: -67.720 Base-Backbone interact. energy: -1.610 local terms energy: -151.293713 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -1.949 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -214.258441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.258441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.258441 (E_RNA) where: Base-Base interactions energy: -82.361 where: short stacking energy: -60.567 Base-Backbone interact. energy: 0.979 local terms energy: -132.876124 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: 9.180 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -227.416914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.616914 (E_RNA) where: Base-Base interactions energy: -84.254 where: short stacking energy: -64.108 Base-Backbone interact. energy: -1.344 local terms energy: -131.019267 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: 1.742 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -542.480307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.480307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480307 (E_RNA) where: Base-Base interactions energy: -325.658 where: short stacking energy: -156.630 Base-Backbone interact. energy: -1.143 local terms energy: -215.678953 where: bonds (distance) C4'-P energy: -51.527 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -490.281159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.281159 (E_RNA) where: Base-Base interactions energy: -260.533 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.806 local terms energy: -228.941619 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -47.329 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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -494.409526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.409526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.009526 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -118.969 Base-Backbone interact. energy: -5.039 local terms energy: -205.822722 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -24.360 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -582.793491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.793491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.193491 (E_RNA) where: Base-Base interactions energy: -349.200 where: short stacking energy: -167.311 Base-Backbone interact. energy: -1.118 local terms energy: -219.875082 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -44.783 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -399.489749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.489749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.889749 (E_RNA) where: Base-Base interactions energy: -183.634 where: short stacking energy: -111.794 Base-Backbone interact. energy: 0.786 local terms energy: -195.041196 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -22.242 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -465.991580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.991580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.991580 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -104.601 Base-Backbone interact. energy: -2.158 local terms energy: -177.655194 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: -63.000 (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: 5 Temperature: 1.200000 Total energy: -254.346917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.346917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.346917 (E_RNA) where: Base-Base interactions energy: -87.101 where: short stacking energy: -73.395 Base-Backbone interact. energy: -2.333 local terms energy: -164.913463 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -5.362 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -338.979291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.979291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.779291 (E_RNA) where: Base-Base interactions energy: -153.724 where: short stacking energy: -85.928 Base-Backbone interact. energy: 1.456 local terms energy: -152.511645 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -11.353 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -213.256966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.256966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.256966 (E_RNA) where: Base-Base interactions energy: -81.559 where: short stacking energy: -63.164 Base-Backbone interact. energy: -0.823 local terms energy: -130.875069 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: 2.865 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -245.780074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.780074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180074 (E_RNA) where: Base-Base interactions energy: -91.137 where: short stacking energy: -42.464 Base-Backbone interact. energy: -0.846 local terms energy: -132.196854 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: 8.548 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -546.923052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.923052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.923052 (E_RNA) where: Base-Base interactions energy: -325.143 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.838 local terms energy: -220.942272 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -531.315039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.315039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.315039 (E_RNA) where: Base-Base interactions energy: -311.403 where: short stacking energy: -166.900 Base-Backbone interact. energy: 0.562 local terms energy: -220.474160 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -647.051361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.051361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.251361 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -173.341 Base-Backbone interact. energy: -1.523 local terms energy: -216.973882 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -44.811 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -490.469555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.469555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069555 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -139.031 Base-Backbone interact. energy: -1.120 local terms energy: -214.167764 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -40.319 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -498.367114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.367114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.967114 (E_RNA) where: Base-Base interactions energy: -257.251 where: short stacking energy: -112.502 Base-Backbone interact. energy: -1.802 local terms energy: -179.913480 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -21.981 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -418.675489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.675489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.875489 (E_RNA) where: Base-Base interactions energy: -204.738 where: short stacking energy: -99.972 Base-Backbone interact. energy: -0.806 local terms energy: -184.331080 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -18.318 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -398.081771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.081771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.081771 (E_RNA) where: Base-Base interactions energy: -206.819 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.578 local terms energy: -154.685147 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -17.630 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -226.175862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.175862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.175862 (E_RNA) where: Base-Base interactions energy: -89.696 where: short stacking energy: -70.461 Base-Backbone interact. energy: 4.969 local terms energy: -141.448460 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: 1.540 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -296.703011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.703011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.303011 (E_RNA) where: Base-Base interactions energy: -124.675 where: short stacking energy: -73.088 Base-Backbone interact. energy: -0.234 local terms energy: -148.393541 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -2.889 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -271.989217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.989217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.789217 (E_RNA) where: Base-Base interactions energy: -110.748 where: short stacking energy: -51.545 Base-Backbone interact. energy: 0.054 local terms energy: -127.095903 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: 4.055 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: 7 Temperature: 0.900000 Total energy: -564.957467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.957467 (E_RNA) where: Base-Base interactions energy: -366.825 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.287 local terms energy: -197.844718 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -30.155 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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -689.077914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.077914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.277914 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -173.127 Base-Backbone interact. energy: -0.294 local terms energy: -231.457262 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -51.581 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -513.331903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.331903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.331903 (E_RNA) where: Base-Base interactions energy: -289.624 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.594 local terms energy: -223.113930 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -47.948 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -542.652871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.652871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.852871 (E_RNA) where: Base-Base interactions energy: -294.317 where: short stacking energy: -122.831 Base-Backbone interact. energy: -0.605 local terms energy: -182.930595 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -19.646 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -464.691317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.691317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.291317 (E_RNA) where: Base-Base interactions energy: -255.954 where: short stacking energy: -130.141 Base-Backbone interact. energy: 4.472 local terms energy: -198.809626 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -32.774 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: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -437.946829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.946829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.746829 (E_RNA) where: Base-Base interactions energy: -229.375 where: short stacking energy: -114.908 Base-Backbone interact. energy: 0.772 local terms energy: -175.143336 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -20.421 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: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -404.807106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.807106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.807106 (E_RNA) where: Base-Base interactions energy: -184.801 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.284 local terms energy: -183.721626 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -11.880 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -367.952399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.952399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.152399 (E_RNA) where: Base-Base interactions energy: -190.723 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.280 local terms energy: -148.149188 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -10.874 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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -237.278254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.278254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.278254 (E_RNA) where: Base-Base interactions energy: -79.995 where: short stacking energy: -60.505 Base-Backbone interact. energy: 2.908 local terms energy: -160.191449 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: 5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -311.589017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.589017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.789017 (E_RNA) where: Base-Base interactions energy: -131.767 where: short stacking energy: -69.440 Base-Backbone interact. energy: -1.258 local terms energy: -140.763727 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: 6.299 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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -682.294308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.294308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.694308 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.184 local terms energy: -215.846570 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -38.056 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -501.244537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.244537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244537 (E_RNA) where: Base-Base interactions energy: -291.824 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.255 local terms energy: -209.166295 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -28.014 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -622.510172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.510172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510172 (E_RNA) where: Base-Base interactions energy: -347.108 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.203 local terms energy: -212.199218 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: -63.000 (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: 8 Temperature: 1.050000 Total energy: -449.316615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.316615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.316615 (E_RNA) where: Base-Base interactions energy: -267.943 where: short stacking energy: -137.755 Base-Backbone interact. energy: -1.853 local terms energy: -179.521003 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -28.764 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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -455.782207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.782207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.582207 (E_RNA) where: Base-Base interactions energy: -251.026 where: short stacking energy: -104.106 Base-Backbone interact. energy: -0.085 local terms energy: -152.471841 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: 0.305 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: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -462.694091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.694091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.694091 (E_RNA) where: Base-Base interactions energy: -266.010 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.800 local terms energy: -177.884195 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -27.776 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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -412.094947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.094947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.094947 (E_RNA) where: Base-Base interactions energy: -203.392 where: short stacking energy: -115.370 Base-Backbone interact. energy: -0.470 local terms energy: -172.232782 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -17.785 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: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -407.352488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.352488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.352488 (E_RNA) where: Base-Base interactions energy: -219.364 where: short stacking energy: -117.971 Base-Backbone interact. energy: 1.758 local terms energy: -162.746655 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -20.209 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: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -362.941057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.141057 (E_RNA) where: Base-Base interactions energy: -181.157 where: short stacking energy: -79.545 Base-Backbone interact. energy: 0.151 local terms energy: -135.134880 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -3.576 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: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -194.544458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.544458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.344458 (E_RNA) where: Base-Base interactions energy: -61.929 where: short stacking energy: -38.692 Base-Backbone interact. energy: -0.630 local terms energy: -124.785587 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: 3.146 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: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -734.393080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.393080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.593080 (E_RNA) where: Base-Base interactions energy: -459.404 where: short stacking energy: -191.545 Base-Backbone interact. energy: -0.327 local terms energy: -245.861485 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -55.446 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: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -664.260024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.260024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.460024 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -153.318 Base-Backbone interact. energy: 3.997 local terms energy: -204.023202 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -26.415 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -506.025352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.025352 (E_RNA) where: Base-Base interactions energy: -315.694 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.774 local terms energy: -189.557660 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -29.058 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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -492.062230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.062230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.462230 (E_RNA) where: Base-Base interactions energy: -257.472 where: short stacking energy: -106.483 Base-Backbone interact. energy: -1.813 local terms energy: -175.178041 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -20.261 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -396.722357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.722357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.722357 (E_RNA) where: Base-Base interactions energy: -228.960 where: short stacking energy: -105.976 Base-Backbone interact. energy: -2.078 local terms energy: -165.684603 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -19.712 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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -460.602182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.602182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.002182 (E_RNA) where: Base-Base interactions energy: -257.296 where: short stacking energy: -125.759 Base-Backbone interact. energy: 0.890 local terms energy: -182.595903 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -37.165 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: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -434.736481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.736481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.736481 (E_RNA) where: Base-Base interactions energy: -226.011 where: short stacking energy: -132.585 Base-Backbone interact. energy: 0.968 local terms energy: -173.694140 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -26.252 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -435.880174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.880174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.080174 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -102.967 Base-Backbone interact. energy: -0.691 local terms energy: -178.444685 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -23.198 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -378.728384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.728384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.728384 (E_RNA) where: Base-Base interactions energy: -182.607 where: short stacking energy: -77.372 Base-Backbone interact. energy: 0.883 local terms energy: -143.004725 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -0.773 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: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -224.079805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.079805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.279805 (E_RNA) where: Base-Base interactions energy: -95.748 where: short stacking energy: -72.227 Base-Backbone interact. energy: -0.526 local terms energy: -126.005630 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: 3.386 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: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -739.227418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.227418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.427418 (E_RNA) where: Base-Base interactions energy: -494.176 where: short stacking energy: -200.549 Base-Backbone interact. energy: 0.023 local terms energy: -216.273948 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -53.765 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: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -702.754924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.754924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.954924 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -171.279 Base-Backbone interact. energy: 2.538 local terms energy: -219.450817 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -50.398 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -566.673858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.673858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.473858 (E_RNA) where: Base-Base interactions energy: -311.834 where: short stacking energy: -120.734 Base-Backbone interact. energy: -1.530 local terms energy: -201.109547 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -20.937 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -516.225352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.225352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.225352 (E_RNA) where: Base-Base interactions energy: -302.253 where: short stacking energy: -150.170 Base-Backbone interact. energy: -1.367 local terms energy: -212.605693 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -38.204 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: 10 Temperature: 1.100000 Total energy: -464.787198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.787198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.187198 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.780 local terms energy: -187.453584 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -20.880 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -376.294492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.294492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.294492 (E_RNA) where: Base-Base interactions energy: -190.507 where: short stacking energy: -97.199 Base-Backbone interact. energy: -0.369 local terms energy: -185.418415 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -27.069 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -460.812417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.812417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.412417 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -113.171 Base-Backbone interact. energy: 2.703 local terms energy: -185.819389 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -13.592 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -421.559017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.559017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.959017 (E_RNA) where: Base-Base interactions energy: -201.677 where: short stacking energy: -105.815 Base-Backbone interact. energy: 1.313 local terms energy: -172.594546 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -24.090 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -416.459874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.459874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.859874 (E_RNA) where: Base-Base interactions energy: -195.695 where: short stacking energy: -84.316 Base-Backbone interact. energy: 0.701 local terms energy: -163.865890 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -4.705 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: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -200.661909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.661909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.661909 (E_RNA) where: Base-Base interactions energy: -79.831 where: short stacking energy: -58.611 Base-Backbone interact. energy: -1.374 local terms energy: -119.456756 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: 4.868 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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -749.122776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.122776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.722776 (E_RNA) where: Base-Base interactions energy: -505.255 where: short stacking energy: -198.459 Base-Backbone interact. energy: -2.092 local terms energy: -218.376398 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -52.798 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: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -708.646856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.646856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.646856 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -155.587 Base-Backbone interact. energy: -1.108 local terms energy: -224.977128 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: -63.000 (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: 11 Temperature: 1.000000 Total energy: -647.079736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.079736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.479736 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -147.077 Base-Backbone interact. energy: 1.762 local terms energy: -185.533442 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -33.635 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -482.435475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.435475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435475 (E_RNA) where: Base-Base interactions energy: -300.816 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.456 local terms energy: -181.163368 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -27.317 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: 11 Temperature: 1.100000 Total energy: -456.547349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.547349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.947349 (E_RNA) where: Base-Base interactions energy: -254.345 where: short stacking energy: -112.721 Base-Backbone interact. energy: 0.901 local terms energy: -181.504258 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -16.397 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -484.215499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.215499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.015499 (E_RNA) where: Base-Base interactions energy: -254.990 where: short stacking energy: -120.926 Base-Backbone interact. energy: -0.887 local terms energy: -185.138037 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -19.020 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -289.456537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.456537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.256537 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -79.770 Base-Backbone interact. energy: 1.520 local terms energy: -140.567959 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -2.618 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -430.362888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.362888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.962888 (E_RNA) where: Base-Base interactions energy: -209.205 where: short stacking energy: -101.556 Base-Backbone interact. energy: 0.089 local terms energy: -170.847064 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -13.052 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -416.431028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.431028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.431028 (E_RNA) where: Base-Base interactions energy: -206.760 where: short stacking energy: -96.378 Base-Backbone interact. energy: -0.510 local terms energy: -164.160678 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -14.477 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: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -215.963765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.963765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.963765 (E_RNA) where: Base-Base interactions energy: -71.573 where: short stacking energy: -52.193 Base-Backbone interact. energy: -0.752 local terms energy: -143.638655 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: 2.313 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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -764.010877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.010877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.610877 (E_RNA) where: Base-Base interactions energy: -505.348 where: short stacking energy: -208.704 Base-Backbone interact. energy: -1.794 local terms energy: -233.468873 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -59.432 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: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -738.638579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.638579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.838579 (E_RNA) where: Base-Base interactions energy: -448.750 where: short stacking energy: -169.292 Base-Backbone interact. energy: -1.301 local terms energy: -223.787263 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.856 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: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -629.920833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.920833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720833 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -144.684 Base-Backbone interact. energy: -1.597 local terms energy: -187.979887 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -32.059 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -466.321950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.321950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.321950 (E_RNA) where: Base-Base interactions energy: -283.844 where: short stacking energy: -153.153 Base-Backbone interact. energy: -1.008 local terms energy: -181.470340 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -29.192 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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -527.210262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.210262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010262 (E_RNA) where: Base-Base interactions energy: -299.498 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.237 local terms energy: -184.274781 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -24.508 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -465.810405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.810405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.810405 (E_RNA) where: Base-Base interactions energy: -251.357 where: short stacking energy: -103.910 Base-Backbone interact. energy: -1.497 local terms energy: -185.955996 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -15.689 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -446.995728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.995728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.595728 (E_RNA) where: Base-Base interactions energy: -216.072 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.509 local terms energy: -180.015179 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -22.883 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -281.662692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.662692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.662692 (E_RNA) where: Base-Base interactions energy: -126.151 where: short stacking energy: -64.131 Base-Backbone interact. energy: -1.229 local terms energy: -154.283124 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: 2.584 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -419.157306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.157306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.757306 (E_RNA) where: Base-Base interactions energy: -215.478 where: short stacking energy: -95.333 Base-Backbone interact. energy: 0.392 local terms energy: -144.670938 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -3.682 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: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -196.726561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.726561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.726561 (E_RNA) where: Base-Base interactions energy: -70.757 where: short stacking energy: -50.625 Base-Backbone interact. energy: 0.079 local terms energy: -126.048187 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: 7.998 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: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -761.564811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.564811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.164811 (E_RNA) where: Base-Base interactions energy: -508.428 where: short stacking energy: -212.937 Base-Backbone interact. energy: -0.661 local terms energy: -229.075335 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -54.940 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -750.401929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.401929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.601929 (E_RNA) where: Base-Base interactions energy: -453.596 where: short stacking energy: -184.209 Base-Backbone interact. energy: 0.107 local terms energy: -232.112393 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -50.723 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -600.304422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.304422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.704422 (E_RNA) where: Base-Base interactions energy: -358.028 where: short stacking energy: -146.216 Base-Backbone interact. energy: 1.453 local terms energy: -204.129041 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: -39.600 (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: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -558.708725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.508725 (E_RNA) where: Base-Base interactions energy: -319.137 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.486 local terms energy: -195.885484 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -39.871 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -502.798746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.798746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.598746 (E_RNA) where: Base-Base interactions energy: -304.455 where: short stacking energy: -137.061 Base-Backbone interact. energy: 1.661 local terms energy: -192.804162 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -29.601 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -488.545285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.545285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.945285 (E_RNA) where: Base-Base interactions energy: -252.416 where: short stacking energy: -114.061 Base-Backbone interact. energy: -1.466 local terms energy: -177.063969 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -18.670 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -430.835283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.835283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.835283 (E_RNA) where: Base-Base interactions energy: -246.384 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.771 local terms energy: -138.680061 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -18.256 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -515.265294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.265294 (E_RNA) where: Base-Base interactions energy: -270.411 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.509 local terms energy: -181.345391 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -231.383196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.383196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.183196 (E_RNA) where: Base-Base interactions energy: -98.169 where: short stacking energy: -61.273 Base-Backbone interact. energy: -1.897 local terms energy: -124.117338 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: 5.885 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: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -222.172356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.172356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.372356 (E_RNA) where: Base-Base interactions energy: -73.156 where: short stacking energy: -39.683 Base-Backbone interact. energy: -1.988 local terms energy: -136.228473 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: 3.056 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: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -774.712314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.712314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.912314 (E_RNA) where: Base-Base interactions energy: -479.315 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.623 local terms energy: -229.974794 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -50.076 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -751.469256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.469256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.069256 (E_RNA) where: Base-Base interactions energy: -495.126 where: short stacking energy: -184.531 Base-Backbone interact. energy: 1.318 local terms energy: -234.261212 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -56.447 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -597.841631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.641631 (E_RNA) where: Base-Base interactions energy: -344.075 where: short stacking energy: -149.311 Base-Backbone interact. energy: 1.925 local terms energy: -212.491036 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -25.719 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -554.045151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.045151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.845151 (E_RNA) where: Base-Base interactions energy: -299.552 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.721 local terms energy: -210.572242 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -40.110 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -514.267047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.467047 (E_RNA) where: Base-Base interactions energy: -262.079 where: short stacking energy: -121.607 Base-Backbone interact. energy: 2.854 local terms energy: -190.241221 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -22.786 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: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -487.808769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.808769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.608769 (E_RNA) where: Base-Base interactions energy: -301.379 where: short stacking energy: -127.502 Base-Backbone interact. energy: 0.746 local terms energy: -179.976464 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -27.709 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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -473.623806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.623806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.623806 (E_RNA) where: Base-Base interactions energy: -243.701 where: short stacking energy: -121.953 Base-Backbone interact. energy: 0.946 local terms energy: -167.868539 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: -63.000 (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: 14 Temperature: 1.250000 Total energy: -435.033984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.033984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.033984 (E_RNA) where: Base-Base interactions energy: -244.719 where: short stacking energy: -109.052 Base-Backbone interact. energy: -1.534 local terms energy: -143.780920 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -16.299 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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -238.263973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.263973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.063973 (E_RNA) where: Base-Base interactions energy: -87.089 where: short stacking energy: -59.420 Base-Backbone interact. energy: -1.001 local terms energy: -142.974089 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -1.196 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: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -240.798930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.798930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.398930 (E_RNA) where: Base-Base interactions energy: -82.787 where: short stacking energy: -53.227 Base-Backbone interact. energy: -1.868 local terms energy: -132.743256 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: 9.045 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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -794.981781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.981781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.181781 (E_RNA) where: Base-Base interactions energy: -506.592 where: short stacking energy: -193.393 Base-Backbone interact. energy: -1.153 local terms energy: -222.437395 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -54.286 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -738.794676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.794676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.194676 (E_RNA) where: Base-Base interactions energy: -471.240 where: short stacking energy: -200.668 Base-Backbone interact. energy: -2.611 local terms energy: -243.343955 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -52.241 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -614.899961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.899961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.099961 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.238 local terms energy: -213.122598 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -34.582 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: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -549.417787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.417787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.617787 (E_RNA) where: Base-Base interactions energy: -286.542 where: short stacking energy: -119.561 Base-Backbone interact. energy: -1.475 local terms energy: -196.600859 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -20.910 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -582.781448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.381448 (E_RNA) where: Base-Base interactions energy: -345.699 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.592 local terms energy: -195.091030 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -40.080 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -517.895197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.895197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.095197 (E_RNA) where: Base-Base interactions energy: -265.184 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.657 local terms energy: -187.254559 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -31.443 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -471.951815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.951815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.751815 (E_RNA) where: Base-Base interactions energy: -283.215 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.996 local terms energy: -180.540803 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -28.857 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: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -406.399574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.399574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.799574 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -92.099 Base-Backbone interact. energy: 1.896 local terms energy: -153.386574 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -7.433 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: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -302.683757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.683757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.883757 (E_RNA) where: Base-Base interactions energy: -118.354 where: short stacking energy: -74.712 Base-Backbone interact. energy: -1.110 local terms energy: -154.419836 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: 0.475 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: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -205.874753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.874753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.474753 (E_RNA) where: Base-Base interactions energy: -77.566 where: short stacking energy: -52.128 Base-Backbone interact. energy: -1.518 local terms energy: -121.389924 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -0.341 tors. eta vs tors. theta energy: 8.473 Dist. restrs. and SS energy: -5.400 (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: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -816.500863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.500863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.500863 (E_RNA) where: Base-Base interactions energy: -517.733 where: short stacking energy: -204.810 Base-Backbone interact. energy: -0.114 local terms energy: -235.653502 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: -63.000 (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: 16 Temperature: 0.950000 Total energy: -731.181189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.181189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.581189 (E_RNA) where: Base-Base interactions energy: -481.806 where: short stacking energy: -182.827 Base-Backbone interact. energy: -2.588 local terms energy: -225.186676 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -50.554 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: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -606.477721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.477721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477721 (E_RNA) where: Base-Base interactions energy: -352.731 where: short stacking energy: -151.523 Base-Backbone interact. energy: -1.825 local terms energy: -197.921941 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -28.110 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: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -632.314785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.314785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114785 (E_RNA) where: Base-Base interactions energy: -362.159 where: short stacking energy: -161.111 Base-Backbone interact. energy: -1.275 local terms energy: -207.680360 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: -61.200 (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: 16 Temperature: 1.100000 Total energy: -645.396535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.396535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796535 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -176.031 Base-Backbone interact. energy: -1.201 local terms energy: -217.701210 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: -39.600 (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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -504.444558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.444558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.444558 (E_RNA) where: Base-Base interactions energy: -269.724 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.217 local terms energy: -171.503749 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: -63.000 (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: 16 Temperature: 1.200000 Total energy: -444.720167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.720167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.120167 (E_RNA) where: Base-Base interactions energy: -203.999 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.868 local terms energy: -182.253431 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -10.589 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: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -392.610681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.610681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.410681 (E_RNA) where: Base-Base interactions energy: -191.230 where: short stacking energy: -89.370 Base-Backbone interact. energy: 1.135 local terms energy: -177.315340 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: -25.200 (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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -308.224772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.224772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.424772 (E_RNA) where: Base-Base interactions energy: -136.742 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.856 local terms energy: -141.826798 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -11.328 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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -217.503314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.503314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.103314 (E_RNA) where: Base-Base interactions energy: -89.670 where: short stacking energy: -45.818 Base-Backbone interact. energy: -1.790 local terms energy: -111.643476 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: 10.734 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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -834.566031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.566031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.766031 (E_RNA) where: Base-Base interactions energy: -539.898 where: short stacking energy: -210.801 Base-Backbone interact. energy: 0.982 local terms energy: -230.849710 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -57.640 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -755.466118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.466118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.666118 (E_RNA) where: Base-Base interactions energy: -497.896 where: short stacking energy: -198.270 Base-Backbone interact. energy: 3.455 local terms energy: -241.225371 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -56.012 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -609.355255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.355255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.955255 (E_RNA) where: Base-Base interactions energy: -337.533 where: short stacking energy: -160.423 Base-Backbone interact. energy: -1.556 local terms energy: -210.866424 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -35.011 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -710.224826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.224826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.224826 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -193.660 Base-Backbone interact. energy: -0.490 local terms energy: -233.506357 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: -63.000 (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: 17 Temperature: 1.100000 Total energy: -652.366575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.366575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766575 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -171.552 Base-Backbone interact. energy: 0.423 local terms energy: -209.459553 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -45.717 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -596.471269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.671269 (E_RNA) where: Base-Base interactions energy: -338.595 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.554 local terms energy: -192.521910 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -34.756 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: 17 Temperature: 1.200000 Total energy: -515.580115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.580115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.980115 (E_RNA) where: Base-Base interactions energy: -282.255 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.419 local terms energy: -175.305663 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -25.955 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: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -337.633806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.633806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.633806 (E_RNA) where: Base-Base interactions energy: -166.168 where: short stacking energy: -60.991 Base-Backbone interact. energy: 0.667 local terms energy: -145.133341 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: 3.926 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: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -299.543413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.543413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.543413 (E_RNA) where: Base-Base interactions energy: -126.496 where: short stacking energy: -77.698 Base-Backbone interact. energy: -1.583 local terms energy: -144.464593 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -7.422 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: 17 Temperature: 1.350000 Total energy: -260.591426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.591426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.191426 (E_RNA) where: Base-Base interactions energy: -91.542 where: short stacking energy: -57.881 Base-Backbone interact. energy: 0.757 local terms energy: -146.406675 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -9.505 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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -836.096619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.096619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.296619 (E_RNA) where: Base-Base interactions energy: -534.641 where: short stacking energy: -208.608 Base-Backbone interact. energy: -0.347 local terms energy: -236.308029 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -61.022 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: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -765.051052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.051052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.451052 (E_RNA) where: Base-Base interactions energy: -504.716 where: short stacking energy: -206.467 Base-Backbone interact. energy: -1.668 local terms energy: -237.066764 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -64.399 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -714.293258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.293258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.293258 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.665 local terms energy: -220.835101 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: -63.000 (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: 18 Temperature: 1.050000 Total energy: -581.375487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.375487 (E_RNA) where: Base-Base interactions energy: -331.833 where: short stacking energy: -136.695 Base-Backbone interact. energy: 0.151 local terms energy: -186.693480 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: -63.000 (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: 18 Temperature: 1.100000 Total energy: -655.573142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.573142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.173142 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.733 local terms energy: -207.654462 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -41.689 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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -537.654000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.654000 (E_RNA) where: Base-Base interactions energy: -296.506 where: short stacking energy: -145.677 Base-Backbone interact. energy: 1.620 local terms energy: -179.767520 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: -63.000 (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: 18 Temperature: 1.200000 Total energy: -448.652171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.652171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.852171 (E_RNA) where: Base-Base interactions energy: -225.755 where: short stacking energy: -105.812 Base-Backbone interact. energy: 1.828 local terms energy: -168.925120 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -6.167 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: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -329.668174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.668174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.668174 (E_RNA) where: Base-Base interactions energy: -149.869 where: short stacking energy: -93.079 Base-Backbone interact. energy: -0.083 local terms energy: -152.716218 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -12.375 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: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -290.403044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.403044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.603044 (E_RNA) where: Base-Base interactions energy: -132.063 where: short stacking energy: -60.831 Base-Backbone interact. energy: -1.727 local terms energy: -127.812895 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: 0.324 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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -249.956022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.956022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356022 (E_RNA) where: Base-Base interactions energy: -103.616 where: short stacking energy: -67.171 Base-Backbone interact. energy: -1.305 local terms energy: -123.434350 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: 3.359 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: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -796.953975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.953975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.153975 (E_RNA) where: Base-Base interactions energy: -497.722 where: short stacking energy: -211.597 Base-Backbone interact. energy: 0.433 local terms energy: -234.864324 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -59.645 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -771.751539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.751539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.151539 (E_RNA) where: Base-Base interactions energy: -514.406 where: short stacking energy: -226.529 Base-Backbone interact. energy: -2.774 local terms energy: -232.971006 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -65.092 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: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -736.424043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.424043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.624043 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -201.373 Base-Backbone interact. energy: -0.693 local terms energy: -220.590698 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -53.570 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -670.988278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.988278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.588278 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -179.327 Base-Backbone interact. energy: -1.314 local terms energy: -213.003871 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -47.675 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -593.580904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780904 (E_RNA) where: Base-Base interactions energy: -350.265 where: short stacking energy: -136.591 Base-Backbone interact. energy: -1.415 local terms energy: -177.100150 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -28.037 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -531.227420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.227420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.427420 (E_RNA) where: Base-Base interactions energy: -280.097 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.660 local terms energy: -185.670656 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -32.431 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: 19 Temperature: 1.200000 Total energy: -449.740027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.740027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.140027 (E_RNA) where: Base-Base interactions energy: -247.782 where: short stacking energy: -100.320 Base-Backbone interact. energy: -1.084 local terms energy: -143.274280 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -17.281 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -345.753981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.753981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.953981 (E_RNA) where: Base-Base interactions energy: -161.550 where: short stacking energy: -82.695 Base-Backbone interact. energy: 3.961 local terms energy: -159.364904 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -11.240 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: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -323.621347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.621347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.421347 (E_RNA) where: Base-Base interactions energy: -137.645 where: short stacking energy: -82.383 Base-Backbone interact. energy: 0.164 local terms energy: -160.939989 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: -25.200 (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: 19 Temperature: 1.350000 Total energy: -303.828073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.828073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.028073 (E_RNA) where: Base-Base interactions energy: -119.754 where: short stacking energy: -75.626 Base-Backbone interact. energy: 0.339 local terms energy: -155.612900 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: 1.349 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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -813.885632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.885632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.085632 (E_RNA) where: Base-Base interactions energy: -515.163 where: short stacking energy: -199.327 Base-Backbone interact. energy: 0.016 local terms energy: -233.937919 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -54.281 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: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -773.813136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.813136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.213136 (E_RNA) where: Base-Base interactions energy: -500.420 where: short stacking energy: -217.335 Base-Backbone interact. energy: 0.445 local terms energy: -252.237219 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -65.986 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -756.150637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.150637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.350637 (E_RNA) where: Base-Base interactions energy: -451.875 where: short stacking energy: -204.588 Base-Backbone interact. energy: -0.468 local terms energy: -239.006971 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -66.229 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: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -693.780128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.780128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.380128 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -177.107 Base-Backbone interact. energy: -1.258 local terms energy: -224.421496 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -48.166 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -594.915278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.115278 (E_RNA) where: Base-Base interactions energy: -314.724 where: short stacking energy: -143.386 Base-Backbone interact. energy: 0.460 local terms energy: -215.850764 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -46.044 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -581.246491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.246491 (E_RNA) where: Base-Base interactions energy: -316.302 where: short stacking energy: -127.217 Base-Backbone interact. energy: -0.041 local terms energy: -201.903455 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: -63.000 (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: 20 Temperature: 1.200000 Total energy: -443.697799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.697799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.497799 (E_RNA) where: Base-Base interactions energy: -237.621 where: short stacking energy: -103.517 Base-Backbone interact. energy: 2.561 local terms energy: -147.438647 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: -61.200 (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: -345.373104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.373104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.373104 (E_RNA) where: Base-Base interactions energy: -178.315 where: short stacking energy: -88.763 Base-Backbone interact. energy: -0.252 local terms energy: -139.805470 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -10.627 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: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -311.088587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.088587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.088587 (E_RNA) where: Base-Base interactions energy: -124.500 where: short stacking energy: -82.395 Base-Backbone interact. energy: -0.538 local terms energy: -159.049672 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -8.758 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: 20 Temperature: 1.350000 Total energy: -302.204960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.204960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.404960 (E_RNA) where: Base-Base interactions energy: -137.418 where: short stacking energy: -61.684 Base-Backbone interact. energy: 1.154 local terms energy: -137.141615 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -0.138 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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -818.599623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.599623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.799623 (E_RNA) where: Base-Base interactions energy: -520.379 where: short stacking energy: -202.087 Base-Backbone interact. energy: -0.109 local terms energy: -233.312217 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -53.719 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -780.083426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.083426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.483426 (E_RNA) where: Base-Base interactions energy: -511.097 where: short stacking energy: -216.324 Base-Backbone interact. energy: 0.401 local terms energy: -247.787050 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -67.337 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -764.840222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.840222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.040222 (E_RNA) where: Base-Base interactions energy: -462.439 where: short stacking energy: -187.491 Base-Backbone interact. energy: -0.067 local terms energy: -237.534633 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -54.661 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -680.792629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.792629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.392629 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -182.512 Base-Backbone interact. energy: -0.765 local terms energy: -226.557132 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -55.368 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -583.282376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482376 (E_RNA) where: Base-Base interactions energy: -324.595 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.724 local terms energy: -193.164131 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -26.577 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -589.362367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.362367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.562367 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -142.328 Base-Backbone interact. energy: -0.432 local terms energy: -170.892008 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -26.731 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: 21 Temperature: 1.200000 Total energy: -486.170937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.170937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.170937 (E_RNA) where: Base-Base interactions energy: -268.716 where: short stacking energy: -116.711 Base-Backbone interact. energy: 1.331 local terms energy: -155.786116 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -318.758040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.758040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.958040 (E_RNA) where: Base-Base interactions energy: -145.113 where: short stacking energy: -91.011 Base-Backbone interact. energy: 0.172 local terms energy: -145.016912 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -7.490 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: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -320.717304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.717304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.917304 (E_RNA) where: Base-Base interactions energy: -140.929 where: short stacking energy: -84.376 Base-Backbone interact. energy: 3.793 local terms energy: -154.780923 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -15.105 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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -304.024486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.024486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.224486 (E_RNA) where: Base-Base interactions energy: -130.078 where: short stacking energy: -75.913 Base-Backbone interact. energy: -2.048 local terms energy: -143.099171 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -3.534 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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -836.467112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.467112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.667112 (E_RNA) where: Base-Base interactions energy: -540.209 where: short stacking energy: -206.426 Base-Backbone interact. energy: 0.141 local terms energy: -231.599211 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -54.449 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -761.331562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.331562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.731562 (E_RNA) where: Base-Base interactions energy: -485.729 where: short stacking energy: -207.750 Base-Backbone interact. energy: -2.618 local terms energy: -251.383898 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -64.876 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -761.793258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.793258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.793258 (E_RNA) where: Base-Base interactions energy: -462.703 where: short stacking energy: -187.342 Base-Backbone interact. energy: -1.380 local terms energy: -234.710335 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: -63.000 (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: 22 Temperature: 1.050000 Total energy: -695.562692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.562692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.162692 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -181.356 Base-Backbone interact. energy: -2.338 local terms energy: -222.792078 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -51.589 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -665.475710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.475710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675710 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -145.023 Base-Backbone interact. energy: -1.256 local terms energy: -211.277947 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -33.010 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: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -533.825511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.825511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.025511 (E_RNA) where: Base-Base interactions energy: -276.364 where: short stacking energy: -109.076 Base-Backbone interact. energy: 0.014 local terms energy: -192.675209 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -18.919 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: 22 Temperature: 1.200000 Total energy: -506.970399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.970399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.770399 (E_RNA) where: Base-Base interactions energy: -279.703 where: short stacking energy: -126.251 Base-Backbone interact. energy: -1.415 local terms energy: -164.652289 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: -61.200 (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: 22 Temperature: 1.250000 Total energy: -325.513956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.513956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.713956 (E_RNA) where: Base-Base interactions energy: -140.516 where: short stacking energy: -91.360 Base-Backbone interact. energy: 1.494 local terms energy: -157.691488 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -9.730 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -313.845997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.845997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.045997 (E_RNA) where: Base-Base interactions energy: -130.146 where: short stacking energy: -75.455 Base-Backbone interact. energy: -0.583 local terms energy: -154.317089 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -3.757 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: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -287.818748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.818748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.018748 (E_RNA) where: Base-Base interactions energy: -117.733 where: short stacking energy: -61.415 Base-Backbone interact. energy: -1.632 local terms energy: -139.653688 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: 0.288 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: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -816.812251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.812251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.012251 (E_RNA) where: Base-Base interactions energy: -519.947 where: short stacking energy: -192.099 Base-Backbone interact. energy: 0.131 local terms energy: -232.196563 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -51.055 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -807.669599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.669599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.469599 (E_RNA) where: Base-Base interactions energy: -509.001 where: short stacking energy: -220.343 Base-Backbone interact. energy: -0.012 local terms energy: -237.456840 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: -61.200 (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: 23 Temperature: 1.000000 Total energy: -728.789004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.789004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.789004 (E_RNA) where: Base-Base interactions energy: -481.088 where: short stacking energy: -194.940 Base-Backbone interact. energy: -1.427 local terms energy: -228.274010 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -55.146 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -658.620585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.620585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220585 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.453 local terms energy: -201.327359 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -41.899 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -656.990506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.990506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990506 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -169.089 Base-Backbone interact. energy: 0.360 local terms energy: -189.275176 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: -63.000 (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: 23 Temperature: 1.150000 Total energy: -545.128486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.128486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.928486 (E_RNA) where: Base-Base interactions energy: -298.370 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.323 local terms energy: -185.235987 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: -61.200 (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: 23 Temperature: 1.200000 Total energy: -515.623309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.623309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.823309 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.287 local terms energy: -177.946740 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -23.137 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: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -325.795158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.795158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.995158 (E_RNA) where: Base-Base interactions energy: -134.702 where: short stacking energy: -69.920 Base-Backbone interact. energy: -0.063 local terms energy: -162.230892 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -13.277 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -301.406911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.406911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.406911 (E_RNA) where: Base-Base interactions energy: -140.419 where: short stacking energy: -82.626 Base-Backbone interact. energy: 0.299 local terms energy: -134.286762 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: 7.497 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: 23 Temperature: 1.350000 Total energy: -295.920369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.920369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.120369 (E_RNA) where: Base-Base interactions energy: -125.794 where: short stacking energy: -70.231 Base-Backbone interact. energy: -1.318 local terms energy: -140.008275 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -1.589 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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -844.592814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.592814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.792814 (E_RNA) where: Base-Base interactions energy: -556.449 where: short stacking energy: -211.827 Base-Backbone interact. energy: 0.918 local terms energy: -224.262161 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -55.532 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -834.486902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.486902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.686902 (E_RNA) where: Base-Base interactions energy: -516.922 where: short stacking energy: -203.833 Base-Backbone interact. energy: -0.529 local terms energy: -252.235279 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -60.757 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -745.432153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.432153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.032153 (E_RNA) where: Base-Base interactions energy: -479.541 where: short stacking energy: -207.029 Base-Backbone interact. energy: -2.446 local terms energy: -240.045009 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -62.872 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: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -683.467658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.467658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.867658 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -176.483 Base-Backbone interact. energy: -1.172 local terms energy: -228.710267 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -45.076 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: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -655.707225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.707225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907225 (E_RNA) where: Base-Base interactions energy: -406.151 where: short stacking energy: -150.316 Base-Backbone interact. energy: 2.790 local terms energy: -187.545831 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -35.202 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: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -532.767029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.567029 (E_RNA) where: Base-Base interactions energy: -295.877 where: short stacking energy: -133.620 Base-Backbone interact. energy: -1.613 local terms energy: -174.076326 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: -61.200 (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: 24 Temperature: 1.200000 Total energy: -507.012852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.012852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.212852 (E_RNA) where: Base-Base interactions energy: -268.982 where: short stacking energy: -127.246 Base-Backbone interact. energy: 0.364 local terms energy: -173.594397 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -27.811 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -371.651546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.651546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.651546 (E_RNA) where: Base-Base interactions energy: -181.324 where: short stacking energy: -102.831 Base-Backbone interact. energy: 0.254 local terms energy: -163.580934 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -18.994 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -321.138385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.138385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.138385 (E_RNA) where: Base-Base interactions energy: -135.705 where: short stacking energy: -79.288 Base-Backbone interact. energy: -1.830 local terms energy: -147.602826 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -16.398 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: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -311.806648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.806648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.606648 (E_RNA) where: Base-Base interactions energy: -151.041 where: short stacking energy: -73.383 Base-Backbone interact. energy: -2.466 local terms energy: -115.099157 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -0.152 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -836.881487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.881487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.081487 (E_RNA) where: Base-Base interactions energy: -532.282 where: short stacking energy: -203.178 Base-Backbone interact. energy: -0.289 local terms energy: -239.511053 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -56.976 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -820.633861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.633861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.633861 (E_RNA) where: Base-Base interactions energy: -511.157 where: short stacking energy: -215.278 Base-Backbone interact. energy: -1.050 local terms energy: -245.426491 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -63.262 Dist. restrs. and SS energy: -63.000 (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: 25 Temperature: 1.000000 Total energy: -713.023890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.023890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.423890 (E_RNA) where: Base-Base interactions energy: -455.163 where: short stacking energy: -205.587 Base-Backbone interact. energy: -2.715 local terms energy: -233.546474 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -54.698 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -649.416491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.416491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616491 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.553 local terms energy: -207.690546 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -38.809 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -643.595279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.595279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195279 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.459 local terms energy: -194.783198 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -38.812 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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -514.935018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.935018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.135018 (E_RNA) where: Base-Base interactions energy: -258.942 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.206 local terms energy: -190.986835 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -29.403 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: 25 Temperature: 1.200000 Total energy: -531.928640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.928640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.928640 (E_RNA) where: Base-Base interactions energy: -289.422 where: short stacking energy: -136.843 Base-Backbone interact. energy: 0.710 local terms energy: -180.217403 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -333.666522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.666522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.866522 (E_RNA) where: Base-Base interactions energy: -131.260 where: short stacking energy: -73.228 Base-Backbone interact. energy: -0.436 local terms energy: -173.170274 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -17.774 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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -367.415281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.415281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.015281 (E_RNA) where: Base-Base interactions energy: -185.515 where: short stacking energy: -82.313 Base-Backbone interact. energy: -0.342 local terms energy: -140.157838 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -5.720 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: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -347.959442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.959442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.559442 (E_RNA) where: Base-Base interactions energy: -156.490 where: short stacking energy: -82.214 Base-Backbone interact. energy: -0.984 local terms energy: -149.085872 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -14.392 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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -827.592527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.592527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.792527 (E_RNA) where: Base-Base interactions energy: -512.992 where: short stacking energy: -211.195 Base-Backbone interact. energy: -1.765 local terms energy: -248.035855 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -64.606 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: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -821.232166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.232166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.232166 (E_RNA) where: Base-Base interactions energy: -521.260 where: short stacking energy: -197.050 Base-Backbone interact. energy: -1.654 local terms energy: -235.318412 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: -63.000 (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: 26 Temperature: 1.000000 Total energy: -755.779772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.779772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.179772 (E_RNA) where: Base-Base interactions energy: -492.060 where: short stacking energy: -219.679 Base-Backbone interact. energy: -1.826 local terms energy: -240.293755 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -64.251 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -656.910655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.910655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910655 (E_RNA) where: Base-Base interactions energy: -384.861 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.371 local terms energy: -208.678612 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -63.000 (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: 26 Temperature: 1.100000 Total energy: -628.873479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.873479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273479 (E_RNA) where: Base-Base interactions energy: -379.376 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.351 local terms energy: -200.546149 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -48.993 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -571.996319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.996319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196319 (E_RNA) where: Base-Base interactions energy: -343.811 where: short stacking energy: -143.749 Base-Backbone interact. energy: 1.575 local terms energy: -164.959802 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -35.128 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: 26 Temperature: 1.200000 Total energy: -561.710484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.910484 (E_RNA) where: Base-Base interactions energy: -323.187 where: short stacking energy: -114.299 Base-Backbone interact. energy: 0.267 local terms energy: -173.990954 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -28.493 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -348.533826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.533826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.933826 (E_RNA) where: Base-Base interactions energy: -163.590 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.837 local terms energy: -153.507130 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: -30.600 (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: 26 Temperature: 1.300000 Total energy: -375.478337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.478337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.278337 (E_RNA) where: Base-Base interactions energy: -190.612 where: short stacking energy: -100.010 Base-Backbone interact. energy: 1.540 local terms energy: -143.206224 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -3.544 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: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -422.839985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.839985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.039985 (E_RNA) where: Base-Base interactions energy: -220.202 where: short stacking energy: -84.119 Base-Backbone interact. energy: -1.248 local terms energy: -136.589773 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -7.002 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: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -832.386481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.386481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.586481 (E_RNA) where: Base-Base interactions energy: -519.469 where: short stacking energy: -211.116 Base-Backbone interact. energy: -1.492 local terms energy: -246.626258 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -62.745 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -827.487162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.487162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.687162 (E_RNA) where: Base-Base interactions energy: -519.587 where: short stacking energy: -203.191 Base-Backbone interact. energy: 1.838 local terms energy: -244.937960 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -55.741 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: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -726.837859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.837859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.237859 (E_RNA) where: Base-Base interactions energy: -468.060 where: short stacking energy: -200.975 Base-Backbone interact. energy: 0.546 local terms energy: -237.723793 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -64.920 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -649.186313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.186313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.386313 (E_RNA) where: Base-Base interactions energy: -384.035 where: short stacking energy: -171.871 Base-Backbone interact. energy: 1.680 local terms energy: -202.031069 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.586 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -614.724036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.724036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324036 (E_RNA) where: Base-Base interactions energy: -389.565 where: short stacking energy: -144.312 Base-Backbone interact. energy: -1.025 local terms energy: -173.734557 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -36.007 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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -621.044593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.044593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.044593 (E_RNA) where: Base-Base interactions energy: -368.899 where: short stacking energy: -138.098 Base-Backbone interact. energy: -2.143 local terms energy: -187.001848 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: -63.000 (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: 27 Temperature: 1.200000 Total energy: -547.401928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.401928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.601928 (E_RNA) where: Base-Base interactions energy: -308.843 where: short stacking energy: -142.500 Base-Backbone interact. energy: 1.467 local terms energy: -175.225962 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -33.235 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -399.269176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.269176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.069176 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -101.626 Base-Backbone interact. energy: -0.616 local terms energy: -153.599488 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -18.664 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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -342.003587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.003587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.803587 (E_RNA) where: Base-Base interactions energy: -144.283 where: short stacking energy: -76.456 Base-Backbone interact. energy: -0.227 local terms energy: -154.293509 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -11.340 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: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -444.379573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.379573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379573 (E_RNA) where: Base-Base interactions energy: -219.905 where: short stacking energy: -120.045 Base-Backbone interact. energy: 2.516 local terms energy: -163.990270 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -838.419561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.419561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.419561 (E_RNA) where: Base-Base interactions energy: -516.351 where: short stacking energy: -207.193 Base-Backbone interact. energy: 0.264 local terms energy: -259.332331 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: -63.000 (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: 28 Temperature: 0.950000 Total energy: -811.575930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.575930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.775930 (E_RNA) where: Base-Base interactions energy: -500.804 where: short stacking energy: -199.312 Base-Backbone interact. energy: -1.175 local terms energy: -244.796692 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -61.462 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: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -729.880490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.880490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.280490 (E_RNA) where: Base-Base interactions energy: -467.745 where: short stacking energy: -208.259 Base-Backbone interact. energy: -0.655 local terms energy: -239.880412 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -67.292 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -665.095877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.095877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.095877 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.041 local terms energy: -201.412464 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: -63.000 (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: 28 Temperature: 1.100000 Total energy: -646.431671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.431671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631671 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -140.728 Base-Backbone interact. energy: 1.060 local terms energy: -203.290103 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -37.219 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: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -593.663133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263133 (E_RNA) where: Base-Base interactions energy: -349.171 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.895 local terms energy: -193.197413 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -39.999 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -518.208710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.408710 (E_RNA) where: Base-Base interactions energy: -285.439 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.443 local terms energy: -167.527141 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -20.212 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: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -403.398937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.398937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.398937 (E_RNA) where: Base-Base interactions energy: -205.719 where: short stacking energy: -95.308 Base-Backbone interact. energy: 1.307 local terms energy: -153.987743 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -15.284 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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -443.603803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.603803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.803803 (E_RNA) where: Base-Base interactions energy: -213.576 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.434 local terms energy: -164.793371 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -18.128 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: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -360.333318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.333318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.933318 (E_RNA) where: Base-Base interactions energy: -154.128 where: short stacking energy: -79.018 Base-Backbone interact. energy: 0.569 local terms energy: -156.374166 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -5.824 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: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -817.444006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.444006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.444006 (E_RNA) where: Base-Base interactions energy: -522.125 where: short stacking energy: -181.376 Base-Backbone interact. energy: -0.017 local terms energy: -232.301935 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: -63.000 (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: 29 Temperature: 0.950000 Total energy: -808.968020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.968020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.168020 (E_RNA) where: Base-Base interactions energy: -479.152 where: short stacking energy: -209.588 Base-Backbone interact. energy: -0.746 local terms energy: -264.270405 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -70.585 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -728.448122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.448122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.848122 (E_RNA) where: Base-Base interactions energy: -470.820 where: short stacking energy: -192.900 Base-Backbone interact. energy: -0.738 local terms energy: -235.289647 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -58.323 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -658.204152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.204152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.204152 (E_RNA) where: Base-Base interactions energy: -383.612 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.345 local terms energy: -211.247770 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: -63.000 (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: 29 Temperature: 1.100000 Total energy: -675.146551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.146551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.346551 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.591 local terms energy: -195.744046 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -39.776 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: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -589.513788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.513788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.113788 (E_RNA) where: Base-Base interactions energy: -329.522 where: short stacking energy: -130.049 Base-Backbone interact. energy: 1.110 local terms energy: -210.702247 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -38.864 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -552.882536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.882536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.082536 (E_RNA) where: Base-Base interactions energy: -302.641 where: short stacking energy: -118.966 Base-Backbone interact. energy: 0.070 local terms energy: -185.511526 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -30.676 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -493.705171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.705171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.705171 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -113.670 Base-Backbone interact. energy: 0.229 local terms energy: -199.088657 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: -63.000 (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: -394.335124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.335124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335124 (E_RNA) where: Base-Base interactions energy: -196.341 where: short stacking energy: -103.756 Base-Backbone interact. energy: 0.656 local terms energy: -153.650472 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -21.487 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: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -371.813656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.813656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.013656 (E_RNA) where: Base-Base interactions energy: -175.505 where: short stacking energy: -78.331 Base-Backbone interact. energy: -0.109 local terms energy: -140.399224 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -3.613 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: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -822.060508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.060508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.260508 (E_RNA) where: Base-Base interactions energy: -513.287 where: short stacking energy: -213.990 Base-Backbone interact. energy: -1.182 local terms energy: -242.791966 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -64.857 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -796.643378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.643378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.643378 (E_RNA) where: Base-Base interactions energy: -511.085 where: short stacking energy: -182.467 Base-Backbone interact. energy: -0.944 local terms energy: -221.614679 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: -63.000 (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: 30 Temperature: 1.000000 Total energy: -718.677504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.677504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.077504 (E_RNA) where: Base-Base interactions energy: -461.940 where: short stacking energy: -212.354 Base-Backbone interact. energy: -1.313 local terms energy: -233.824778 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -61.321 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: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -669.023874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.023874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.223874 (E_RNA) where: Base-Base interactions energy: -383.080 where: short stacking energy: -177.552 Base-Backbone interact. energy: -1.390 local terms energy: -219.753976 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -45.185 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: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -672.342692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.342692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342692 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -161.530 Base-Backbone interact. energy: -2.087 local terms energy: -207.156254 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: -63.000 (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: 30 Temperature: 1.150000 Total energy: -582.085211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.085211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.685211 (E_RNA) where: Base-Base interactions energy: -336.205 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.646 local terms energy: -194.834651 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -30.250 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: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -521.257782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.457782 (E_RNA) where: Base-Base interactions energy: -291.399 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.639 local terms energy: -164.419614 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -33.745 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: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -515.746062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.746062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.746062 (E_RNA) where: Base-Base interactions energy: -271.023 where: short stacking energy: -114.844 Base-Backbone interact. energy: -1.426 local terms energy: -180.296693 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -433.176552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.176552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.576552 (E_RNA) where: Base-Base interactions energy: -200.272 where: short stacking energy: -96.762 Base-Backbone interact. energy: -0.374 local terms energy: -174.930503 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -22.093 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -362.998831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.998831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.198831 (E_RNA) where: Base-Base interactions energy: -159.069 where: short stacking energy: -80.746 Base-Backbone interact. energy: 1.000 local terms energy: -158.129278 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -5.789 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: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -846.184286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.184286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.184286 (E_RNA) where: Base-Base interactions energy: -516.353 where: short stacking energy: -230.979 Base-Backbone interact. energy: -1.240 local terms energy: -265.591039 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -805.732125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.732125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.532125 (E_RNA) where: Base-Base interactions energy: -505.638 where: short stacking energy: -198.688 Base-Backbone interact. energy: -0.733 local terms energy: -238.160790 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: -61.200 (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: 31 Temperature: 1.000000 Total energy: -722.659494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.659494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.859494 (E_RNA) where: Base-Base interactions energy: -459.195 where: short stacking energy: -209.854 Base-Backbone interact. energy: -0.958 local terms energy: -242.707303 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -62.114 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -678.090120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.090120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.890120 (E_RNA) where: Base-Base interactions energy: -383.725 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.930 local terms energy: -232.235397 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: -61.200 (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: 31 Temperature: 1.100000 Total energy: -670.739087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.739087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.539087 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -161.747 Base-Backbone interact. energy: -1.804 local terms energy: -215.435798 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: -61.200 (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: 31 Temperature: 1.150000 Total energy: -596.489659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.489659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.089659 (E_RNA) where: Base-Base interactions energy: -359.099 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.611 local terms energy: -186.379779 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -34.277 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: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -529.654536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.654536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.854536 (E_RNA) where: Base-Base interactions energy: -282.222 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.693 local terms energy: -181.939323 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -22.125 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -414.556806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.556806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.956806 (E_RNA) where: Base-Base interactions energy: -200.872 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.546 local terms energy: -155.539048 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -12.383 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: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -515.759986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.759986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.959986 (E_RNA) where: Base-Base interactions energy: -268.349 where: short stacking energy: -116.840 Base-Backbone interact. energy: 1.290 local terms energy: -183.901005 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -25.590 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: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -422.160446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.160446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.960446 (E_RNA) where: Base-Base interactions energy: -201.970 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.707 local terms energy: -158.283412 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: -61.200 (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: 32 Temperature: 0.900000 Total energy: -840.253030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.253030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.453030 (E_RNA) where: Base-Base interactions energy: -527.406 where: short stacking energy: -208.092 Base-Backbone interact. energy: -1.389 local terms energy: -246.658038 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -58.496 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: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -788.282274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.282274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.282274 (E_RNA) where: Base-Base interactions energy: -493.880 where: short stacking energy: -188.848 Base-Backbone interact. energy: -1.126 local terms energy: -230.275968 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: -63.000 (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: 32 Temperature: 1.000000 Total energy: -694.797994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.797994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.997994 (E_RNA) where: Base-Base interactions energy: -404.509 where: short stacking energy: -191.001 Base-Backbone interact. energy: -1.425 local terms energy: -224.063719 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -56.318 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -717.773842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.773842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.973842 (E_RNA) where: Base-Base interactions energy: -465.645 where: short stacking energy: -201.426 Base-Backbone interact. energy: -1.642 local terms energy: -221.687204 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -65.764 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -672.509035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.509035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709035 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -165.368 Base-Backbone interact. energy: 0.316 local terms energy: -217.453466 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -46.390 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -604.803985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.803985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.403985 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.978 local terms energy: -188.345417 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -40.183 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: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -542.090269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.090269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.090269 (E_RNA) where: Base-Base interactions energy: -280.037 where: short stacking energy: -125.170 Base-Backbone interact. energy: 1.358 local terms energy: -200.411307 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -427.861894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.861894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.861894 (E_RNA) where: Base-Base interactions energy: -202.377 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.710 local terms energy: -161.774947 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: -63.000 (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: 32 Temperature: 1.300000 Total energy: -481.864406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.864406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.864406 (E_RNA) where: Base-Base interactions energy: -257.277 where: short stacking energy: -119.368 Base-Backbone interact. energy: 1.091 local terms energy: -162.678668 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: -63.000 (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: 32 Temperature: 1.350000 Total energy: -433.638151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.638151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.638151 (E_RNA) where: Base-Base interactions energy: -200.859 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.287 local terms energy: -169.492693 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: -63.000 (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: 33 Temperature: 0.900000 Total energy: -846.391067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.391067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.391067 (E_RNA) where: Base-Base interactions energy: -528.522 where: short stacking energy: -215.048 Base-Backbone interact. energy: -0.968 local terms energy: -253.900856 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -795.428842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.428842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.628842 (E_RNA) where: Base-Base interactions energy: -505.778 where: short stacking energy: -187.607 Base-Backbone interact. energy: -1.442 local terms energy: -223.408445 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -52.040 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: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -683.608205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.608205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.808205 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -180.897 Base-Backbone interact. energy: -0.113 local terms energy: -233.511701 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -51.073 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -728.857566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.857566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.057566 (E_RNA) where: Base-Base interactions energy: -472.648 where: short stacking energy: -198.225 Base-Backbone interact. energy: -2.292 local terms energy: -225.118034 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -55.892 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: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -688.817769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.817769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.617769 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.454 local terms energy: -223.473044 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: -61.200 (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: 33 Temperature: 1.150000 Total energy: -605.242098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842098 (E_RNA) where: Base-Base interactions energy: -352.933 where: short stacking energy: -160.246 Base-Backbone interact. energy: 0.240 local terms energy: -202.148308 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -39.764 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -562.851280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851280 (E_RNA) where: Base-Base interactions energy: -321.807 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.206 local terms energy: -177.838991 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: -63.000 (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: 33 Temperature: 1.250000 Total energy: -522.775117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.975117 (E_RNA) where: Base-Base interactions energy: -292.961 where: short stacking energy: -121.719 Base-Backbone interact. energy: 2.526 local terms energy: -167.540036 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -24.703 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -468.371054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.371054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.371054 (E_RNA) where: Base-Base interactions energy: -245.417 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.346 local terms energy: -159.607544 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: -63.000 (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: 33 Temperature: 1.350000 Total energy: -438.718562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.718562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.518562 (E_RNA) where: Base-Base interactions energy: -214.366 where: short stacking energy: -96.937 Base-Backbone interact. energy: -0.056 local terms energy: -163.096601 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: -61.200 (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: 34 Temperature: 0.900000 Total energy: -845.571361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.571361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.771361 (E_RNA) where: Base-Base interactions energy: -522.910 where: short stacking energy: -230.387 Base-Backbone interact. energy: -2.252 local terms energy: -255.609442 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -72.301 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: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -813.733965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.733965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.933965 (E_RNA) where: Base-Base interactions energy: -516.788 where: short stacking energy: -211.868 Base-Backbone interact. energy: -1.526 local terms energy: -230.620124 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -57.708 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: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -745.472810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.472810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.672810 (E_RNA) where: Base-Base interactions energy: -486.032 where: short stacking energy: -208.483 Base-Backbone interact. energy: -1.021 local terms energy: -229.619687 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -61.083 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -662.795505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.795505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.595505 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -172.465 Base-Backbone interact. energy: 1.280 local terms energy: -210.262344 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: -61.200 (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: 34 Temperature: 1.100000 Total energy: -683.762564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.762564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.762564 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -176.763 Base-Backbone interact. energy: 0.176 local terms energy: -211.737721 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: -63.000 (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: 34 Temperature: 1.150000 Total energy: -597.028791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.028791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628791 (E_RNA) where: Base-Base interactions energy: -350.236 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.822 local terms energy: -195.571057 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -42.502 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -580.059919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.059919 (E_RNA) where: Base-Base interactions energy: -308.180 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.371 local terms energy: -208.508392 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: -63.000 (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: 34 Temperature: 1.250000 Total energy: -545.927809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.927809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.927809 (E_RNA) where: Base-Base interactions energy: -309.472 where: short stacking energy: -133.887 Base-Backbone interact. energy: -1.238 local terms energy: -172.217849 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -441.738581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.738581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.738581 (E_RNA) where: Base-Base interactions energy: -219.943 where: short stacking energy: -95.253 Base-Backbone interact. energy: 0.376 local terms energy: -159.171390 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: -63.000 (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: 34 Temperature: 1.350000 Total energy: -428.425915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.425915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.625915 (E_RNA) where: Base-Base interactions energy: -221.385 where: short stacking energy: -100.270 Base-Backbone interact. energy: -1.720 local terms energy: -140.520917 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -18.754 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -844.820675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.820675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.020675 (E_RNA) where: Base-Base interactions energy: -526.846 where: short stacking energy: -218.597 Base-Backbone interact. energy: -0.990 local terms energy: -252.185082 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -70.702 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: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -806.000610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.000610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.000610 (E_RNA) where: Base-Base interactions energy: -520.929 where: short stacking energy: -196.000 Base-Backbone interact. energy: 0.014 local terms energy: -222.085573 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: -63.000 (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: 35 Temperature: 1.000000 Total energy: -752.253143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.253143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.453143 (E_RNA) where: Base-Base interactions energy: -478.201 where: short stacking energy: -197.044 Base-Backbone interact. energy: -2.184 local terms energy: -243.067688 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -65.090 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -717.194060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.194060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.394060 (E_RNA) where: Base-Base interactions energy: -432.462 where: short stacking energy: -186.929 Base-Backbone interact. energy: -1.341 local terms energy: -218.591572 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -52.647 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: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -660.384546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.384546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584546 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -165.682 Base-Backbone interact. energy: 0.487 local terms energy: -202.200887 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -43.529 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: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -611.102815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.102815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502815 (E_RNA) where: Base-Base interactions energy: -364.580 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.751 local terms energy: -197.171436 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -31.185 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -549.197344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.197344 (E_RNA) where: Base-Base interactions energy: -293.927 where: short stacking energy: -126.465 Base-Backbone interact. energy: 0.901 local terms energy: -193.171763 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: -63.000 (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: 35 Temperature: 1.250000 Total energy: -522.681905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.681905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.881905 (E_RNA) where: Base-Base interactions energy: -270.774 where: short stacking energy: -118.128 Base-Backbone interact. energy: -0.840 local terms energy: -186.268012 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -28.068 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: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -436.451424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.451424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.651424 (E_RNA) where: Base-Base interactions energy: -216.952 where: short stacking energy: -99.693 Base-Backbone interact. energy: -1.298 local terms energy: -153.401377 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -21.225 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -430.132472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.132472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.332472 (E_RNA) where: Base-Base interactions energy: -205.683 where: short stacking energy: -103.174 Base-Backbone interact. energy: -0.638 local terms energy: -159.011500 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -15.127 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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -835.379116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.379116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.579116 (E_RNA) where: Base-Base interactions energy: -512.544 where: short stacking energy: -222.547 Base-Backbone interact. energy: -1.492 local terms energy: -256.543227 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -76.109 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -828.647981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.647981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.847981 (E_RNA) where: Base-Base interactions energy: -523.385 where: short stacking energy: -217.795 Base-Backbone interact. energy: -1.778 local terms energy: -238.684993 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -40.987 tors. eta vs tors. theta energy: -55.169 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: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -764.430331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.430331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.830331 (E_RNA) where: Base-Base interactions energy: -477.892 where: short stacking energy: -207.069 Base-Backbone interact. energy: -1.615 local terms energy: -254.323353 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: -30.600 (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: 36 Temperature: 1.050000 Total energy: -724.734353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.734353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.934353 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -189.494 Base-Backbone interact. energy: -1.082 local terms energy: -223.777011 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -60.603 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -654.456284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.456284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656284 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -156.337 Base-Backbone interact. energy: -1.335 local terms energy: -212.112699 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -45.515 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: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -607.852856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.052856 (E_RNA) where: Base-Base interactions energy: -355.314 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.860 local terms energy: -204.878377 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -41.363 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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -589.489289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.489289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.489289 (E_RNA) where: Base-Base interactions energy: -321.457 where: short stacking energy: -140.197 Base-Backbone interact. energy: -1.729 local terms energy: -203.302845 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: -63.000 (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: 36 Temperature: 1.250000 Total energy: -494.159479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.159479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.159479 (E_RNA) where: Base-Base interactions energy: -256.222 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.012 local terms energy: -174.925175 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: -63.000 (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: 36 Temperature: 1.300000 Total energy: -444.097370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.097370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.097370 (E_RNA) where: Base-Base interactions energy: -219.062 where: short stacking energy: -98.801 Base-Backbone interact. energy: -0.501 local terms energy: -161.534291 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -424.609008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.609008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.609008 (E_RNA) where: Base-Base interactions energy: -205.454 where: short stacking energy: -96.174 Base-Backbone interact. energy: 0.310 local terms energy: -156.464843 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: -63.000 (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: 37 Temperature: 0.900000 Total energy: -836.784579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.784579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.984579 (E_RNA) where: Base-Base interactions energy: -526.216 where: short stacking energy: -210.960 Base-Backbone interact. energy: -1.138 local terms energy: -244.630517 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -68.471 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -806.014173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.014173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.014173 (E_RNA) where: Base-Base interactions energy: -501.869 where: short stacking energy: -201.664 Base-Backbone interact. energy: -1.035 local terms energy: -240.109922 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -57.964 Dist. restrs. and SS energy: -63.000 (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: 37 Temperature: 1.000000 Total energy: -760.008661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.008661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.208661 (E_RNA) where: Base-Base interactions energy: -489.616 where: short stacking energy: -215.652 Base-Backbone interact. energy: -2.104 local terms energy: -239.488116 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -67.767 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -710.513424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.513424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.713424 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.159 local terms energy: -225.748963 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -48.166 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -639.784491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.784491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784491 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.416 local terms energy: -199.796973 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: -63.000 (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: 37 Temperature: 1.150000 Total energy: -604.838808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.438808 (E_RNA) where: Base-Base interactions energy: -360.259 where: short stacking energy: -163.018 Base-Backbone interact. energy: 4.245 local terms energy: -189.425277 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -45.822 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -573.257748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.057748 (E_RNA) where: Base-Base interactions energy: -350.819 where: short stacking energy: -141.296 Base-Backbone interact. energy: -1.501 local terms energy: -177.737642 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -31.741 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -446.521916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.521916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.521916 (E_RNA) where: Base-Base interactions energy: -205.379 where: short stacking energy: -93.623 Base-Backbone interact. energy: -0.673 local terms energy: -177.469487 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: -63.000 (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: 37 Temperature: 1.300000 Total energy: -476.184658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.184658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.184658 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -110.131 Base-Backbone interact. energy: 1.012 local terms energy: -173.628103 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -418.133147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.133147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.133147 (E_RNA) where: Base-Base interactions energy: -224.638 where: short stacking energy: -79.540 Base-Backbone interact. energy: 0.620 local terms energy: -131.115931 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -824.250166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.250166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.250166 (E_RNA) where: Base-Base interactions energy: -524.936 where: short stacking energy: -193.972 Base-Backbone interact. energy: -0.895 local terms energy: -235.418862 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: -63.000 (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: 38 Temperature: 0.950000 Total energy: -827.305371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.305371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.305371 (E_RNA) where: Base-Base interactions energy: -524.407 where: short stacking energy: -208.575 Base-Backbone interact. energy: -0.961 local terms energy: -238.937318 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: -63.000 (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: 38 Temperature: 1.000000 Total energy: -753.772714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.772714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.172714 (E_RNA) where: Base-Base interactions energy: -478.110 where: short stacking energy: -196.398 Base-Backbone interact. energy: -1.813 local terms energy: -243.249639 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: -30.600 (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: 38 Temperature: 1.050000 Total energy: -669.652731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.652731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.452731 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -174.128 Base-Backbone interact. energy: 0.529 local terms energy: -206.519783 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: -61.200 (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: 38 Temperature: 1.100000 Total energy: -673.487991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.487991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.487991 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -165.144 Base-Backbone interact. energy: -1.458 local terms energy: -207.828232 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: -63.000 (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: 38 Temperature: 1.150000 Total energy: -637.332217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.332217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532217 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -155.571 Base-Backbone interact. energy: 0.290 local terms energy: -197.911006 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -39.940 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -558.359920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.359920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.159920 (E_RNA) where: Base-Base interactions energy: -319.841 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.054 local terms energy: -195.265115 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -30.345 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -454.441628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.441628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.041628 (E_RNA) where: Base-Base interactions energy: -225.797 where: short stacking energy: -112.259 Base-Backbone interact. energy: 1.374 local terms energy: -170.618230 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -27.027 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -447.917517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.917517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.917517 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -93.579 Base-Backbone interact. energy: 1.154 local terms energy: -155.829117 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -438.934260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.934260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.334260 (E_RNA) where: Base-Base interactions energy: -221.875 where: short stacking energy: -97.559 Base-Backbone interact. energy: 0.860 local terms energy: -160.319053 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -10.258 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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -813.435803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.435803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.635803 (E_RNA) where: Base-Base interactions energy: -509.434 where: short stacking energy: -205.577 Base-Backbone interact. energy: -0.618 local terms energy: -238.583813 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -61.658 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -819.817653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.817653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.017653 (E_RNA) where: Base-Base interactions energy: -509.838 where: short stacking energy: -209.702 Base-Backbone interact. energy: -1.639 local terms energy: -243.540219 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -64.708 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -744.897860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.897860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.097860 (E_RNA) where: Base-Base interactions energy: -474.011 where: short stacking energy: -218.395 Base-Backbone interact. energy: -1.828 local terms energy: -240.258343 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -71.374 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: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -665.064367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.064367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.864367 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.956 local terms energy: -205.538829 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: -61.200 (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: 39 Temperature: 1.100000 Total energy: -644.378751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.378751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.578751 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.310 local terms energy: -201.490667 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -34.861 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: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -686.901443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.901443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.101443 (E_RNA) where: Base-Base interactions energy: -393.808 where: short stacking energy: -170.999 Base-Backbone interact. energy: 1.556 local terms energy: -229.848882 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -59.501 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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -572.424988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.224988 (E_RNA) where: Base-Base interactions energy: -348.409 where: short stacking energy: -158.540 Base-Backbone interact. energy: -2.075 local terms energy: -178.740265 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -32.407 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: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -476.854065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.854065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.654065 (E_RNA) where: Base-Base interactions energy: -245.434 where: short stacking energy: -119.141 Base-Backbone interact. energy: 2.184 local terms energy: -172.404047 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: -61.200 (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: 39 Temperature: 1.300000 Total energy: -442.797472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.797472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.597472 (E_RNA) where: Base-Base interactions energy: -226.796 where: short stacking energy: -114.597 Base-Backbone interact. energy: 0.128 local terms energy: -154.929144 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -459.917210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.917210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.717210 (E_RNA) where: Base-Base interactions energy: -225.217 where: short stacking energy: -99.846 Base-Backbone interact. energy: -0.711 local terms energy: -172.789961 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: -61.200 (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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -826.016397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.016397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.016397 (E_RNA) where: Base-Base interactions energy: -532.179 where: short stacking energy: -207.327 Base-Backbone interact. energy: 0.911 local terms energy: -231.748685 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: -63.000 (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: 40 Temperature: 0.950000 Total energy: -825.152404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.152404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.352404 (E_RNA) where: Base-Base interactions energy: -502.325 where: short stacking energy: -203.164 Base-Backbone interact. energy: -1.518 local terms energy: -256.509661 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -65.360 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -732.150822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.150822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.350822 (E_RNA) where: Base-Base interactions energy: -469.959 where: short stacking energy: -204.578 Base-Backbone interact. energy: 0.140 local terms energy: -233.531124 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -64.991 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -702.236140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.236140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.236140 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -179.367 Base-Backbone interact. energy: -0.646 local terms energy: -216.235321 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: -63.000 (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: 40 Temperature: 1.100000 Total energy: -657.992269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.992269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192269 (E_RNA) where: Base-Base interactions energy: -384.172 where: short stacking energy: -179.183 Base-Backbone interact. energy: -1.393 local terms energy: -207.626890 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -48.396 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -671.257515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.257515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.857515 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -189.368 Base-Backbone interact. energy: -0.854 local terms energy: -220.099024 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -54.635 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: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -594.942455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.942455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742455 (E_RNA) where: Base-Base interactions energy: -347.037 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.346 local terms energy: -204.359143 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -36.894 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -471.472233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.472233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.072233 (E_RNA) where: Base-Base interactions energy: -234.177 where: short stacking energy: -115.900 Base-Backbone interact. energy: 1.599 local terms energy: -179.494682 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -19.761 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -453.461464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.461464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.661464 (E_RNA) where: Base-Base interactions energy: -231.982 where: short stacking energy: -107.075 Base-Backbone interact. energy: 1.176 local terms energy: -157.855085 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -10.467 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: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -437.805929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.805929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.005929 (E_RNA) where: Base-Base interactions energy: -239.278 where: short stacking energy: -107.201 Base-Backbone interact. energy: -1.177 local terms energy: -141.550326 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -16.216 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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -810.492636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.492636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.692636 (E_RNA) where: Base-Base interactions energy: -521.342 where: short stacking energy: -195.032 Base-Backbone interact. energy: -1.223 local terms energy: -223.127735 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -48.485 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -815.515553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.515553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.715553 (E_RNA) where: Base-Base interactions energy: -502.381 where: short stacking energy: -205.604 Base-Backbone interact. energy: -1.287 local terms energy: -247.047399 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -69.779 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: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -742.561730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.561730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.561730 (E_RNA) where: Base-Base interactions energy: -473.817 where: short stacking energy: -204.910 Base-Backbone interact. energy: -0.722 local terms energy: -241.023490 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -59.632 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -712.651918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.651918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.451918 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -183.283 Base-Backbone interact. energy: -0.566 local terms energy: -229.197380 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: -61.200 (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: 41 Temperature: 1.100000 Total energy: -661.455714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655714 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -161.348 Base-Backbone interact. energy: -1.132 local terms energy: -213.730772 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -49.395 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -619.505490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.505490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705490 (E_RNA) where: Base-Base interactions energy: -346.614 where: short stacking energy: -163.198 Base-Backbone interact. energy: 0.497 local terms energy: -208.588788 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -51.726 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -586.180467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.980467 (E_RNA) where: Base-Base interactions energy: -339.968 where: short stacking energy: -150.442 Base-Backbone interact. energy: 0.019 local terms energy: -203.031580 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -45.577 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -486.508971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.508971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.708971 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -112.261 Base-Backbone interact. energy: -1.063 local terms energy: -168.462242 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -21.972 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -465.410831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.410831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.610831 (E_RNA) where: Base-Base interactions energy: -223.320 where: short stacking energy: -111.654 Base-Backbone interact. energy: -1.026 local terms energy: -176.265311 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -26.615 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: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -428.594871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.594871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.794871 (E_RNA) where: Base-Base interactions energy: -208.691 where: short stacking energy: -86.822 Base-Backbone interact. energy: -0.839 local terms energy: -154.265129 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -15.399 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: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -852.788823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.788823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.988823 (E_RNA) where: Base-Base interactions energy: -526.625 where: short stacking energy: -207.167 Base-Backbone interact. energy: -0.976 local terms energy: -260.387660 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -62.898 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -786.780358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.780358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.580358 (E_RNA) where: Base-Base interactions energy: -493.920 where: short stacking energy: -195.164 Base-Backbone interact. energy: -2.593 local terms energy: -229.067670 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: -61.200 (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: 42 Temperature: 1.000000 Total energy: -735.205659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.205659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.405659 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -209.019 Base-Backbone interact. energy: -0.230 local terms energy: -229.139288 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -62.103 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -745.829059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.829059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.029059 (E_RNA) where: Base-Base interactions energy: -475.275 where: short stacking energy: -215.715 Base-Backbone interact. energy: -0.261 local terms energy: -241.493495 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -71.304 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -678.451257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.451257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.451257 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.361 local terms energy: -207.812044 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: -63.000 (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: 42 Temperature: 1.150000 Total energy: -628.164791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.164791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.964791 (E_RNA) where: Base-Base interactions energy: -366.418 where: short stacking energy: -164.886 Base-Backbone interact. energy: -1.493 local terms energy: -199.053797 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: -61.200 (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: 42 Temperature: 1.200000 Total energy: -600.293409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093409 (E_RNA) where: Base-Base interactions energy: -358.724 where: short stacking energy: -163.713 Base-Backbone interact. energy: 2.606 local terms energy: -200.975402 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -41.315 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -491.303148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.303148 (E_RNA) where: Base-Base interactions energy: -264.064 where: short stacking energy: -113.949 Base-Backbone interact. energy: -1.290 local terms energy: -162.948828 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -447.877479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.877479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.077479 (E_RNA) where: Base-Base interactions energy: -220.418 where: short stacking energy: -106.148 Base-Backbone interact. energy: -1.430 local terms energy: -161.229136 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -25.376 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: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -431.885779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.885779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.685779 (E_RNA) where: Base-Base interactions energy: -206.104 where: short stacking energy: -86.496 Base-Backbone interact. energy: 0.169 local terms energy: -164.749974 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -9.678 Dist. restrs. and SS energy: -61.200 (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: 43 Temperature: 0.900000 Total energy: -857.718481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.718481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.918481 (E_RNA) where: Base-Base interactions energy: -533.710 where: short stacking energy: -215.467 Base-Backbone interact. energy: -1.491 local terms energy: -257.717107 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -69.527 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -780.239424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.239424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.039424 (E_RNA) where: Base-Base interactions energy: -490.440 where: short stacking energy: -198.031 Base-Backbone interact. energy: -1.105 local terms energy: -227.493606 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: -61.200 (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: 43 Temperature: 1.000000 Total energy: -738.805531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.805531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.805531 (E_RNA) where: Base-Base interactions energy: -444.855 where: short stacking energy: -202.387 Base-Backbone interact. energy: -0.765 local terms energy: -230.185575 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -58.617 Dist. restrs. and SS energy: -63.000 (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: 43 Temperature: 1.050000 Total energy: -739.979058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.979058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.979058 (E_RNA) where: Base-Base interactions energy: -473.731 where: short stacking energy: -217.356 Base-Backbone interact. energy: -0.038 local terms energy: -230.210303 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -68.017 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: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -684.290057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.290057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.290057 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -183.387 Base-Backbone interact. energy: 1.994 local terms energy: -219.659395 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: -63.000 (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: 43 Temperature: 1.150000 Total energy: -637.452139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.452139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452139 (E_RNA) where: Base-Base interactions energy: -380.748 where: short stacking energy: -167.723 Base-Backbone interact. energy: -1.771 local terms energy: -191.932719 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: -63.000 (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: 43 Temperature: 1.200000 Total energy: -577.900386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500386 (E_RNA) where: Base-Base interactions energy: -360.502 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.774 local terms energy: -175.224064 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -44.023 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -473.996963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.996963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.796963 (E_RNA) where: Base-Base interactions energy: -263.624 where: short stacking energy: -106.923 Base-Backbone interact. energy: -1.265 local terms energy: -147.908172 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -454.522322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.522322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.722322 (E_RNA) where: Base-Base interactions energy: -226.962 where: short stacking energy: -108.770 Base-Backbone interact. energy: -0.499 local terms energy: -162.261234 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -27.306 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: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -433.477490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.477490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.677490 (E_RNA) where: Base-Base interactions energy: -217.761 where: short stacking energy: -112.098 Base-Backbone interact. energy: -1.997 local terms energy: -148.919648 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -17.994 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -850.157639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.157639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.357639 (E_RNA) where: Base-Base interactions energy: -547.010 where: short stacking energy: -213.340 Base-Backbone interact. energy: -1.080 local terms energy: -237.267461 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -67.794 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: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -793.822091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.822091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.022091 (E_RNA) where: Base-Base interactions energy: -501.101 where: short stacking energy: -183.934 Base-Backbone interact. energy: -2.236 local terms energy: -225.685078 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -54.584 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -748.827083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.827083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.827083 (E_RNA) where: Base-Base interactions energy: -447.616 where: short stacking energy: -194.503 Base-Backbone interact. energy: 1.173 local terms energy: -239.383849 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: -63.000 (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: 44 Temperature: 1.050000 Total energy: -734.978014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.978014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.978014 (E_RNA) where: Base-Base interactions energy: -462.418 where: short stacking energy: -209.012 Base-Backbone interact. energy: -0.526 local terms energy: -236.034061 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -66.078 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -672.077259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.077259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.277259 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -179.580 Base-Backbone interact. energy: 0.441 local terms energy: -206.748589 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -45.836 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -657.559149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.559149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759149 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -161.815 Base-Backbone interact. energy: 4.830 local terms energy: -214.950431 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -48.993 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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -603.267742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.267742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067742 (E_RNA) where: Base-Base interactions energy: -357.373 where: short stacking energy: -148.729 Base-Backbone interact. energy: -1.419 local terms energy: -201.275975 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -36.975 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: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -482.593934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.593934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.593934 (E_RNA) where: Base-Base interactions energy: -255.331 where: short stacking energy: -119.167 Base-Backbone interact. energy: -1.246 local terms energy: -163.016959 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: -63.000 (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: -442.811607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.811607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.011607 (E_RNA) where: Base-Base interactions energy: -215.366 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.635 local terms energy: -162.011187 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -10.348 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: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -425.521724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.521724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.521724 (E_RNA) where: Base-Base interactions energy: -198.921 where: short stacking energy: -91.189 Base-Backbone interact. energy: 0.906 local terms energy: -164.506155 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: -63.000 (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: 45 Temperature: 0.900000 Total energy: -859.570068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.570068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.770068 (E_RNA) where: Base-Base interactions energy: -543.546 where: short stacking energy: -210.041 Base-Backbone interact. energy: -0.582 local terms energy: -250.642326 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -74.734 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -813.114054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.114054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.314054 (E_RNA) where: Base-Base interactions energy: -513.811 where: short stacking energy: -196.273 Base-Backbone interact. energy: -0.192 local terms energy: -234.310653 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -55.374 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -754.119949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.119949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.319949 (E_RNA) where: Base-Base interactions energy: -453.842 where: short stacking energy: -190.206 Base-Backbone interact. energy: -1.482 local terms energy: -233.996035 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -53.558 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: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -754.511143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.511143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.311143 (E_RNA) where: Base-Base interactions energy: -481.855 where: short stacking energy: -207.026 Base-Backbone interact. energy: -0.228 local terms energy: -238.228346 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -65.659 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -686.993307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.993307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.993307 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -180.524 Base-Backbone interact. energy: -1.293 local terms energy: -220.979912 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: -63.000 (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: 45 Temperature: 1.150000 Total energy: -645.279432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.279432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279432 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -146.738 Base-Backbone interact. energy: 0.040 local terms energy: -209.468493 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: -63.000 (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: 45 Temperature: 1.200000 Total energy: -565.519175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.319175 (E_RNA) where: Base-Base interactions energy: -349.855 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.745 local terms energy: -171.719587 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -38.279 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -457.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.618490 (E_RNA) where: Base-Base interactions energy: -222.585 where: short stacking energy: -103.092 Base-Backbone interact. energy: 1.217 local terms energy: -173.250362 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: -63.000 (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: 45 Temperature: 1.300000 Total energy: -444.342091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.342091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.342091 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.581 local terms energy: -145.482467 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -424.288617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.288617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.288617 (E_RNA) where: Base-Base interactions energy: -211.642 where: short stacking energy: -100.838 Base-Backbone interact. energy: 1.653 local terms energy: -151.299290 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: -63.000 (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: 46 Temperature: 0.900000 Total energy: -838.253391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.253391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.453391 (E_RNA) where: Base-Base interactions energy: -528.074 where: short stacking energy: -213.624 Base-Backbone interact. energy: -1.127 local terms energy: -244.252099 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -70.051 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -823.282586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.282586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.282586 (E_RNA) where: Base-Base interactions energy: -516.457 where: short stacking energy: -209.575 Base-Backbone interact. energy: -0.398 local terms energy: -243.427341 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -66.131 Dist. restrs. and SS energy: -63.000 (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: 46 Temperature: 1.000000 Total energy: -784.361549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.361549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.561549 (E_RNA) where: Base-Base interactions energy: -474.084 where: short stacking energy: -191.933 Base-Backbone interact. energy: -0.458 local terms energy: -245.019206 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -57.607 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -739.316914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.316914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.316914 (E_RNA) where: Base-Base interactions energy: -463.473 where: short stacking energy: -214.749 Base-Backbone interact. energy: -0.800 local terms energy: -239.044282 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -67.005 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -675.386396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.386396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586396 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -162.525 Base-Backbone interact. energy: 0.590 local terms energy: -226.884214 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -44.739 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -648.275876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.275876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.275876 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -156.369 Base-Backbone interact. energy: 0.374 local terms energy: -213.331956 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: -63.000 (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: 46 Temperature: 1.200000 Total energy: -591.686642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.486642 (E_RNA) where: Base-Base interactions energy: -365.718 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.199 local terms energy: -182.569144 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -28.569 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -458.923074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.923074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.123074 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -101.421 Base-Backbone interact. energy: 6.019 local terms energy: -157.458437 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -13.703 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: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -423.097733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.097733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.297733 (E_RNA) where: Base-Base interactions energy: -199.962 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.885 local terms energy: -157.450464 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -8.635 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: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -427.745431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.745431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.545431 (E_RNA) where: Base-Base interactions energy: -223.189 where: short stacking energy: -107.844 Base-Backbone interact. energy: -1.668 local terms energy: -141.688653 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: -61.200 (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: 47 Temperature: 0.900000 Total energy: -852.276716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.276716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.276716 (E_RNA) where: Base-Base interactions energy: -534.147 where: short stacking energy: -220.819 Base-Backbone interact. energy: 1.785 local terms energy: -256.915210 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -837.903699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.903699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.103699 (E_RNA) where: Base-Base interactions energy: -538.658 where: short stacking energy: -215.040 Base-Backbone interact. energy: -1.180 local terms energy: -233.266189 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -59.131 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -782.345621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.345621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.545621 (E_RNA) where: Base-Base interactions energy: -478.328 where: short stacking energy: -210.597 Base-Backbone interact. energy: -2.024 local terms energy: -237.193487 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -63.280 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -752.566771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.566771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.566771 (E_RNA) where: Base-Base interactions energy: -468.231 where: short stacking energy: -207.904 Base-Backbone interact. energy: -0.706 local terms energy: -247.629672 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -65.311 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: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -663.669133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.669133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869133 (E_RNA) where: Base-Base interactions energy: -397.128 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.773 local terms energy: -200.967606 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -39.603 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: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -625.457119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.457119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.257119 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.880 local terms energy: -190.039884 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -36.876 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -651.793663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.793663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.793663 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -180.404 Base-Backbone interact. energy: -0.714 local terms energy: -215.104213 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: -63.000 (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: 47 Temperature: 1.250000 Total energy: -477.665485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.665485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.865485 (E_RNA) where: Base-Base interactions energy: -238.042 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.688 local terms energy: -174.135384 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -19.698 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -455.256837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.256837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.456837 (E_RNA) where: Base-Base interactions energy: -223.207 where: short stacking energy: -102.333 Base-Backbone interact. energy: 2.474 local terms energy: -169.724355 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -22.699 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: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -434.824096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.824096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.024096 (E_RNA) where: Base-Base interactions energy: -225.956 where: short stacking energy: -99.858 Base-Backbone interact. energy: 0.903 local terms energy: -144.971862 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -13.915 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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -842.341190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.341190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.541190 (E_RNA) where: Base-Base interactions energy: -539.460 where: short stacking energy: -220.993 Base-Backbone interact. energy: -1.260 local terms energy: -236.821032 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -70.114 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -816.882200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.882200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.082200 (E_RNA) where: Base-Base interactions energy: -505.117 where: short stacking energy: -197.945 Base-Backbone interact. energy: -0.928 local terms energy: -246.037131 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -58.355 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -804.962792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.962792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.162792 (E_RNA) where: Base-Base interactions energy: -497.620 where: short stacking energy: -201.780 Base-Backbone interact. energy: -0.132 local terms energy: -242.410518 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -59.288 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: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -704.827838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.827838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.827838 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -190.809 Base-Backbone interact. energy: -0.466 local terms energy: -225.356535 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -60.875 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -678.743629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.743629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.143629 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -179.560 Base-Backbone interact. energy: 0.218 local terms energy: -206.881755 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -43.808 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -626.006913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.006913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806913 (E_RNA) where: Base-Base interactions energy: -384.948 where: short stacking energy: -160.750 Base-Backbone interact. energy: 4.578 local terms energy: -202.436937 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -47.967 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -610.378196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.378196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.378196 (E_RNA) where: Base-Base interactions energy: -349.318 where: short stacking energy: -132.300 Base-Backbone interact. energy: -0.982 local terms energy: -197.078182 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: -63.000 (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: 48 Temperature: 1.250000 Total energy: -450.195229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.195229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.995229 (E_RNA) where: Base-Base interactions energy: -219.104 where: short stacking energy: -115.397 Base-Backbone interact. energy: 0.936 local terms energy: -170.827615 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: -61.200 (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: 48 Temperature: 1.300000 Total energy: -439.547333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.547333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.747333 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -72.121 Base-Backbone interact. energy: -1.426 local terms energy: -160.058940 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -0.695 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: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -446.395499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.395499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.795499 (E_RNA) where: Base-Base interactions energy: -217.304 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.106 local terms energy: -171.385807 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -22.064 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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -834.261132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.261132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.461132 (E_RNA) where: Base-Base interactions energy: -522.636 where: short stacking energy: -210.280 Base-Backbone interact. energy: -1.746 local terms energy: -245.079105 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -58.459 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -798.404668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.404668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.604668 (E_RNA) where: Base-Base interactions energy: -512.277 where: short stacking energy: -214.188 Base-Backbone interact. energy: -1.334 local terms energy: -219.993517 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -58.177 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -805.338620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.338620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.538620 (E_RNA) where: Base-Base interactions energy: -523.305 where: short stacking energy: -196.217 Base-Backbone interact. energy: -0.861 local terms energy: -216.373208 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -62.000 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -713.831040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.831040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.031040 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -181.037 Base-Backbone interact. energy: -1.216 local terms energy: -226.351052 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -56.641 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -703.706875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.706875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.506875 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -195.271 Base-Backbone interact. energy: -0.363 local terms energy: -240.489143 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -62.803 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -636.874035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.874035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.074035 (E_RNA) where: Base-Base interactions energy: -378.186 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.233 local terms energy: -193.654855 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -47.094 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -598.434991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234991 (E_RNA) where: Base-Base interactions energy: -362.531 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.882 local terms energy: -191.822420 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -29.232 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -451.667862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.667862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.667862 (E_RNA) where: Base-Base interactions energy: -230.272 where: short stacking energy: -97.058 Base-Backbone interact. energy: -0.247 local terms energy: -158.148922 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: -63.000 (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: 49 Temperature: 1.300000 Total energy: -432.307742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.307742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.507742 (E_RNA) where: Base-Base interactions energy: -211.222 where: short stacking energy: -93.429 Base-Backbone interact. energy: -0.914 local terms energy: -155.372230 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -11.410 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: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -448.067431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.067431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.867431 (E_RNA) where: Base-Base interactions energy: -229.545 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.699 local terms energy: -156.623176 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: -61.200 (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: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -843.194156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.194156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.194156 (E_RNA) where: Base-Base interactions energy: -537.851 where: short stacking energy: -223.344 Base-Backbone interact. energy: -1.102 local terms energy: -241.241681 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -68.304 Dist. restrs. and SS energy: -63.000 (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: 50 Temperature: 0.950000 Total energy: -799.658149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.658149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.858149 (E_RNA) where: Base-Base interactions energy: -486.713 where: short stacking energy: -216.100 Base-Backbone interact. energy: -1.478 local terms energy: -246.666919 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -57.043 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -784.528810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.528810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.728810 (E_RNA) where: Base-Base interactions energy: -489.668 where: short stacking energy: -197.524 Base-Backbone interact. energy: -0.794 local terms energy: -229.266493 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -61.591 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: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -731.427401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.427401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.627401 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -180.142 Base-Backbone interact. energy: -0.086 local terms energy: -231.210617 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -51.966 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -695.924074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.924074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.124074 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -184.494 Base-Backbone interact. energy: -0.202 local terms energy: -221.830901 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -53.372 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -675.296318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.296318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.296318 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.214 local terms energy: -239.133212 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -55.634 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -588.275754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.275754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.475754 (E_RNA) where: Base-Base interactions energy: -355.572 where: short stacking energy: -150.739 Base-Backbone interact. energy: 0.230 local terms energy: -186.133273 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -27.952 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -489.658454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.658454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.258454 (E_RNA) where: Base-Base interactions energy: -265.190 where: short stacking energy: -124.239 Base-Backbone interact. energy: 0.322 local terms energy: -165.390346 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -23.599 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -430.635172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.635172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.635172 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -81.854 Base-Backbone interact. energy: -1.342 local terms energy: -150.249439 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -439.354540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.354540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.554540 (E_RNA) where: Base-Base interactions energy: -207.136 where: short stacking energy: -92.791 Base-Backbone interact. energy: 0.406 local terms energy: -167.825035 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -20.057 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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -839.743566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.743566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.943566 (E_RNA) where: Base-Base interactions energy: -522.695 where: short stacking energy: -217.115 Base-Backbone interact. energy: -0.698 local terms energy: -251.550892 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -72.336 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: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -802.958060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.958060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.158060 (E_RNA) where: Base-Base interactions energy: -485.178 where: short stacking energy: -217.715 Base-Backbone interact. energy: -1.647 local terms energy: -251.333410 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -64.756 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -816.701275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.701275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.901275 (E_RNA) where: Base-Base interactions energy: -509.820 where: short stacking energy: -212.149 Base-Backbone interact. energy: -0.429 local terms energy: -241.652901 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -68.141 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: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -726.140081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.140081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.340081 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -198.044 Base-Backbone interact. energy: -0.185 local terms energy: -217.803345 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -56.651 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -683.359273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.359273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.359273 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -177.927 Base-Backbone interact. energy: -1.155 local terms energy: -231.864226 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: -63.000 (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: 51 Temperature: 1.150000 Total energy: -663.256092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.256092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.256092 (E_RNA) where: Base-Base interactions energy: -403.464 where: short stacking energy: -185.253 Base-Backbone interact. energy: -0.576 local terms energy: -223.216012 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -59.063 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -588.838739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.438739 (E_RNA) where: Base-Base interactions energy: -344.466 where: short stacking energy: -134.044 Base-Backbone interact. energy: -2.067 local terms energy: -200.906182 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -40.142 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -537.682348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.482348 (E_RNA) where: Base-Base interactions energy: -292.187 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.517 local terms energy: -183.777669 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: -61.200 (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: 51 Temperature: 1.300000 Total energy: -447.327585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.327585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.127585 (E_RNA) where: Base-Base interactions energy: -236.641 where: short stacking energy: -96.371 Base-Backbone interact. energy: -0.183 local terms energy: -149.303667 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -470.933567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.933567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.933567 (E_RNA) where: Base-Base interactions energy: -225.420 where: short stacking energy: -111.396 Base-Backbone interact. energy: 2.615 local terms energy: -185.128269 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -827.298641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.298641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.498641 (E_RNA) where: Base-Base interactions energy: -513.646 where: short stacking energy: -202.953 Base-Backbone interact. energy: -0.628 local terms energy: -248.224173 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -61.095 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -794.262071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.262071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.262071 (E_RNA) where: Base-Base interactions energy: -486.538 where: short stacking energy: -211.957 Base-Backbone interact. energy: -0.439 local terms energy: -244.284881 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: -63.000 (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: 52 Temperature: 1.000000 Total energy: -790.512439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.512439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.712439 (E_RNA) where: Base-Base interactions energy: -483.763 where: short stacking energy: -194.968 Base-Backbone interact. energy: -0.608 local terms energy: -241.342189 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -61.402 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -758.815062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.815062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.615062 (E_RNA) where: Base-Base interactions energy: -469.188 where: short stacking energy: -196.042 Base-Backbone interact. energy: -0.308 local terms energy: -228.118975 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: -61.200 (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: 52 Temperature: 1.100000 Total energy: -680.914087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.914087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.914087 (E_RNA) where: Base-Base interactions energy: -417.855 where: short stacking energy: -169.311 Base-Backbone interact. energy: -1.295 local terms energy: -225.764840 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -43.775 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: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -626.200374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.200374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000374 (E_RNA) where: Base-Base interactions energy: -349.858 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.162 local terms energy: -214.979785 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: -61.200 (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: 52 Temperature: 1.200000 Total energy: -597.050194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.050194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.850194 (E_RNA) where: Base-Base interactions energy: -362.815 where: short stacking energy: -142.709 Base-Backbone interact. energy: 1.259 local terms energy: -192.293992 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -34.019 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -536.939341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.139341 (E_RNA) where: Base-Base interactions energy: -281.469 where: short stacking energy: -135.913 Base-Backbone interact. energy: 0.375 local terms energy: -191.045748 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -32.751 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -494.712770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.712770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.512770 (E_RNA) where: Base-Base interactions energy: -257.846 where: short stacking energy: -133.461 Base-Backbone interact. energy: 0.212 local terms energy: -175.878714 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: -61.200 (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: 52 Temperature: 1.350000 Total energy: -463.330524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.330524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.530524 (E_RNA) where: Base-Base interactions energy: -249.385 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.831 local terms energy: -148.314375 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -19.227 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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -821.641114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.641114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.841114 (E_RNA) where: Base-Base interactions energy: -525.970 where: short stacking energy: -200.625 Base-Backbone interact. energy: -0.819 local terms energy: -230.051622 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -61.882 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -799.817032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.817032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.017032 (E_RNA) where: Base-Base interactions energy: -492.735 where: short stacking energy: -213.630 Base-Backbone interact. energy: -0.329 local terms energy: -241.953432 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -61.934 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -787.941974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.941974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.141974 (E_RNA) where: Base-Base interactions energy: -495.153 where: short stacking energy: -200.059 Base-Backbone interact. energy: -0.837 local terms energy: -227.152025 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -61.698 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -779.534285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.534285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.734285 (E_RNA) where: Base-Base interactions energy: -470.305 where: short stacking energy: -195.512 Base-Backbone interact. energy: -0.466 local terms energy: -243.963482 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -58.217 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: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -685.058681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.058681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.058681 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -191.146 Base-Backbone interact. energy: -0.627 local terms energy: -218.695223 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -58.918 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -610.792613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.792613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.392613 (E_RNA) where: Base-Base interactions energy: -383.253 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.502 local terms energy: -185.637165 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -36.086 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -584.829799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.829799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.629799 (E_RNA) where: Base-Base interactions energy: -320.454 where: short stacking energy: -138.692 Base-Backbone interact. energy: 1.041 local terms energy: -204.216848 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: -61.200 (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: 53 Temperature: 1.250000 Total energy: -480.492916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.492916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.492916 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.409 local terms energy: -164.434932 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: -63.000 (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: 53 Temperature: 1.300000 Total energy: -453.453595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.453595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.453595 (E_RNA) where: Base-Base interactions energy: -221.080 where: short stacking energy: -90.462 Base-Backbone interact. energy: -0.601 local terms energy: -168.771977 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: -63.000 (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: 53 Temperature: 1.350000 Total energy: -450.961233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.961233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.961233 (E_RNA) where: Base-Base interactions energy: -227.920 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.439 local terms energy: -159.602013 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -818.754152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.754152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.754152 (E_RNA) where: Base-Base interactions energy: -506.278 where: short stacking energy: -216.112 Base-Backbone interact. energy: -0.638 local terms energy: -248.838003 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: -63.000 (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: 54 Temperature: 0.950000 Total energy: -808.904716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.904716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.904716 (E_RNA) where: Base-Base interactions energy: -501.584 where: short stacking energy: -213.847 Base-Backbone interact. energy: -1.652 local terms energy: -242.668739 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: -63.000 (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: 54 Temperature: 1.000000 Total energy: -792.268170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.268170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.468170 (E_RNA) where: Base-Base interactions energy: -487.407 where: short stacking energy: -195.440 Base-Backbone interact. energy: -1.958 local terms energy: -238.102678 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -64.123 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -782.450242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.450242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.250242 (E_RNA) where: Base-Base interactions energy: -469.705 where: short stacking energy: -187.665 Base-Backbone interact. energy: -0.136 local terms energy: -251.409370 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: -61.200 (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: 54 Temperature: 1.100000 Total energy: -729.352284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.352284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.352284 (E_RNA) where: Base-Base interactions energy: -465.316 where: short stacking energy: -197.744 Base-Backbone interact. energy: -1.159 local terms energy: -226.876823 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -63.892 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -654.350711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.350711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950711 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -165.243 Base-Backbone interact. energy: -1.965 local terms energy: -204.996511 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -43.299 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -582.198451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.198451 (E_RNA) where: Base-Base interactions energy: -320.181 where: short stacking energy: -134.579 Base-Backbone interact. energy: -2.037 local terms energy: -196.980389 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -476.146841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.146841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.946841 (E_RNA) where: Base-Base interactions energy: -234.321 where: short stacking energy: -116.994 Base-Backbone interact. energy: -2.256 local terms energy: -178.369517 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: -61.200 (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: 54 Temperature: 1.300000 Total energy: -447.418614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.418614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.618614 (E_RNA) where: Base-Base interactions energy: -226.069 where: short stacking energy: -100.840 Base-Backbone interact. energy: 0.352 local terms energy: -156.901591 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -4.262 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: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -449.048119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.048119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.248119 (E_RNA) where: Base-Base interactions energy: -241.528 where: short stacking energy: -122.271 Base-Backbone interact. energy: 1.867 local terms energy: -144.586810 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -28.074 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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -839.737409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.737409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.937409 (E_RNA) where: Base-Base interactions energy: -523.822 where: short stacking energy: -215.787 Base-Backbone interact. energy: -0.910 local terms energy: -250.205900 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -64.365 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -827.603445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.603445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.603445 (E_RNA) where: Base-Base interactions energy: -513.870 where: short stacking energy: -208.244 Base-Backbone interact. energy: -0.935 local terms energy: -249.798542 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: -63.000 (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: 55 Temperature: 1.000000 Total energy: -783.273426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.273426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.473426 (E_RNA) where: Base-Base interactions energy: -475.384 where: short stacking energy: -196.477 Base-Backbone interact. energy: -1.141 local terms energy: -241.948659 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -57.691 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -63.269 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -769.067104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.067104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.267104 (E_RNA) where: Base-Base interactions energy: -472.786 where: short stacking energy: -192.744 Base-Backbone interact. energy: -2.114 local terms energy: -229.368021 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -62.334 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -733.160172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.160172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.160172 (E_RNA) where: Base-Base interactions energy: -465.378 where: short stacking energy: -198.933 Base-Backbone interact. energy: -0.115 local terms energy: -231.667637 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -58.829 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -630.248998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.248998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048998 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.948 local terms energy: -184.977592 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -36.134 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -589.037991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.037991 (E_RNA) where: Base-Base interactions energy: -340.992 where: short stacking energy: -141.191 Base-Backbone interact. energy: -0.733 local terms energy: -184.313176 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -461.623230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.623230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.823230 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -110.688 Base-Backbone interact. energy: 0.847 local terms energy: -178.779758 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -9.097 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -491.869758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.869758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.069758 (E_RNA) where: Base-Base interactions energy: -251.827 where: short stacking energy: -107.954 Base-Backbone interact. energy: 1.381 local terms energy: -176.623364 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -21.629 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: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -445.892512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.892512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.892512 (E_RNA) where: Base-Base interactions energy: -241.513 where: short stacking energy: -107.512 Base-Backbone interact. energy: 0.500 local terms energy: -141.879666 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -855.270213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.270213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.470213 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -216.479 Base-Backbone interact. energy: -1.773 local terms energy: -252.677465 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -73.496 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -826.368765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.368765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.568765 (E_RNA) where: Base-Base interactions energy: -498.753 where: short stacking energy: -203.793 Base-Backbone interact. energy: -2.105 local terms energy: -260.710806 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -68.953 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -783.209028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.209028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.409028 (E_RNA) where: Base-Base interactions energy: -484.491 where: short stacking energy: -207.295 Base-Backbone interact. energy: -1.310 local terms energy: -232.608169 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -58.816 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -792.284365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.284365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.284365 (E_RNA) where: Base-Base interactions energy: -479.494 where: short stacking energy: -193.187 Base-Backbone interact. energy: -0.550 local terms energy: -249.240378 where: bonds (distance) C4'-P energy: -54.309 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: -63.000 (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: 56 Temperature: 1.100000 Total energy: -691.434212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.434212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.234212 (E_RNA) where: Base-Base interactions energy: -445.299 where: short stacking energy: -197.547 Base-Backbone interact. energy: -0.192 local terms energy: -211.743172 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -59.350 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -645.569535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.569535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369535 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -151.775 Base-Backbone interact. energy: -0.029 local terms energy: -188.634085 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -41.142 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: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -608.009270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009270 (E_RNA) where: Base-Base interactions energy: -348.668 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.414 local terms energy: -195.926653 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -474.039597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.039597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.239597 (E_RNA) where: Base-Base interactions energy: -243.303 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.260 local terms energy: -165.676304 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -16.514 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -456.387429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.387429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387429 (E_RNA) where: Base-Base interactions energy: -245.404 where: short stacking energy: -110.599 Base-Backbone interact. energy: 0.568 local terms energy: -148.551716 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: -63.000 (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: 56 Temperature: 1.350000 Total energy: -436.503384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.903384 (E_RNA) where: Base-Base interactions energy: -220.558 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.913 local terms energy: -157.432124 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -18.112 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: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -853.401649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.401649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.601649 (E_RNA) where: Base-Base interactions energy: -532.063 where: short stacking energy: -211.833 Base-Backbone interact. energy: -0.607 local terms energy: -255.931307 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -67.933 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: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -811.703123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.703123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.903123 (E_RNA) where: Base-Base interactions energy: -494.333 where: short stacking energy: -211.730 Base-Backbone interact. energy: 0.429 local terms energy: -252.999639 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -66.972 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -804.137712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.137712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.337712 (E_RNA) where: Base-Base interactions energy: -508.800 where: short stacking energy: -208.788 Base-Backbone interact. energy: -1.008 local terms energy: -229.528922 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -59.806 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: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -708.744202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.744202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.744202 (E_RNA) where: Base-Base interactions energy: -458.470 where: short stacking energy: -196.489 Base-Backbone interact. energy: 0.429 local terms energy: -214.703549 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -55.961 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -726.185696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.185696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.385696 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -188.692 Base-Backbone interact. energy: -0.568 local terms energy: -222.586551 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -55.761 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -641.290122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.290122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.490122 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.659 local terms energy: -196.743550 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -43.669 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -576.156610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.756610 (E_RNA) where: Base-Base interactions energy: -326.735 where: short stacking energy: -127.379 Base-Backbone interact. energy: -1.059 local terms energy: -188.962965 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -39.536 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: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -498.302602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.902602 (E_RNA) where: Base-Base interactions energy: -271.917 where: short stacking energy: -132.914 Base-Backbone interact. energy: 2.190 local terms energy: -169.175899 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -23.282 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -498.294954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.294954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.294954 (E_RNA) where: Base-Base interactions energy: -272.904 where: short stacking energy: -132.697 Base-Backbone interact. energy: 0.670 local terms energy: -163.061262 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: -63.000 (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: 57 Temperature: 1.350000 Total energy: -435.474204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.474204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.674204 (E_RNA) where: Base-Base interactions energy: -230.493 where: short stacking energy: -103.321 Base-Backbone interact. energy: -2.641 local terms energy: -137.540235 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -7.927 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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -827.354034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.354034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.554034 (E_RNA) where: Base-Base interactions energy: -514.472 where: short stacking energy: -216.913 Base-Backbone interact. energy: -0.080 local terms energy: -248.002625 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -63.614 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: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -815.679673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.679673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.679673 (E_RNA) where: Base-Base interactions energy: -498.352 where: short stacking energy: -220.766 Base-Backbone interact. energy: -0.886 local terms energy: -253.441528 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: -63.000 (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: 58 Temperature: 1.000000 Total energy: -795.510196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.510196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.510196 (E_RNA) where: Base-Base interactions energy: -504.136 where: short stacking energy: -200.451 Base-Backbone interact. energy: -2.381 local terms energy: -225.993672 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: -63.000 (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: -697.893671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.893671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.893671 (E_RNA) where: Base-Base interactions energy: -453.980 where: short stacking energy: -180.589 Base-Backbone interact. energy: 0.835 local terms energy: -208.747844 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -48.133 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -723.149634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.149634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.149634 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -178.070 Base-Backbone interact. energy: -0.421 local terms energy: -224.516419 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -54.733 Dist. restrs. and SS energy: -63.000 (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: 58 Temperature: 1.150000 Total energy: -626.449258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.449258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049258 (E_RNA) where: Base-Base interactions energy: -373.928 where: short stacking energy: -163.482 Base-Backbone interact. energy: -2.215 local terms energy: -208.906651 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -33.857 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -625.507954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.507954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507954 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.237 local terms energy: -207.013577 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: -63.000 (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: 58 Temperature: 1.250000 Total energy: -467.334712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.334712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.534712 (E_RNA) where: Base-Base interactions energy: -247.896 where: short stacking energy: -99.850 Base-Backbone interact. energy: 0.910 local terms energy: -155.547925 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -10.925 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: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -483.800177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.800177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.000177 (E_RNA) where: Base-Base interactions energy: -245.182 where: short stacking energy: -128.266 Base-Backbone interact. energy: -0.342 local terms energy: -173.475524 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -20.889 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: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -445.215145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.215145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.815145 (E_RNA) where: Base-Base interactions energy: -219.363 where: short stacking energy: -95.391 Base-Backbone interact. energy: 0.242 local terms energy: -166.694713 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -15.333 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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -832.792441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.792441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.992441 (E_RNA) where: Base-Base interactions energy: -519.861 where: short stacking energy: -219.061 Base-Backbone interact. energy: -2.990 local terms energy: -245.141190 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -60.645 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: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -824.948442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.948442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.948442 (E_RNA) where: Base-Base interactions energy: -510.371 where: short stacking energy: -222.131 Base-Backbone interact. energy: -1.164 local terms energy: -250.413103 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: -63.000 (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: -803.416110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.416110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.616110 (E_RNA) where: Base-Base interactions energy: -491.476 where: short stacking energy: -206.306 Base-Backbone interact. energy: 1.559 local terms energy: -248.699107 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -60.330 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: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -700.428898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.428898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.428898 (E_RNA) where: Base-Base interactions energy: -449.782 where: short stacking energy: -182.815 Base-Backbone interact. energy: -1.061 local terms energy: -213.586456 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -52.230 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -721.292110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.292110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.292110 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -183.281 Base-Backbone interact. energy: 0.447 local terms energy: -211.051501 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: -63.000 (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: 59 Temperature: 1.150000 Total energy: -638.432546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.432546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.632546 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -155.386 Base-Backbone interact. energy: -1.190 local terms energy: -218.133952 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -45.240 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -608.128723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.128723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928723 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -146.996 Base-Backbone interact. energy: -1.261 local terms energy: -195.644515 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -33.674 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -490.671638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.671638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.471638 (E_RNA) where: Base-Base interactions energy: -255.623 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.642 local terms energy: -173.207208 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: -61.200 (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: 59 Temperature: 1.300000 Total energy: -465.518940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.518940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.718940 (E_RNA) where: Base-Base interactions energy: -232.037 where: short stacking energy: -103.750 Base-Backbone interact. energy: -0.132 local terms energy: -168.549827 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -13.975 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: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -415.422531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.422531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.022531 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -86.265 Base-Backbone interact. energy: -0.920 local terms energy: -149.635738 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -10.401 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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -820.526921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.526921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.726921 (E_RNA) where: Base-Base interactions energy: -501.543 where: short stacking energy: -211.906 Base-Backbone interact. energy: -0.871 local terms energy: -253.312511 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -61.473 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -820.736432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.736432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.936432 (E_RNA) where: Base-Base interactions energy: -521.609 where: short stacking energy: -220.358 Base-Backbone interact. energy: 1.184 local terms energy: -235.511718 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -62.726 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -809.223261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.223261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.423261 (E_RNA) where: Base-Base interactions energy: -503.227 where: short stacking energy: -196.559 Base-Backbone interact. energy: -3.310 local terms energy: -237.886419 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -61.102 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -719.864593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.864593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.864593 (E_RNA) where: Base-Base interactions energy: -447.497 where: short stacking energy: -182.408 Base-Backbone interact. energy: 0.047 local terms energy: -236.413955 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -55.057 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -697.701475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.701475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.701475 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -168.125 Base-Backbone interact. energy: 0.724 local terms energy: -194.063518 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: -63.000 (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: 60 Temperature: 1.150000 Total energy: -664.588065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.588065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588065 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -181.121 Base-Backbone interact. energy: -1.071 local terms energy: -217.879331 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: -63.000 (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: 60 Temperature: 1.200000 Total energy: -596.710480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.510480 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.065 local terms energy: -192.074115 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -38.073 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -492.984149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.184149 (E_RNA) where: Base-Base interactions energy: -260.929 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.404 local terms energy: -166.851896 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -22.464 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: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -471.625540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.625540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.625540 (E_RNA) where: Base-Base interactions energy: -241.222 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.285 local terms energy: -167.118490 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: -63.000 (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: 60 Temperature: 1.350000 Total energy: -411.794651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.794651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.994651 (E_RNA) where: Base-Base interactions energy: -219.965 where: short stacking energy: -100.708 Base-Backbone interact. energy: -1.129 local terms energy: -134.900950 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -5.012 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: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -812.935777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.935777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.135777 (E_RNA) where: Base-Base interactions energy: -489.667 where: short stacking energy: -219.044 Base-Backbone interact. energy: 1.631 local terms energy: -260.099285 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -71.456 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -830.393367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.393367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.193367 (E_RNA) where: Base-Base interactions energy: -521.533 where: short stacking energy: -214.879 Base-Backbone interact. energy: -2.334 local terms energy: -245.326341 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: -61.200 (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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -793.577976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.577976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.177976 (E_RNA) where: Base-Base interactions energy: -486.325 where: short stacking energy: -209.436 Base-Backbone interact. energy: -1.684 local terms energy: -246.169344 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -62.111 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -724.461162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.461162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.461162 (E_RNA) where: Base-Base interactions energy: -462.316 where: short stacking energy: -193.405 Base-Backbone interact. energy: -0.031 local terms energy: -226.113946 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -59.579 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -748.927251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.927251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.127251 (E_RNA) where: Base-Base interactions energy: -465.129 where: short stacking energy: -188.448 Base-Backbone interact. energy: -1.706 local terms energy: -217.292109 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -46.983 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -639.133433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.133433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733433 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.114 local terms energy: -202.095134 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -40.577 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -579.220471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.220471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.820471 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -158.202 Base-Backbone interact. energy: 1.567 local terms energy: -176.486946 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -39.183 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: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -518.513789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.513789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.713789 (E_RNA) where: Base-Base interactions energy: -285.951 where: short stacking energy: -124.625 Base-Backbone interact. energy: 2.058 local terms energy: -169.820677 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -22.729 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: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -457.857369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.857369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.657369 (E_RNA) where: Base-Base interactions energy: -238.203 where: short stacking energy: -109.415 Base-Backbone interact. energy: 0.534 local terms energy: -158.988933 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: -61.200 (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: 61 Temperature: 1.350000 Total energy: -439.365847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.365847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.965847 (E_RNA) where: Base-Base interactions energy: -217.350 where: short stacking energy: -112.608 Base-Backbone interact. energy: -1.664 local terms energy: -160.951423 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -9.957 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: 62 Temperature: 0.900000 Total energy: -852.261228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.261228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.461228 (E_RNA) where: Base-Base interactions energy: -545.911 where: short stacking energy: -209.814 Base-Backbone interact. energy: -1.726 local terms energy: -239.824099 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -61.922 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: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -805.621507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.621507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.821507 (E_RNA) where: Base-Base interactions energy: -494.176 where: short stacking energy: -207.859 Base-Backbone interact. energy: -1.972 local terms energy: -244.672849 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -67.873 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -768.742035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.742035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.742035 (E_RNA) where: Base-Base interactions energy: -486.578 where: short stacking energy: -208.363 Base-Backbone interact. energy: -1.639 local terms energy: -244.524929 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -63.072 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -791.679720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.679720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.879720 (E_RNA) where: Base-Base interactions energy: -500.687 where: short stacking energy: -196.437 Base-Backbone interact. energy: 1.047 local terms energy: -227.240014 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -61.154 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -747.850502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.850502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.050502 (E_RNA) where: Base-Base interactions energy: -460.023 where: short stacking energy: -196.146 Base-Backbone interact. energy: 1.033 local terms energy: -224.060495 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -52.758 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -610.040673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.040673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.240673 (E_RNA) where: Base-Base interactions energy: -335.579 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.509 local terms energy: -209.152220 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -36.659 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -562.905036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.905036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.105036 (E_RNA) where: Base-Base interactions energy: -319.898 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.855 local terms energy: -177.351808 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -37.712 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -560.293127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.093127 (E_RNA) where: Base-Base interactions energy: -344.270 where: short stacking energy: -141.091 Base-Backbone interact. energy: 1.180 local terms energy: -174.002802 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -27.544 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: 62 Temperature: 1.300000 Total energy: -450.236477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.236477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.836477 (E_RNA) where: Base-Base interactions energy: -233.350 where: short stacking energy: -103.228 Base-Backbone interact. energy: -1.268 local terms energy: -156.218347 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -17.972 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: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -429.279205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.279205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.279205 (E_RNA) where: Base-Base interactions energy: -208.568 where: short stacking energy: -95.446 Base-Backbone interact. energy: -1.379 local terms energy: -156.332306 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: -63.000 (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: 63 Temperature: 0.900000 Total energy: -872.243469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.243469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.443469 (E_RNA) where: Base-Base interactions energy: -552.534 where: short stacking energy: -231.814 Base-Backbone interact. energy: -1.158 local terms energy: -253.750850 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -64.707 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: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -797.968694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.968694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.168694 (E_RNA) where: Base-Base interactions energy: -478.425 where: short stacking energy: -207.428 Base-Backbone interact. energy: -1.315 local terms energy: -253.428609 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -69.271 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: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -743.121481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.121481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.121481 (E_RNA) where: Base-Base interactions energy: -471.193 where: short stacking energy: -219.888 Base-Backbone interact. energy: -0.434 local terms energy: -235.493542 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -59.655 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -784.092633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.092633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.292633 (E_RNA) where: Base-Base interactions energy: -482.696 where: short stacking energy: -195.553 Base-Backbone interact. energy: -0.392 local terms energy: -236.204116 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -56.132 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -707.872008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.872008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.072008 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -183.766 Base-Backbone interact. energy: 1.840 local terms energy: -224.633340 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.343 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -641.083891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.083891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883891 (E_RNA) where: Base-Base interactions energy: -374.809 where: short stacking energy: -162.261 Base-Backbone interact. energy: 1.117 local terms energy: -206.191595 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: -61.200 (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: 63 Temperature: 1.200000 Total energy: -577.211667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.211667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.411667 (E_RNA) where: Base-Base interactions energy: -346.819 where: short stacking energy: -145.209 Base-Backbone interact. energy: -1.097 local terms energy: -164.495820 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -24.798 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -556.529275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.529275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129275 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.272 local terms energy: -188.462502 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -38.368 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -458.184576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.184576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.184576 (E_RNA) where: Base-Base interactions energy: -222.501 where: short stacking energy: -110.648 Base-Backbone interact. energy: -1.276 local terms energy: -171.407785 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -410.033172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.033172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.033172 (E_RNA) where: Base-Base interactions energy: -207.304 where: short stacking energy: -93.323 Base-Backbone interact. energy: -0.562 local terms energy: -139.167500 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: -63.000 (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: 64 Temperature: 0.900000 Total energy: -861.001683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.001683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.001683 (E_RNA) where: Base-Base interactions energy: -545.708 where: short stacking energy: -207.852 Base-Backbone interact. energy: -1.104 local terms energy: -251.189583 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: -63.000 (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: 64 Temperature: 0.950000 Total energy: -807.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.230515 (E_RNA) where: Base-Base interactions energy: -493.509 where: short stacking energy: -192.041 Base-Backbone interact. energy: 0.524 local terms energy: -249.245670 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -63.278 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -750.195651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.195651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.195651 (E_RNA) where: Base-Base interactions energy: -458.745 where: short stacking energy: -203.332 Base-Backbone interact. energy: -0.421 local terms energy: -255.029421 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -72.666 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: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -778.133424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.133424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.333424 (E_RNA) where: Base-Base interactions energy: -475.865 where: short stacking energy: -189.723 Base-Backbone interact. energy: -2.743 local terms energy: -234.724955 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -53.067 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -630.639960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.639960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839960 (E_RNA) where: Base-Base interactions energy: -346.263 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.777 local terms energy: -218.800072 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -52.451 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -705.017438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.017438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.217438 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -184.857 Base-Backbone interact. energy: -0.639 local terms energy: -196.265566 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -44.850 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -579.601710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.401710 (E_RNA) where: Base-Base interactions energy: -336.631 where: short stacking energy: -143.681 Base-Backbone interact. energy: -2.579 local terms energy: -197.192084 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -45.120 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: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -593.728397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.728397 (E_RNA) where: Base-Base interactions energy: -347.727 where: short stacking energy: -156.357 Base-Backbone interact. energy: -1.948 local terms energy: -181.053457 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: -63.000 (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: 64 Temperature: 1.300000 Total energy: -486.308330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.308330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.508330 (E_RNA) where: Base-Base interactions energy: -250.624 where: short stacking energy: -113.560 Base-Backbone interact. energy: -0.304 local terms energy: -170.579980 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -15.835 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: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -423.427578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.427578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.627578 (E_RNA) where: Base-Base interactions energy: -210.350 where: short stacking energy: -87.534 Base-Backbone interact. energy: -1.069 local terms energy: -147.207943 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -10.083 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: 65 Temperature: 0.900000 Total energy: -849.712759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.712759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.912759 (E_RNA) where: Base-Base interactions energy: -537.357 where: short stacking energy: -230.116 Base-Backbone interact. energy: 5.307 local terms energy: -252.862392 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -64.856 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: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -815.579916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.579916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.779916 (E_RNA) where: Base-Base interactions energy: -511.892 where: short stacking energy: -202.756 Base-Backbone interact. energy: -0.268 local terms energy: -238.619623 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -61.674 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -760.926552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.926552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.926552 (E_RNA) where: Base-Base interactions energy: -470.060 where: short stacking energy: -199.817 Base-Backbone interact. energy: -0.115 local terms energy: -254.751633 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -67.262 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -773.856842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.856842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.656842 (E_RNA) where: Base-Base interactions energy: -479.484 where: short stacking energy: -179.950 Base-Backbone interact. energy: 0.438 local terms energy: -233.610418 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: -61.200 (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: 65 Temperature: 1.100000 Total energy: -679.132138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.132138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.132138 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -203.220 Base-Backbone interact. energy: -0.184 local terms energy: -200.699322 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: -63.000 (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: 65 Temperature: 1.150000 Total energy: -730.880627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.880627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.080627 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -179.526 Base-Backbone interact. energy: 0.405 local terms energy: -223.691533 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -55.345 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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -583.346481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.146481 (E_RNA) where: Base-Base interactions energy: -350.289 where: short stacking energy: -156.865 Base-Backbone interact. energy: 2.356 local terms energy: -192.214262 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -46.677 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -464.449704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.449704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.649704 (E_RNA) where: Base-Base interactions energy: -236.479 where: short stacking energy: -116.163 Base-Backbone interact. energy: -0.253 local terms energy: -162.917501 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -17.200 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: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -585.685291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.685291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.685291 (E_RNA) where: Base-Base interactions energy: -344.757 where: short stacking energy: -141.058 Base-Backbone interact. energy: -1.189 local terms energy: -176.739140 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -435.631428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.631428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.831428 (E_RNA) where: Base-Base interactions energy: -222.938 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.701 local terms energy: -147.192435 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -11.843 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: 66 Temperature: 0.900000 Total energy: -851.716149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.716149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.716149 (E_RNA) where: Base-Base interactions energy: -542.900 where: short stacking energy: -209.293 Base-Backbone interact. energy: 0.270 local terms energy: -246.085582 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: -63.000 (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: 66 Temperature: 0.950000 Total energy: -806.455858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.455858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.255858 (E_RNA) where: Base-Base interactions energy: -504.541 where: short stacking energy: -210.726 Base-Backbone interact. energy: -0.225 local terms energy: -240.489675 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -55.691 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: -61.200 (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: 66 Temperature: 1.000000 Total energy: -784.603257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.603257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.603257 (E_RNA) where: Base-Base interactions energy: -478.906 where: short stacking energy: -218.924 Base-Backbone interact. energy: -0.950 local terms energy: -268.747629 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -69.244 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -779.817983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.817983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.817983 (E_RNA) where: Base-Base interactions energy: -502.290 where: short stacking energy: -210.120 Base-Backbone interact. energy: -2.091 local terms energy: -212.436563 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: -63.000 (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: 66 Temperature: 1.100000 Total energy: -695.146456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.146456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.346456 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.298 local terms energy: -219.247914 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -57.063 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -669.953024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.953024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.153024 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -183.078 Base-Backbone interact. energy: -0.332 local terms energy: -213.578140 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -54.667 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -580.790119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.790119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.590119 (E_RNA) where: Base-Base interactions energy: -353.057 where: short stacking energy: -136.889 Base-Backbone interact. energy: 0.879 local terms energy: -185.411989 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -36.869 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -478.556445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.556445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.556445 (E_RNA) where: Base-Base interactions energy: -232.782 where: short stacking energy: -109.533 Base-Backbone interact. energy: 1.943 local terms energy: -184.717554 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: -63.000 (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: -583.223079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.223079 (E_RNA) where: Base-Base interactions energy: -340.006 where: short stacking energy: -144.905 Base-Backbone interact. energy: 0.089 local terms energy: -180.306509 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -421.677790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.677790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.677790 (E_RNA) where: Base-Base interactions energy: -219.155 where: short stacking energy: -93.339 Base-Backbone interact. energy: 1.143 local terms energy: -140.666345 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: -63.000 (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: 67 Temperature: 0.900000 Total energy: -838.793803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.793803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.993803 (E_RNA) where: Base-Base interactions energy: -544.968 where: short stacking energy: -208.437 Base-Backbone interact. energy: 1.236 local terms energy: -230.261935 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -55.181 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -813.143349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.143349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.343349 (E_RNA) where: Base-Base interactions energy: -496.094 where: short stacking energy: -214.502 Base-Backbone interact. energy: -1.038 local terms energy: -251.211117 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -68.196 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -781.978211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.978211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.978211 (E_RNA) where: Base-Base interactions energy: -489.656 where: short stacking energy: -213.036 Base-Backbone interact. energy: -0.422 local terms energy: -255.899382 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -73.843 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -779.090377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.090377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.090377 (E_RNA) where: Base-Base interactions energy: -489.052 where: short stacking energy: -206.849 Base-Backbone interact. energy: -0.702 local terms energy: -226.336461 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -70.582 Dist. restrs. and SS energy: -63.000 (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: 67 Temperature: 1.100000 Total energy: -727.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.810101 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -187.988 Base-Backbone interact. energy: 1.275 local terms energy: -226.336299 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: -61.200 (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: 67 Temperature: 1.150000 Total energy: -662.422460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.422460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.622460 (E_RNA) where: Base-Base interactions energy: -368.770 where: short stacking energy: -171.283 Base-Backbone interact. energy: 0.602 local terms energy: -229.454557 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -53.759 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -564.709597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.509597 (E_RNA) where: Base-Base interactions energy: -341.570 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.541 local terms energy: -179.398184 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -37.281 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -605.194260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.794260 (E_RNA) where: Base-Base interactions energy: -347.740 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.817 local terms energy: -197.237074 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -38.413 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: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -456.496371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.496371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.696371 (E_RNA) where: Base-Base interactions energy: -233.563 where: short stacking energy: -96.926 Base-Backbone interact. energy: -0.119 local terms energy: -158.014688 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -15.625 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -402.922456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.922456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.122456 (E_RNA) where: Base-Base interactions energy: -193.639 where: short stacking energy: -88.470 Base-Backbone interact. energy: -1.376 local terms energy: -152.107411 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -11.972 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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -822.232153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.232153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.432153 (E_RNA) where: Base-Base interactions energy: -500.191 where: short stacking energy: -215.836 Base-Backbone interact. energy: -0.759 local terms energy: -256.482233 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -66.670 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -834.893273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.893273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.093273 (E_RNA) where: Base-Base interactions energy: -518.010 where: short stacking energy: -208.750 Base-Backbone interact. energy: -0.798 local terms energy: -251.285887 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -62.213 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -783.766005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.766005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.766005 (E_RNA) where: Base-Base interactions energy: -483.006 where: short stacking energy: -208.360 Base-Backbone interact. energy: -0.825 local terms energy: -236.935039 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -61.328 Dist. restrs. and SS energy: -63.000 (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: 68 Temperature: 1.050000 Total energy: -773.274927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.274927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.274927 (E_RNA) where: Base-Base interactions energy: -494.191 where: short stacking energy: -213.537 Base-Backbone interact. energy: 0.330 local terms energy: -243.413886 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -69.541 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -715.487660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.487660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.687660 (E_RNA) where: Base-Base interactions energy: -428.511 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.118 local terms energy: -222.059507 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -43.797 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -643.516511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.516511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316511 (E_RNA) where: Base-Base interactions energy: -376.110 where: short stacking energy: -179.661 Base-Backbone interact. energy: 1.095 local terms energy: -207.301845 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: -61.200 (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: 68 Temperature: 1.200000 Total energy: -653.245623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.245623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445623 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.945 local terms energy: -197.603652 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -40.416 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: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -554.546173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.546173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.346173 (E_RNA) where: Base-Base interactions energy: -324.226 where: short stacking energy: -134.228 Base-Backbone interact. energy: -1.913 local terms energy: -185.207360 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -30.637 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: 68 Temperature: 1.300000 Total energy: -443.603021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.603021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.603021 (E_RNA) where: Base-Base interactions energy: -207.641 where: short stacking energy: -90.907 Base-Backbone interact. energy: 1.028 local terms energy: -173.989833 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -390.156831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.156831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.356831 (E_RNA) where: Base-Base interactions energy: -188.141 where: short stacking energy: -91.765 Base-Backbone interact. energy: -0.007 local terms energy: -146.208614 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -8.844 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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -833.052661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.052661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.052661 (E_RNA) where: Base-Base interactions energy: -514.027 where: short stacking energy: -205.364 Base-Backbone interact. energy: -0.800 local terms energy: -255.226260 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -67.443 Dist. restrs. and SS energy: -63.000 (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: 69 Temperature: 0.950000 Total energy: -834.128241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.128241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.328241 (E_RNA) where: Base-Base interactions energy: -527.317 where: short stacking energy: -208.745 Base-Backbone interact. energy: -0.428 local terms energy: -241.582757 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -58.159 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -788.442706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.442706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.442706 (E_RNA) where: Base-Base interactions energy: -468.197 where: short stacking energy: -195.370 Base-Backbone interact. energy: 0.647 local terms energy: -257.893113 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: -63.000 (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: 69 Temperature: 1.050000 Total energy: -753.771506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.771506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.971506 (E_RNA) where: Base-Base interactions energy: -457.862 where: short stacking energy: -181.403 Base-Backbone interact. energy: 1.907 local terms energy: -233.016513 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -57.206 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -735.356762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.356762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.356762 (E_RNA) where: Base-Base interactions energy: -454.596 where: short stacking energy: -198.183 Base-Backbone interact. energy: -0.079 local terms energy: -244.681588 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -66.744 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -626.991669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.991669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.991669 (E_RNA) where: Base-Base interactions energy: -363.041 where: short stacking energy: -153.488 Base-Backbone interact. energy: -1.116 local terms energy: -199.834311 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: -63.000 (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: 69 Temperature: 1.200000 Total energy: -609.677033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.677033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877033 (E_RNA) where: Base-Base interactions energy: -344.264 where: short stacking energy: -142.590 Base-Backbone interact. energy: -1.110 local terms energy: -199.502891 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -41.282 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -484.264857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.264857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.064857 (E_RNA) where: Base-Base interactions energy: -245.634 where: short stacking energy: -104.005 Base-Backbone interact. energy: -1.704 local terms energy: -175.727166 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: -61.200 (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: 69 Temperature: 1.300000 Total energy: -509.181273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.181273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.981273 (E_RNA) where: Base-Base interactions energy: -292.240 where: short stacking energy: -133.257 Base-Backbone interact. energy: 2.136 local terms energy: -175.877240 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -29.356 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -400.014426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.014426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.414426 (E_RNA) where: Base-Base interactions energy: -190.618 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.467 local terms energy: -151.329450 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -3.615 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: 70 Temperature: 0.900000 Total energy: -852.654213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.654213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.854213 (E_RNA) where: Base-Base interactions energy: -532.099 where: short stacking energy: -220.285 Base-Backbone interact. energy: -2.197 local terms energy: -253.557685 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -57.968 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -819.491126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.491126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.491126 (E_RNA) where: Base-Base interactions energy: -515.968 where: short stacking energy: -210.576 Base-Backbone interact. energy: 0.847 local terms energy: -241.369803 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -779.108867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.108867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.908867 (E_RNA) where: Base-Base interactions energy: -482.901 where: short stacking energy: -201.088 Base-Backbone interact. energy: -0.765 local terms energy: -234.243355 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: -61.200 (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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -739.959824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.959824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.759824 (E_RNA) where: Base-Base interactions energy: -449.469 where: short stacking energy: -196.468 Base-Backbone interact. energy: -0.297 local terms energy: -228.993403 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: -61.200 (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: 70 Temperature: 1.100000 Total energy: -755.608726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.608726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.608726 (E_RNA) where: Base-Base interactions energy: -472.897 where: short stacking energy: -217.032 Base-Backbone interact. energy: -0.150 local terms energy: -246.561702 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -73.197 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -641.303156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.303156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503156 (E_RNA) where: Base-Base interactions energy: -356.856 where: short stacking energy: -162.190 Base-Backbone interact. energy: 0.952 local terms energy: -220.599153 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -41.368 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -617.052429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.052429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.252429 (E_RNA) where: Base-Base interactions energy: -361.834 where: short stacking energy: -147.824 Base-Backbone interact. energy: 0.617 local terms energy: -191.035185 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -40.819 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -456.752275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.752275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.952275 (E_RNA) where: Base-Base interactions energy: -232.312 where: short stacking energy: -107.137 Base-Backbone interact. energy: -1.324 local terms energy: -158.316613 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -12.865 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: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -523.478265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.478265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.078265 (E_RNA) where: Base-Base interactions energy: -321.544 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.537 local terms energy: -159.996925 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -27.374 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -426.945230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.945230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.145230 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.407 local terms energy: -144.349130 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -9.109 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: 71 Temperature: 0.900000 Total energy: -853.327598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.327598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.527598 (E_RNA) where: Base-Base interactions energy: -546.491 where: short stacking energy: -214.335 Base-Backbone interact. energy: -0.613 local terms energy: -241.423660 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -62.553 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: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -810.040902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.040902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.240902 (E_RNA) where: Base-Base interactions energy: -494.393 where: short stacking energy: -210.962 Base-Backbone interact. energy: -0.273 local terms energy: -250.575301 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -63.329 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -765.513258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.513258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.713258 (E_RNA) where: Base-Base interactions energy: -475.234 where: short stacking energy: -188.279 Base-Backbone interact. energy: -1.554 local terms energy: -223.925660 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -54.130 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -773.622318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.622318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.622318 (E_RNA) where: Base-Base interactions energy: -493.809 where: short stacking energy: -217.869 Base-Backbone interact. energy: -0.187 local terms energy: -243.626135 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -75.446 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: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -727.585348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.585348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.785348 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -174.507 Base-Backbone interact. energy: -2.114 local terms energy: -228.277778 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -43.851 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -652.467174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.467174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467174 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -155.192 Base-Backbone interact. energy: -1.255 local terms energy: -208.702724 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: -63.000 (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: 71 Temperature: 1.200000 Total energy: -592.623716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223716 (E_RNA) where: Base-Base interactions energy: -324.710 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.726 local terms energy: -207.788109 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -42.895 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -547.395341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.395341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.995341 (E_RNA) where: Base-Base interactions energy: -331.299 where: short stacking energy: -150.828 Base-Backbone interact. energy: -1.400 local terms energy: -173.296132 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -31.905 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -450.798562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.998562 (E_RNA) where: Base-Base interactions energy: -212.023 where: short stacking energy: -103.082 Base-Backbone interact. energy: -0.042 local terms energy: -173.934102 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -20.574 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -444.971298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.971298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.171298 (E_RNA) where: Base-Base interactions energy: -223.215 where: short stacking energy: -96.177 Base-Backbone interact. energy: 3.815 local terms energy: -160.771528 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -18.819 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: 72 Temperature: 0.900000 Total energy: -860.255278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.255278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.455278 (E_RNA) where: Base-Base interactions energy: -560.342 where: short stacking energy: -218.690 Base-Backbone interact. energy: -0.936 local terms energy: -234.177236 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -64.265 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: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -803.489555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.489555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.089555 (E_RNA) where: Base-Base interactions energy: -482.192 where: short stacking energy: -203.006 Base-Backbone interact. energy: -0.350 local terms energy: -261.547111 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -70.948 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -792.243293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.243293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.243293 (E_RNA) where: Base-Base interactions energy: -500.073 where: short stacking energy: -237.886 Base-Backbone interact. energy: -0.658 local terms energy: -255.511822 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -71.351 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: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -746.552029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.552029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.752029 (E_RNA) where: Base-Base interactions energy: -454.575 where: short stacking energy: -201.553 Base-Backbone interact. energy: 0.011 local terms energy: -227.187686 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -53.938 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: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -711.824836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.824836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.424836 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -182.553 Base-Backbone interact. energy: -0.869 local terms energy: -219.897722 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -46.027 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: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -659.498689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.498689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698689 (E_RNA) where: Base-Base interactions energy: -384.944 where: short stacking energy: -173.451 Base-Backbone interact. energy: -1.976 local terms energy: -207.778498 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -58.735 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -566.048581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.848581 (E_RNA) where: Base-Base interactions energy: -339.090 where: short stacking energy: -137.129 Base-Backbone interact. energy: -0.444 local terms energy: -183.315164 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -34.946 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: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -594.215597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.415597 (E_RNA) where: Base-Base interactions energy: -331.655 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.774 local terms energy: -196.987077 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -40.908 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -440.809612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.809612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.009612 (E_RNA) where: Base-Base interactions energy: -215.773 where: short stacking energy: -92.664 Base-Backbone interact. energy: 2.161 local terms energy: -162.397838 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -20.764 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: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -446.044080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.044080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244080 (E_RNA) where: Base-Base interactions energy: -224.113 where: short stacking energy: -94.791 Base-Backbone interact. energy: -0.363 local terms energy: -156.768126 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -20.935 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: 73 Temperature: 0.900000 Total energy: -856.520321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.520321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.520321 (E_RNA) where: Base-Base interactions energy: -550.355 where: short stacking energy: -210.294 Base-Backbone interact. energy: -1.148 local terms energy: -242.016885 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: -63.000 (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: 73 Temperature: 0.950000 Total energy: -802.832277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.832277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.832277 (E_RNA) where: Base-Base interactions energy: -519.515 where: short stacking energy: -229.106 Base-Backbone interact. energy: -0.715 local terms energy: -246.603029 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -70.491 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: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -796.409539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.409539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.609539 (E_RNA) where: Base-Base interactions energy: -496.212 where: short stacking energy: -196.517 Base-Backbone interact. energy: 2.466 local terms energy: -237.863840 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -63.964 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -742.588991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.588991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.788991 (E_RNA) where: Base-Base interactions energy: -450.830 where: short stacking energy: -185.196 Base-Backbone interact. energy: -0.160 local terms energy: -226.798330 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -52.433 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: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -711.726698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.726698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.926698 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -179.553 Base-Backbone interact. energy: -0.817 local terms energy: -214.802315 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -54.244 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: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -679.560918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.560918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.760918 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -179.251 Base-Backbone interact. energy: 0.412 local terms energy: -208.495426 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -48.726 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -577.983570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983570 (E_RNA) where: Base-Base interactions energy: -326.020 where: short stacking energy: -147.899 Base-Backbone interact. energy: -2.823 local terms energy: -204.141080 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -34.634 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -567.546779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.746779 (E_RNA) where: Base-Base interactions energy: -316.010 where: short stacking energy: -132.854 Base-Backbone interact. energy: -1.819 local terms energy: -184.917569 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -33.196 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -430.718077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.718077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.718077 (E_RNA) where: Base-Base interactions energy: -227.078 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.453 local terms energy: -140.186997 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -445.054116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.054116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.854116 (E_RNA) where: Base-Base interactions energy: -226.724 where: short stacking energy: -100.222 Base-Backbone interact. energy: 1.885 local terms energy: -159.015259 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: -61.200 (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: 74 Temperature: 0.900000 Total energy: -856.017334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.017334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.217334 (E_RNA) where: Base-Base interactions energy: -550.627 where: short stacking energy: -204.540 Base-Backbone interact. energy: -2.635 local terms energy: -237.955037 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -61.230 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -799.153832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.153832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.153832 (E_RNA) where: Base-Base interactions energy: -501.355 where: short stacking energy: -218.087 Base-Backbone interact. energy: 0.262 local terms energy: -262.061391 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -71.078 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: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -780.107868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.107868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.307868 (E_RNA) where: Base-Base interactions energy: -487.825 where: short stacking energy: -198.263 Base-Backbone interact. energy: -0.867 local terms energy: -226.616191 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -54.717 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -743.935951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.935951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.935951 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -200.726 Base-Backbone interact. energy: -0.187 local terms energy: -250.416372 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: -63.000 (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: 74 Temperature: 1.100000 Total energy: -764.038769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.038769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.238769 (E_RNA) where: Base-Base interactions energy: -474.121 where: short stacking energy: -191.520 Base-Backbone interact. energy: 2.199 local terms energy: -227.316505 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -53.101 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -628.478297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.478297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.678297 (E_RNA) where: Base-Base interactions energy: -353.348 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.428 local terms energy: -209.902213 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -43.031 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -597.970362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.970362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.970362 (E_RNA) where: Base-Base interactions energy: -353.597 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.469 local terms energy: -180.903726 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: -63.000 (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: 74 Temperature: 1.250000 Total energy: -546.831166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.431166 (E_RNA) where: Base-Base interactions energy: -329.019 where: short stacking energy: -136.745 Base-Backbone interact. energy: 0.163 local terms energy: -176.574615 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -34.333 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: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -444.464989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.464989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.464989 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -110.222 Base-Backbone interact. energy: 1.999 local terms energy: -176.126551 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: -63.000 (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: 74 Temperature: 1.350000 Total energy: -428.014381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.014381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.614381 (E_RNA) where: Base-Base interactions energy: -198.809 where: short stacking energy: -96.064 Base-Backbone interact. energy: -1.327 local terms energy: -168.478715 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -12.740 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: 75 Temperature: 0.900000 Total energy: -857.038181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.038181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.038181 (E_RNA) where: Base-Base interactions energy: -544.265 where: short stacking energy: -212.828 Base-Backbone interact. energy: -0.818 local terms energy: -248.955063 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -68.662 Dist. restrs. and SS energy: -63.000 (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: 75 Temperature: 0.950000 Total energy: -799.219297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.219297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.419297 (E_RNA) where: Base-Base interactions energy: -491.831 where: short stacking energy: -214.648 Base-Backbone interact. energy: 0.791 local terms energy: -243.379923 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -64.097 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -768.745647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.745647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.545647 (E_RNA) where: Base-Base interactions energy: -483.847 where: short stacking energy: -209.221 Base-Backbone interact. energy: -1.314 local terms energy: -249.384302 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -66.261 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: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -767.779699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.779699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.779699 (E_RNA) where: Base-Base interactions energy: -476.862 where: short stacking energy: -201.564 Base-Backbone interact. energy: -1.099 local terms energy: -226.818609 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -705.669130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.669130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.869130 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.268 local terms energy: -211.968196 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -44.760 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -642.365109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.365109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565109 (E_RNA) where: Base-Base interactions energy: -367.627 where: short stacking energy: -153.236 Base-Backbone interact. energy: 0.634 local terms energy: -210.571824 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -40.828 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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -612.185673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.185673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185673 (E_RNA) where: Base-Base interactions energy: -348.063 where: short stacking energy: -137.457 Base-Backbone interact. energy: 0.724 local terms energy: -201.847101 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: -63.000 (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: 75 Temperature: 1.250000 Total energy: -517.744482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.544482 (E_RNA) where: Base-Base interactions energy: -298.929 where: short stacking energy: -132.875 Base-Backbone interact. energy: 0.531 local terms energy: -176.145966 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -23.311 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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -443.503408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.503408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.103408 (E_RNA) where: Base-Base interactions energy: -216.662 where: short stacking energy: -106.983 Base-Backbone interact. energy: 0.886 local terms energy: -168.327271 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -17.829 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: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -421.801743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.801743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.001743 (E_RNA) where: Base-Base interactions energy: -221.725 where: short stacking energy: -94.813 Base-Backbone interact. energy: 0.736 local terms energy: -136.012790 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -10.236 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: 76 Temperature: 0.900000 Total energy: -861.274218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.274218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.474218 (E_RNA) where: Base-Base interactions energy: -547.968 where: short stacking energy: -217.654 Base-Backbone interact. energy: -0.744 local terms energy: -247.762112 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -62.004 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -775.585863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.585863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.585863 (E_RNA) where: Base-Base interactions energy: -474.602 where: short stacking energy: -192.491 Base-Backbone interact. energy: -0.536 local terms energy: -237.448138 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -41.952 tors. eta vs tors. theta energy: -54.271 Dist. restrs. and SS energy: -63.000 (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: 76 Temperature: 1.000000 Total energy: -805.173917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.173917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.373917 (E_RNA) where: Base-Base interactions energy: -500.874 where: short stacking energy: -201.754 Base-Backbone interact. energy: -1.383 local terms energy: -238.116195 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -65.275 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -768.433547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.433547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.433547 (E_RNA) where: Base-Base interactions energy: -483.148 where: short stacking energy: -207.742 Base-Backbone interact. energy: -1.287 local terms energy: -247.998597 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -60.361 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: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -666.389529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.389529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389529 (E_RNA) where: Base-Base interactions energy: -383.597 where: short stacking energy: -180.691 Base-Backbone interact. energy: -0.391 local terms energy: -219.402233 where: bonds (distance) C4'-P energy: -46.541 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: -63.000 (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: -678.459621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.459621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.259621 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.860 local terms energy: -206.125927 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: -61.200 (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: 76 Temperature: 1.200000 Total energy: -613.858195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.858195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058195 (E_RNA) where: Base-Base interactions energy: -359.425 where: short stacking energy: -159.563 Base-Backbone interact. energy: 0.301 local terms energy: -189.934117 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -41.822 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -509.911103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.911103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.711103 (E_RNA) where: Base-Base interactions energy: -286.753 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.218 local terms energy: -179.739498 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -23.804 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: 76 Temperature: 1.300000 Total energy: -441.852111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.852111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.852111 (E_RNA) where: Base-Base interactions energy: -218.372 where: short stacking energy: -107.410 Base-Backbone interact. energy: -0.274 local terms energy: -160.206177 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -444.494407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.494407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.894407 (E_RNA) where: Base-Base interactions energy: -235.956 where: short stacking energy: -118.849 Base-Backbone interact. energy: 0.982 local terms energy: -151.920432 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -26.249 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: 77 Temperature: 0.900000 Total energy: -862.477042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.477042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.677042 (E_RNA) where: Base-Base interactions energy: -550.774 where: short stacking energy: -216.053 Base-Backbone interact. energy: 1.547 local terms energy: -248.450312 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -61.557 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: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -829.655549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.655549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.855549 (E_RNA) where: Base-Base interactions energy: -507.610 where: short stacking energy: -200.487 Base-Backbone interact. energy: -1.167 local terms energy: -256.078993 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -68.180 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -769.387916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.387916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.387916 (E_RNA) where: Base-Base interactions energy: -466.678 where: short stacking energy: -200.095 Base-Backbone interact. energy: -0.712 local terms energy: -238.998324 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: -63.000 (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: 77 Temperature: 1.050000 Total energy: -773.873965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.873965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.273965 (E_RNA) where: Base-Base interactions energy: -492.960 where: short stacking energy: -211.860 Base-Backbone interact. energy: -0.984 local terms energy: -249.329414 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -681.274217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.274217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.274217 (E_RNA) where: Base-Base interactions energy: -386.025 where: short stacking energy: -182.803 Base-Backbone interact. energy: 0.044 local terms energy: -232.293949 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: -63.000 (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: 77 Temperature: 1.150000 Total energy: -680.340620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.340620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.140620 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -186.626 Base-Backbone interact. energy: -1.006 local terms energy: -211.879087 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: -61.200 (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: 77 Temperature: 1.200000 Total energy: -620.896357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.896357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096357 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.544 local terms energy: -203.769651 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -45.937 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -549.759814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.359814 (E_RNA) where: Base-Base interactions energy: -342.798 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.441 local terms energy: -165.121065 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -25.526 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -451.702077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.702077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.502077 (E_RNA) where: Base-Base interactions energy: -231.186 where: short stacking energy: -96.485 Base-Backbone interact. energy: 0.524 local terms energy: -159.839883 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -428.351211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.351211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.551211 (E_RNA) where: Base-Base interactions energy: -214.142 where: short stacking energy: -99.773 Base-Backbone interact. energy: 0.044 local terms energy: -149.452925 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -15.516 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -844.471955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.471955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.671955 (E_RNA) where: Base-Base interactions energy: -543.388 where: short stacking energy: -223.868 Base-Backbone interact. energy: 0.108 local terms energy: -236.392412 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -60.449 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -857.222765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.222765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.422765 (E_RNA) where: Base-Base interactions energy: -554.559 where: short stacking energy: -227.353 Base-Backbone interact. energy: -0.551 local terms energy: -237.313128 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -66.262 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: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -760.992010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.992010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.992010 (E_RNA) where: Base-Base interactions energy: -455.703 where: short stacking energy: -199.622 Base-Backbone interact. energy: -0.497 local terms energy: -241.791761 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: -63.000 (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: 78 Temperature: 1.050000 Total energy: -789.265956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.265956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.265956 (E_RNA) where: Base-Base interactions energy: -502.206 where: short stacking energy: -215.202 Base-Backbone interact. energy: -1.448 local terms energy: -249.612094 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -67.101 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -722.374565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.374565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.574565 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -186.273 Base-Backbone interact. energy: -0.718 local terms energy: -221.254187 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -52.632 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -663.337226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.337226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.537226 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -169.328 Base-Backbone interact. energy: -1.421 local terms energy: -213.860503 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -46.209 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -588.848303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.848303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248303 (E_RNA) where: Base-Base interactions energy: -357.111 where: short stacking energy: -164.864 Base-Backbone interact. energy: -1.363 local terms energy: -190.773521 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: -39.600 (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: 78 Temperature: 1.250000 Total energy: -585.667204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.667204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.667204 (E_RNA) where: Base-Base interactions energy: -320.782 where: short stacking energy: -139.690 Base-Backbone interact. energy: -1.268 local terms energy: -200.616357 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -461.292500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.292500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.092500 (E_RNA) where: Base-Base interactions energy: -226.425 where: short stacking energy: -92.933 Base-Backbone interact. energy: -2.244 local terms energy: -171.423111 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: -61.200 (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: 78 Temperature: 1.350000 Total energy: -441.471837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.471837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.071837 (E_RNA) where: Base-Base interactions energy: -216.225 where: short stacking energy: -98.264 Base-Backbone interact. energy: 5.055 local terms energy: -170.901895 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -13.339 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: 79 Temperature: 0.900000 Total energy: -848.319891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.319891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.519891 (E_RNA) where: Base-Base interactions energy: -543.592 where: short stacking energy: -223.614 Base-Backbone interact. energy: -0.460 local terms energy: -239.467478 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -64.137 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -857.959941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.959941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.159941 (E_RNA) where: Base-Base interactions energy: -547.979 where: short stacking energy: -226.914 Base-Backbone interact. energy: -0.625 local terms energy: -244.556039 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -65.917 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -742.938446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.938446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.938446 (E_RNA) where: Base-Base interactions energy: -455.634 where: short stacking energy: -206.544 Base-Backbone interact. energy: -0.815 local terms energy: -223.488865 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: -63.000 (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: 79 Temperature: 1.050000 Total energy: -806.375974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.375974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.375974 (E_RNA) where: Base-Base interactions energy: -530.657 where: short stacking energy: -228.975 Base-Backbone interact. energy: -0.248 local terms energy: -239.470758 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -69.605 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -770.410406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.410406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.610406 (E_RNA) where: Base-Base interactions energy: -482.296 where: short stacking energy: -198.058 Base-Backbone interact. energy: -0.602 local terms energy: -222.711921 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -58.454 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -628.205590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.205590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005590 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -153.702 Base-Backbone interact. energy: 3.610 local terms energy: -195.290606 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -37.683 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -621.943503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.943503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943503 (E_RNA) where: Base-Base interactions energy: -356.140 where: short stacking energy: -144.879 Base-Backbone interact. energy: 1.439 local terms energy: -204.242505 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: -63.000 (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: -587.447814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.447814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.447814 (E_RNA) where: Base-Base interactions energy: -335.185 where: short stacking energy: -145.170 Base-Backbone interact. energy: -2.011 local terms energy: -187.251353 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -455.032727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.032727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.032727 (E_RNA) where: Base-Base interactions energy: -221.563 where: short stacking energy: -93.880 Base-Backbone interact. energy: -1.627 local terms energy: -168.843200 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: -63.000 (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: 79 Temperature: 1.350000 Total energy: -452.821383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.821383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.821383 (E_RNA) where: Base-Base interactions energy: -244.153 where: short stacking energy: -114.118 Base-Backbone interact. energy: -1.166 local terms energy: -144.502078 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: -63.000 (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: 80 Temperature: 0.900000 Total energy: -857.574363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.574363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.774363 (E_RNA) where: Base-Base interactions energy: -569.364 where: short stacking energy: -221.272 Base-Backbone interact. energy: 0.781 local terms energy: -224.190724 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -61.075 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -842.376086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.376086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.176086 (E_RNA) where: Base-Base interactions energy: -534.236 where: short stacking energy: -203.104 Base-Backbone interact. energy: 6.313 local terms energy: -253.252360 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -71.892 Dist. restrs. and SS energy: -61.200 (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: 80 Temperature: 1.000000 Total energy: -786.506330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.506330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.506330 (E_RNA) where: Base-Base interactions energy: -501.540 where: short stacking energy: -211.458 Base-Backbone interact. energy: -0.517 local terms energy: -248.449560 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -64.936 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -716.359470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.359470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.359470 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -186.102 Base-Backbone interact. energy: -1.050 local terms energy: -224.537564 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -739.290192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.290192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.290192 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -193.593 Base-Backbone interact. energy: 1.325 local terms energy: -243.262973 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: -63.000 (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: 80 Temperature: 1.150000 Total energy: -603.633706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.633706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433706 (E_RNA) where: Base-Base interactions energy: -363.595 where: short stacking energy: -150.833 Base-Backbone interact. energy: 1.852 local terms energy: -198.690421 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -36.360 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -602.390733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.390733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.390733 (E_RNA) where: Base-Base interactions energy: -342.758 where: short stacking energy: -140.121 Base-Backbone interact. energy: 0.414 local terms energy: -197.046606 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -63.000 (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: 80 Temperature: 1.250000 Total energy: -558.413240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.413240 (E_RNA) where: Base-Base interactions energy: -320.812 where: short stacking energy: -135.738 Base-Backbone interact. energy: -1.011 local terms energy: -173.590952 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: -63.000 (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: 80 Temperature: 1.300000 Total energy: -435.963575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.963575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.163575 (E_RNA) where: Base-Base interactions energy: -220.010 where: short stacking energy: -97.233 Base-Backbone interact. energy: 1.838 local terms energy: -152.991170 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -9.131 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -420.131994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.131994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.131994 (E_RNA) where: Base-Base interactions energy: -204.928 where: short stacking energy: -88.178 Base-Backbone interact. energy: 0.311 local terms energy: -152.514928 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: -63.000 (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: 81 Temperature: 0.900000 Total energy: -856.607016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.607016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.607016 (E_RNA) where: Base-Base interactions energy: -552.138 where: short stacking energy: -221.756 Base-Backbone interact. energy: -1.121 local terms energy: -240.347767 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: -63.000 (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: 81 Temperature: 0.950000 Total energy: -835.710326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.710326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.910326 (E_RNA) where: Base-Base interactions energy: -522.543 where: short stacking energy: -215.872 Base-Backbone interact. energy: -0.630 local terms energy: -247.737288 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -63.672 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -764.739573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.739573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.739573 (E_RNA) where: Base-Base interactions energy: -491.235 where: short stacking energy: -204.775 Base-Backbone interact. energy: -0.409 local terms energy: -237.095548 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -60.537 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -779.480863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.480863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.680863 (E_RNA) where: Base-Base interactions energy: -490.338 where: short stacking energy: -207.215 Base-Backbone interact. energy: -0.476 local terms energy: -223.867156 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -63.029 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -749.493731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.493731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.693731 (E_RNA) where: Base-Base interactions energy: -448.443 where: short stacking energy: -195.186 Base-Backbone interact. energy: -0.325 local terms energy: -235.925106 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -67.010 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -662.184595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.184595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184595 (E_RNA) where: Base-Base interactions energy: -385.445 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.217 local terms energy: -213.522453 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: -63.000 (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: 81 Temperature: 1.200000 Total energy: -572.666223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.466223 (E_RNA) where: Base-Base interactions energy: -321.548 where: short stacking energy: -124.786 Base-Backbone interact. energy: -2.486 local terms energy: -205.433150 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -32.637 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -538.753117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.753117 (E_RNA) where: Base-Base interactions energy: -315.140 where: short stacking energy: -118.915 Base-Backbone interact. energy: 0.967 local terms energy: -161.579915 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: -63.000 (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: 81 Temperature: 1.300000 Total energy: -462.020848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.020848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.220848 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -111.075 Base-Backbone interact. energy: -0.342 local terms energy: -159.921808 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -14.283 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -427.254478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.254478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.054478 (E_RNA) where: Base-Base interactions energy: -211.522 where: short stacking energy: -97.404 Base-Backbone interact. energy: 0.087 local terms energy: -154.619656 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: -61.200 (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: 82 Temperature: 0.900000 Total energy: -846.099085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.099085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.099085 (E_RNA) where: Base-Base interactions energy: -541.573 where: short stacking energy: -198.357 Base-Backbone interact. energy: -1.828 local terms energy: -239.698051 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: -63.000 (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: 82 Temperature: 0.950000 Total energy: -833.022384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.022384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.022384 (E_RNA) where: Base-Base interactions energy: -514.900 where: short stacking energy: -217.196 Base-Backbone interact. energy: -1.771 local terms energy: -253.350997 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -67.805 Dist. restrs. and SS energy: -63.000 (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: 82 Temperature: 1.000000 Total energy: -788.512137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.512137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.512137 (E_RNA) where: Base-Base interactions energy: -497.760 where: short stacking energy: -208.431 Base-Backbone interact. energy: -0.433 local terms energy: -254.319092 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -76.892 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -797.380925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.380925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.580925 (E_RNA) where: Base-Base interactions energy: -513.576 where: short stacking energy: -216.339 Base-Backbone interact. energy: -1.792 local terms energy: -217.212930 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -63.646 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -674.698448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.698448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.898448 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.758 local terms energy: -208.390311 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -43.366 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -718.487972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.487972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.687972 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -183.709 Base-Backbone interact. energy: 0.299 local terms energy: -219.774453 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -61.135 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -592.524696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.124696 (E_RNA) where: Base-Base interactions energy: -329.412 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.556 local terms energy: -212.156392 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -43.510 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -507.628104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.628104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.628104 (E_RNA) where: Base-Base interactions energy: -275.525 where: short stacking energy: -132.431 Base-Backbone interact. energy: -1.011 local terms energy: -168.092747 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -459.772409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.772409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.772409 (E_RNA) where: Base-Base interactions energy: -239.946 where: short stacking energy: -113.354 Base-Backbone interact. energy: 0.657 local terms energy: -157.483077 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: -63.000 (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: 82 Temperature: 1.350000 Total energy: -442.410172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.410172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.410172 (E_RNA) where: Base-Base interactions energy: -206.316 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.129 local terms energy: -172.965169 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: -63.000 (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: 83 Temperature: 0.900000 Total energy: -845.787980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.787980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.987980 (E_RNA) where: Base-Base interactions energy: -544.244 where: short stacking energy: -212.836 Base-Backbone interact. energy: -1.257 local terms energy: -235.487833 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -60.332 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: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -834.292696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.292696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.492696 (E_RNA) where: Base-Base interactions energy: -515.667 where: short stacking energy: -205.982 Base-Backbone interact. energy: -0.490 local terms energy: -253.335646 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -70.908 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -798.528174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.528174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.528174 (E_RNA) where: Base-Base interactions energy: -526.714 where: short stacking energy: -237.219 Base-Backbone interact. energy: -0.563 local terms energy: -235.250394 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -78.500 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -749.610781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.610781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.610781 (E_RNA) where: Base-Base interactions energy: -468.896 where: short stacking energy: -191.802 Base-Backbone interact. energy: -0.852 local terms energy: -216.862424 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: -63.000 (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: 83 Temperature: 1.100000 Total energy: -686.727171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.727171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.927171 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.205 local terms energy: -199.566408 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.863 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: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -701.860714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.860714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.060714 (E_RNA) where: Base-Base interactions energy: -429.907 where: short stacking energy: -192.688 Base-Backbone interact. energy: 1.900 local terms energy: -209.053267 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -58.846 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -610.384554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984554 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -161.448 Base-Backbone interact. energy: 0.456 local terms energy: -187.277250 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -35.094 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -502.863105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.863105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.863105 (E_RNA) where: Base-Base interactions energy: -272.652 where: short stacking energy: -112.590 Base-Backbone interact. energy: -1.612 local terms energy: -165.599923 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -458.799610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.799610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.599610 (E_RNA) where: Base-Base interactions energy: -246.771 where: short stacking energy: -117.697 Base-Backbone interact. energy: 2.579 local terms energy: -153.408152 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: -61.200 (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: 83 Temperature: 1.350000 Total energy: -441.004433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.004433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.804433 (E_RNA) where: Base-Base interactions energy: -212.956 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.120 local terms energy: -166.727972 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: -61.200 (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: 84 Temperature: 0.900000 Total energy: -858.692190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.892190 (E_RNA) where: Base-Base interactions energy: -542.493 where: short stacking energy: -213.154 Base-Backbone interact. energy: -1.158 local terms energy: -250.241727 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -64.805 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -836.466038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.466038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.666038 (E_RNA) where: Base-Base interactions energy: -519.722 where: short stacking energy: -218.952 Base-Backbone interact. energy: 0.001 local terms energy: -251.944858 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -64.993 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: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -796.011774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.011774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.011774 (E_RNA) where: Base-Base interactions energy: -515.779 where: short stacking energy: -226.113 Base-Backbone interact. energy: -0.199 local terms energy: -244.034740 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -72.414 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -741.478182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.478182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.478182 (E_RNA) where: Base-Base interactions energy: -450.212 where: short stacking energy: -182.322 Base-Backbone interact. energy: 2.687 local terms energy: -230.952429 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: -63.000 (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: 84 Temperature: 1.100000 Total energy: -702.509740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.509740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.509740 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.821 local terms energy: -214.358029 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: -63.000 (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: 84 Temperature: 1.150000 Total energy: -660.134149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.134149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.334149 (E_RNA) where: Base-Base interactions energy: -379.973 where: short stacking energy: -168.924 Base-Backbone interact. energy: 0.941 local terms energy: -216.301794 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -49.590 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -617.615183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.615183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415183 (E_RNA) where: Base-Base interactions energy: -376.941 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.374 local terms energy: -197.100758 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.792 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -461.518960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.518960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.718960 (E_RNA) where: Base-Base interactions energy: -244.932 where: short stacking energy: -113.532 Base-Backbone interact. energy: 3.298 local terms energy: -155.085074 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -20.862 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -470.952446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.952446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.952446 (E_RNA) where: Base-Base interactions energy: -250.780 where: short stacking energy: -113.185 Base-Backbone interact. energy: 0.866 local terms energy: -158.038548 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -442.698721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.698721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.898721 (E_RNA) where: Base-Base interactions energy: -222.361 where: short stacking energy: -95.098 Base-Backbone interact. energy: -1.291 local terms energy: -154.246581 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -19.561 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: 85 Temperature: 0.900000 Total energy: -838.408024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.408024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.408024 (E_RNA) where: Base-Base interactions energy: -534.492 where: short stacking energy: -214.856 Base-Backbone interact. energy: 2.334 local terms energy: -243.250778 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -54.888 Dist. restrs. and SS energy: -63.000 (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: 85 Temperature: 0.950000 Total energy: -821.625803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.625803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.825803 (E_RNA) where: Base-Base interactions energy: -510.312 where: short stacking energy: -213.140 Base-Backbone interact. energy: 0.427 local terms energy: -246.939925 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -64.087 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -790.816873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.816873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.816873 (E_RNA) where: Base-Base interactions energy: -491.775 where: short stacking energy: -219.999 Base-Backbone interact. energy: -1.032 local terms energy: -262.009600 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -71.154 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -743.190224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.190224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.190224 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -179.059 Base-Backbone interact. energy: -1.756 local terms energy: -233.353469 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: -63.000 (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: 85 Temperature: 1.100000 Total energy: -720.920529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.920529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.120529 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -188.849 Base-Backbone interact. energy: 0.057 local terms energy: -221.956681 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -53.857 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: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -599.059958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.059958 (E_RNA) where: Base-Base interactions energy: -366.455 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.352 local terms energy: -187.252291 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -39.256 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -602.938918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.938918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938918 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -161.444 Base-Backbone interact. energy: 0.055 local terms energy: -185.148214 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: -63.000 (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: 85 Temperature: 1.250000 Total energy: -501.535006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.535006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.735006 (E_RNA) where: Base-Base interactions energy: -262.416 where: short stacking energy: -118.300 Base-Backbone interact. energy: 0.480 local terms energy: -174.798631 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -25.390 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -443.120052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.120052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.920052 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.903 local terms energy: -160.646503 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -452.300167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.300167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.100167 (E_RNA) where: Base-Base interactions energy: -226.149 where: short stacking energy: -107.708 Base-Backbone interact. energy: -0.410 local terms energy: -164.541396 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: -61.200 (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: 86 Temperature: 0.900000 Total energy: -840.410154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.410154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.610154 (E_RNA) where: Base-Base interactions energy: -540.687 where: short stacking energy: -213.258 Base-Backbone interact. energy: -0.477 local terms energy: -234.446252 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -60.331 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -831.692301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.692301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.892301 (E_RNA) where: Base-Base interactions energy: -524.781 where: short stacking energy: -219.518 Base-Backbone interact. energy: -1.317 local terms energy: -240.794089 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -69.690 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: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -769.462713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.462713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.662713 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -208.435 Base-Backbone interact. energy: -2.270 local terms energy: -235.011425 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -64.330 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -765.613428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.613428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.613428 (E_RNA) where: Base-Base interactions energy: -503.273 where: short stacking energy: -210.527 Base-Backbone interact. energy: -0.353 local terms energy: -225.988255 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -58.784 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -724.148410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.148410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.348410 (E_RNA) where: Base-Base interactions energy: -438.497 where: short stacking energy: -181.908 Base-Backbone interact. energy: -0.407 local terms energy: -220.444234 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -56.768 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -602.302712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.302712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102712 (E_RNA) where: Base-Base interactions energy: -354.738 where: short stacking energy: -165.828 Base-Backbone interact. energy: -1.156 local terms energy: -203.208962 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -43.371 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -607.728109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528109 (E_RNA) where: Base-Base interactions energy: -336.643 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.612 local terms energy: -209.273523 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: -61.200 (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: 86 Temperature: 1.250000 Total energy: -493.366453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.366453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.566453 (E_RNA) where: Base-Base interactions energy: -242.571 where: short stacking energy: -115.676 Base-Backbone interact. energy: 0.006 local terms energy: -186.001240 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -34.999 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -471.829288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.829288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.829288 (E_RNA) where: Base-Base interactions energy: -235.660 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.500 local terms energy: -172.669517 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: -63.000 (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: 86 Temperature: 1.350000 Total energy: -449.533135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.533135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.533135 (E_RNA) where: Base-Base interactions energy: -241.383 where: short stacking energy: -99.519 Base-Backbone interact. energy: -1.137 local terms energy: -144.013058 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: -63.000 (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: 87 Temperature: 0.900000 Total energy: -852.897416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.897416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.097416 (E_RNA) where: Base-Base interactions energy: -541.542 where: short stacking energy: -214.084 Base-Backbone interact. energy: -1.981 local terms energy: -244.574834 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -59.363 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -848.526497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.526497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.726497 (E_RNA) where: Base-Base interactions energy: -538.158 where: short stacking energy: -224.360 Base-Backbone interact. energy: -0.498 local terms energy: -245.070622 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -73.129 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -770.473525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.473525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.673525 (E_RNA) where: Base-Base interactions energy: -472.950 where: short stacking energy: -207.520 Base-Backbone interact. energy: -1.094 local terms energy: -231.629733 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -58.831 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: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -758.045212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.045212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.045212 (E_RNA) where: Base-Base interactions energy: -489.621 where: short stacking energy: -211.644 Base-Backbone interact. energy: 1.029 local terms energy: -233.453905 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -66.377 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: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -713.809646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.809646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.609646 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -193.858 Base-Backbone interact. energy: -0.475 local terms energy: -226.734463 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: -61.200 (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: 87 Temperature: 1.150000 Total energy: -591.333177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333177 (E_RNA) where: Base-Base interactions energy: -327.640 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.207 local terms energy: -200.485404 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: -63.000 (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: 87 Temperature: 1.200000 Total energy: -566.788871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.588871 (E_RNA) where: Base-Base interactions energy: -337.664 where: short stacking energy: -159.563 Base-Backbone interact. energy: 0.132 local terms energy: -186.056769 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -37.292 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -480.911020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.911020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.911020 (E_RNA) where: Base-Base interactions energy: -229.860 where: short stacking energy: -119.437 Base-Backbone interact. energy: 0.214 local terms energy: -188.265596 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: -63.000 (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: 87 Temperature: 1.300000 Total energy: -445.184171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.184171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.984171 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -117.527 Base-Backbone interact. energy: 3.522 local terms energy: -155.461696 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: -61.200 (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: 87 Temperature: 1.350000 Total energy: -439.851142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.851142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.051142 (E_RNA) where: Base-Base interactions energy: -217.019 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.414 local terms energy: -157.617419 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -16.137 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: 88 Temperature: 0.900000 Total energy: -867.617753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.617753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.817753 (E_RNA) where: Base-Base interactions energy: -548.998 where: short stacking energy: -215.061 Base-Backbone interact. energy: -0.378 local terms energy: -253.441909 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -62.766 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -837.085393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.085393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.285393 (E_RNA) where: Base-Base interactions energy: -522.257 where: short stacking energy: -216.414 Base-Backbone interact. energy: -0.880 local terms energy: -249.148532 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -64.507 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: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -781.178258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.178258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.178258 (E_RNA) where: Base-Base interactions energy: -501.527 where: short stacking energy: -212.981 Base-Backbone interact. energy: -1.044 local terms energy: -242.607453 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -68.113 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -774.862409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.862409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.462409 (E_RNA) where: Base-Base interactions energy: -463.908 where: short stacking energy: -189.827 Base-Backbone interact. energy: -2.215 local terms energy: -249.339760 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -60.428 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -718.618871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.618871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.818871 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -184.716 Base-Backbone interact. energy: -0.319 local terms energy: -226.990372 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -57.234 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -630.555446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.555446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.555446 (E_RNA) where: Base-Base interactions energy: -373.000 where: short stacking energy: -149.388 Base-Backbone interact. energy: -1.010 local terms energy: -193.545709 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: -63.000 (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: 88 Temperature: 1.200000 Total energy: -584.110743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910743 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -160.416 Base-Backbone interact. energy: -1.914 local terms energy: -187.931189 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -39.765 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: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -489.168999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.168999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.368999 (E_RNA) where: Base-Base interactions energy: -247.589 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.540 local terms energy: -176.239695 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -29.806 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -439.618124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.618124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.218124 (E_RNA) where: Base-Base interactions energy: -234.384 where: short stacking energy: -102.300 Base-Backbone interact. energy: 0.791 local terms energy: -146.624669 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -4.961 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -445.355668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.355668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.355668 (E_RNA) where: Base-Base interactions energy: -223.977 where: short stacking energy: -95.473 Base-Backbone interact. energy: 0.971 local terms energy: -159.348903 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: -63.000 (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: 89 Temperature: 0.900000 Total energy: -853.785058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.785058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.785058 (E_RNA) where: Base-Base interactions energy: -544.613 where: short stacking energy: -213.973 Base-Backbone interact. energy: -1.204 local terms energy: -244.967668 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: -63.000 (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: 89 Temperature: 0.950000 Total energy: -840.371091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.371091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.371091 (E_RNA) where: Base-Base interactions energy: -521.559 where: short stacking energy: -217.943 Base-Backbone interact. energy: -1.993 local terms energy: -253.819212 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -63.000 (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: 89 Temperature: 1.000000 Total energy: -800.133023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.133023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.133023 (E_RNA) where: Base-Base interactions energy: -514.869 where: short stacking energy: -212.902 Base-Backbone interact. energy: -0.991 local terms energy: -248.272869 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -69.023 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -720.600441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.600441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.800441 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -178.459 Base-Backbone interact. energy: -0.692 local terms energy: -220.634746 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -56.150 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: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -729.006570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.006570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.206570 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -208.824 Base-Backbone interact. energy: -0.759 local terms energy: -218.922711 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -57.122 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: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -596.759585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.759585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.359585 (E_RNA) where: Base-Base interactions energy: -344.747 where: short stacking energy: -141.933 Base-Backbone interact. energy: -1.072 local terms energy: -191.541247 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -34.785 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -533.847583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.847583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.247583 (E_RNA) where: Base-Base interactions energy: -313.617 where: short stacking energy: -131.173 Base-Backbone interact. energy: -1.319 local terms energy: -179.311563 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: -39.600 (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: 89 Temperature: 1.250000 Total energy: -475.516718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.516718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.316718 (E_RNA) where: Base-Base interactions energy: -243.218 where: short stacking energy: -121.092 Base-Backbone interact. energy: 0.141 local terms energy: -171.239126 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -462.341975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.341975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.341975 (E_RNA) where: Base-Base interactions energy: -258.195 where: short stacking energy: -118.745 Base-Backbone interact. energy: 0.343 local terms energy: -141.489916 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: -63.000 (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: 89 Temperature: 1.350000 Total energy: -450.475778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.475778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.675778 (E_RNA) where: Base-Base interactions energy: -225.979 where: short stacking energy: -96.565 Base-Backbone interact. energy: -0.797 local terms energy: -158.900204 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -16.543 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: 90 Temperature: 0.900000 Total energy: -856.468384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.468384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.668384 (E_RNA) where: Base-Base interactions energy: -547.125 where: short stacking energy: -200.674 Base-Backbone interact. energy: -1.950 local terms energy: -242.593244 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -61.102 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -823.681142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.681142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.881142 (E_RNA) where: Base-Base interactions energy: -517.784 where: short stacking energy: -215.225 Base-Backbone interact. energy: -2.005 local terms energy: -239.092343 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -59.677 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: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -799.165981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.165981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.165981 (E_RNA) where: Base-Base interactions energy: -526.087 where: short stacking energy: -229.790 Base-Backbone interact. energy: -0.832 local terms energy: -236.246088 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -72.456 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -715.390804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.390804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.590804 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.406 local terms energy: -224.825885 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -57.061 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -734.231101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.231101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.431101 (E_RNA) where: Base-Base interactions energy: -452.935 where: short stacking energy: -190.538 Base-Backbone interact. energy: -0.730 local terms energy: -215.766277 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -57.532 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: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -643.270133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.270133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270133 (E_RNA) where: Base-Base interactions energy: -352.080 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.054 local terms energy: -228.136085 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: -63.000 (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: 90 Temperature: 1.200000 Total energy: -511.267433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.467433 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -121.857 Base-Backbone interact. energy: 0.353 local terms energy: -194.326329 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -25.859 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -550.562270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.362270 (E_RNA) where: Base-Base interactions energy: -331.865 where: short stacking energy: -134.753 Base-Backbone interact. energy: -1.558 local terms energy: -173.938692 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -30.392 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: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -447.077453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.077453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.277453 (E_RNA) where: Base-Base interactions energy: -224.236 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.708 local terms energy: -157.334361 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -14.879 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: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -435.479802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.479802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.679802 (E_RNA) where: Base-Base interactions energy: -232.646 where: short stacking energy: -122.410 Base-Backbone interact. energy: -1.218 local terms energy: -136.815763 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -14.430 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: 91 Temperature: 0.900000 Total energy: -866.665795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.665795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.665795 (E_RNA) where: Base-Base interactions energy: -552.745 where: short stacking energy: -218.423 Base-Backbone interact. energy: -1.378 local terms energy: -249.542744 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: -63.000 (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: 91 Temperature: 0.950000 Total energy: -813.900032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.900032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.900032 (E_RNA) where: Base-Base interactions energy: -502.098 where: short stacking energy: -212.317 Base-Backbone interact. energy: -0.214 local terms energy: -248.587580 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: -63.000 (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: 91 Temperature: 1.000000 Total energy: -785.541867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.541867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.541867 (E_RNA) where: Base-Base interactions energy: -506.559 where: short stacking energy: -222.407 Base-Backbone interact. energy: 2.910 local terms energy: -245.892932 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -68.991 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: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -743.732339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.732339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.332339 (E_RNA) where: Base-Base interactions energy: -454.625 where: short stacking energy: -193.080 Base-Backbone interact. energy: -0.349 local terms energy: -229.357944 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -54.985 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -669.977477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.177477 (E_RNA) where: Base-Base interactions energy: -388.048 where: short stacking energy: -165.772 Base-Backbone interact. energy: -1.591 local terms energy: -215.538108 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -42.858 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -666.944557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.944557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944557 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -179.418 Base-Backbone interact. energy: -0.896 local terms energy: -209.615809 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: -63.000 (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: 91 Temperature: 1.200000 Total energy: -483.980042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.980042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.180042 (E_RNA) where: Base-Base interactions energy: -241.911 where: short stacking energy: -111.668 Base-Backbone interact. energy: 1.741 local terms energy: -179.010174 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -21.861 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: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -563.261225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.061225 (E_RNA) where: Base-Base interactions energy: -344.374 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.841 local terms energy: -174.845801 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -35.877 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -454.032997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.032997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.032997 (E_RNA) where: Base-Base interactions energy: -218.887 where: short stacking energy: -102.837 Base-Backbone interact. energy: -0.337 local terms energy: -171.808479 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: -63.000 (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: 91 Temperature: 1.350000 Total energy: -438.327412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.327412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.327412 (E_RNA) where: Base-Base interactions energy: -220.225 where: short stacking energy: -98.248 Base-Backbone interact. energy: -0.051 local terms energy: -155.051474 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: -63.000 (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: 92 Temperature: 0.900000 Total energy: -859.074320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.074320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.074320 (E_RNA) where: Base-Base interactions energy: -553.179 where: short stacking energy: -218.307 Base-Backbone interact. energy: -1.962 local terms energy: -240.933181 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: -63.000 (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: 92 Temperature: 0.950000 Total energy: -823.759286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.759286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.759286 (E_RNA) where: Base-Base interactions energy: -514.234 where: short stacking energy: -225.267 Base-Backbone interact. energy: -0.837 local terms energy: -245.688085 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: -63.000 (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: 92 Temperature: 1.000000 Total energy: -805.700260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.700260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.500260 (E_RNA) where: Base-Base interactions energy: -509.660 where: short stacking energy: -220.009 Base-Backbone interact. energy: -0.760 local terms energy: -261.079990 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -73.757 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -753.497096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.497096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.497096 (E_RNA) where: Base-Base interactions energy: -469.016 where: short stacking energy: -217.950 Base-Backbone interact. energy: 0.323 local terms energy: -221.804123 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -721.599677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.599677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.799677 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -188.013 Base-Backbone interact. energy: -0.655 local terms energy: -237.418828 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -56.123 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -643.934109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.934109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934109 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -164.198 Base-Backbone interact. energy: 1.849 local terms energy: -212.658083 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: -63.000 (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: 92 Temperature: 1.200000 Total energy: -553.128627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.728627 (E_RNA) where: Base-Base interactions energy: -327.170 where: short stacking energy: -127.904 Base-Backbone interact. energy: 0.027 local terms energy: -184.585768 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -33.141 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -488.866066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.866066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.466066 (E_RNA) where: Base-Base interactions energy: -252.840 where: short stacking energy: -123.837 Base-Backbone interact. energy: -2.114 local terms energy: -174.511542 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -28.395 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -462.581354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.581354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.781354 (E_RNA) where: Base-Base interactions energy: -236.373 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.726 local terms energy: -160.682414 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -18.302 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -459.441176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.441176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.241176 (E_RNA) where: Base-Base interactions energy: -242.353 where: short stacking energy: -101.339 Base-Backbone interact. energy: -1.476 local terms energy: -154.412404 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: -61.200 (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: -859.155526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.155526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.355526 (E_RNA) where: Base-Base interactions energy: -544.495 where: short stacking energy: -221.992 Base-Backbone interact. energy: -0.966 local terms energy: -248.894961 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -60.946 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -833.315080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.315080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.515080 (E_RNA) where: Base-Base interactions energy: -533.839 where: short stacking energy: -209.020 Base-Backbone interact. energy: 2.300 local terms energy: -236.975986 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -65.829 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: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -816.890240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.890240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.890240 (E_RNA) where: Base-Base interactions energy: -509.676 where: short stacking energy: -212.200 Base-Backbone interact. energy: -0.253 local terms energy: -270.961376 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -76.361 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -757.013879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.013879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.213879 (E_RNA) where: Base-Base interactions energy: -462.278 where: short stacking energy: -205.328 Base-Backbone interact. energy: -0.228 local terms energy: -229.708485 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -60.795 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -729.390666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.390666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.390666 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -196.303 Base-Backbone interact. energy: -0.312 local terms energy: -244.272996 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -63.000 (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: 93 Temperature: 1.150000 Total energy: -610.362102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.162102 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -171.618 Base-Backbone interact. energy: 3.019 local terms energy: -196.850858 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -44.136 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -592.205197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.405197 (E_RNA) where: Base-Base interactions energy: -326.806 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.577 local terms energy: -200.021433 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -39.328 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: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -460.743056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.743056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.743056 (E_RNA) where: Base-Base interactions energy: -224.649 where: short stacking energy: -98.840 Base-Backbone interact. energy: 1.416 local terms energy: -174.510227 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: -63.000 (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: 93 Temperature: 1.300000 Total energy: -456.475272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.475272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.675272 (E_RNA) where: Base-Base interactions energy: -226.648 where: short stacking energy: -105.295 Base-Backbone interact. energy: -0.604 local terms energy: -164.423436 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -28.485 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: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -436.417852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.417852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.617852 (E_RNA) where: Base-Base interactions energy: -214.155 where: short stacking energy: -86.782 Base-Backbone interact. energy: -1.619 local terms energy: -155.843431 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -4.507 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: 94 Temperature: 0.900000 Total energy: -857.612989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.612989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.812989 (E_RNA) where: Base-Base interactions energy: -533.602 where: short stacking energy: -218.383 Base-Backbone interact. energy: -1.439 local terms energy: -257.772239 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -61.656 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -819.306139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.306139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.506139 (E_RNA) where: Base-Base interactions energy: -509.998 where: short stacking energy: -197.633 Base-Backbone interact. energy: -0.275 local terms energy: -244.233517 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -65.696 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: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -802.449723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.449723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.449723 (E_RNA) where: Base-Base interactions energy: -527.177 where: short stacking energy: -227.492 Base-Backbone interact. energy: -0.497 local terms energy: -238.775548 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -70.894 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: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -741.674434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.674434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.474434 (E_RNA) where: Base-Base interactions energy: -457.524 where: short stacking energy: -209.802 Base-Backbone interact. energy: 0.459 local terms energy: -223.408922 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -731.166885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.166885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.366885 (E_RNA) where: Base-Base interactions energy: -438.106 where: short stacking energy: -196.072 Base-Backbone interact. energy: -1.123 local terms energy: -227.137925 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -59.037 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: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -615.469737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.469737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269737 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.038 local terms energy: -201.411374 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -46.833 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -633.263524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.263524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463524 (E_RNA) where: Base-Base interactions energy: -360.500 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.506 local terms energy: -207.457623 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -37.326 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -455.336656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.336656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.336656 (E_RNA) where: Base-Base interactions energy: -229.305 where: short stacking energy: -96.498 Base-Backbone interact. energy: -0.880 local terms energy: -162.151119 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: -63.000 (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: 94 Temperature: 1.300000 Total energy: -441.705639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.705639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.905639 (E_RNA) where: Base-Base interactions energy: -221.514 where: short stacking energy: -88.293 Base-Backbone interact. energy: 4.445 local terms energy: -159.836269 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -11.094 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: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -447.697505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.697505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.897505 (E_RNA) where: Base-Base interactions energy: -223.096 where: short stacking energy: -116.539 Base-Backbone interact. energy: -1.371 local terms energy: -158.430586 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -27.502 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: 95 Temperature: 0.900000 Total energy: -853.892150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.892150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.092150 (E_RNA) where: Base-Base interactions energy: -524.790 where: short stacking energy: -216.177 Base-Backbone interact. energy: -1.453 local terms energy: -262.849579 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -69.411 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -813.538029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.538029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.538029 (E_RNA) where: Base-Base interactions energy: -522.583 where: short stacking energy: -231.122 Base-Backbone interact. energy: -0.808 local terms energy: -254.146974 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -72.937 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -811.767340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.767340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.567340 (E_RNA) where: Base-Base interactions energy: -517.330 where: short stacking energy: -219.601 Base-Backbone interact. energy: -0.375 local terms energy: -232.862743 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -62.095 Dist. restrs. and SS energy: -61.200 (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: 95 Temperature: 1.050000 Total energy: -781.036942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.036942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.236942 (E_RNA) where: Base-Base interactions energy: -485.095 where: short stacking energy: -187.513 Base-Backbone interact. energy: -0.262 local terms energy: -230.879958 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -56.374 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -696.333288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.333288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.533288 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -172.562 Base-Backbone interact. energy: 1.315 local terms energy: -221.607634 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -40.866 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: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -577.749301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.949301 (E_RNA) where: Base-Base interactions energy: -327.764 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.270 local terms energy: -184.915087 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -23.690 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -611.488260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.488260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.088260 (E_RNA) where: Base-Base interactions energy: -360.211 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.837 local terms energy: -209.040517 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -48.223 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: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -481.591731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.591731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.591731 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -98.867 Base-Backbone interact. energy: -1.352 local terms energy: -185.425977 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -445.706760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.706760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.706760 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -113.052 Base-Backbone interact. energy: -1.138 local terms energy: -138.158469 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: -63.000 (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: 95 Temperature: 1.350000 Total energy: -449.070461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.070461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.070461 (E_RNA) where: Base-Base interactions energy: -229.541 where: short stacking energy: -102.048 Base-Backbone interact. energy: 1.408 local terms energy: -157.937353 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: -63.000 (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: 96 Temperature: 0.900000 Total energy: -857.357276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.357276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.357276 (E_RNA) where: Base-Base interactions energy: -541.745 where: short stacking energy: -217.247 Base-Backbone interact. energy: -0.893 local terms energy: -251.718953 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: -63.000 (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: 96 Temperature: 0.950000 Total energy: -823.436886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.436886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.436886 (E_RNA) where: Base-Base interactions energy: -531.098 where: short stacking energy: -224.503 Base-Backbone interact. energy: -0.905 local terms energy: -255.433610 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -70.587 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -791.122002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.122002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.322002 (E_RNA) where: Base-Base interactions energy: -477.043 where: short stacking energy: -190.038 Base-Backbone interact. energy: -0.613 local terms energy: -248.666358 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -58.207 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -738.291288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.291288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.291288 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -200.651 Base-Backbone interact. energy: -0.110 local terms energy: -241.464472 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -704.353239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.353239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.153239 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -188.938 Base-Backbone interact. energy: -0.570 local terms energy: -211.274029 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: -61.200 (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: 96 Temperature: 1.150000 Total energy: -599.295272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.295272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295272 (E_RNA) where: Base-Base interactions energy: -336.528 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.847 local terms energy: -198.920218 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: -63.000 (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: 96 Temperature: 1.200000 Total energy: -569.657262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.657262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457262 (E_RNA) where: Base-Base interactions energy: -336.485 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.584 local terms energy: -189.388203 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -34.602 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -466.615882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.615882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.415882 (E_RNA) where: Base-Base interactions energy: -235.814 where: short stacking energy: -102.594 Base-Backbone interact. energy: 1.609 local terms energy: -171.210731 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -459.680014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.680014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.480014 (E_RNA) where: Base-Base interactions energy: -236.414 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.100 local terms energy: -161.965828 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: -61.200 (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: 96 Temperature: 1.350000 Total energy: -448.506025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.506025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.506025 (E_RNA) where: Base-Base interactions energy: -213.164 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.665 local terms energy: -171.676682 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: -63.000 (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: 97 Temperature: 0.900000 Total energy: -838.254485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.254485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.454485 (E_RNA) where: Base-Base interactions energy: -529.959 where: short stacking energy: -219.982 Base-Backbone interact. energy: -0.124 local terms energy: -243.371748 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -59.679 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -817.808456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.808456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.008456 (E_RNA) where: Base-Base interactions energy: -500.476 where: short stacking energy: -218.145 Base-Backbone interact. energy: 0.141 local terms energy: -252.673343 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -62.342 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: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -796.203333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.203333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.203333 (E_RNA) where: Base-Base interactions energy: -520.968 where: short stacking energy: -221.698 Base-Backbone interact. energy: -0.034 local terms energy: -239.201550 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -65.169 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -752.660354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.660354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.860354 (E_RNA) where: Base-Base interactions energy: -456.297 where: short stacking energy: -197.678 Base-Backbone interact. energy: -0.056 local terms energy: -231.506611 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -61.351 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: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -671.812820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.812820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012820 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -173.765 Base-Backbone interact. energy: 0.480 local terms energy: -228.586545 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -45.371 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -594.784585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584585 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.578 local terms energy: -168.277527 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -42.648 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -567.493280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.693280 (E_RNA) where: Base-Base interactions energy: -321.192 where: short stacking energy: -134.241 Base-Backbone interact. energy: -1.750 local terms energy: -179.750558 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -28.095 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -473.684354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.684354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.484354 (E_RNA) where: Base-Base interactions energy: -237.673 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.394 local terms energy: -174.417710 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -456.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.109587 (E_RNA) where: Base-Base interactions energy: -225.632 where: short stacking energy: -106.636 Base-Backbone interact. energy: 0.624 local terms energy: -168.101229 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: -63.000 (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: 97 Temperature: 1.350000 Total energy: -460.288852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.288852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.488852 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.879 local terms energy: -170.045479 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -14.648 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -853.235722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.235722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.435722 (E_RNA) where: Base-Base interactions energy: -535.868 where: short stacking energy: -217.883 Base-Backbone interact. energy: -2.316 local terms energy: -250.251745 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -59.095 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -843.676719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.676719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.876719 (E_RNA) where: Base-Base interactions energy: -537.761 where: short stacking energy: -221.761 Base-Backbone interact. energy: -0.046 local terms energy: -241.069412 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -57.466 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -807.035032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.035032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.035032 (E_RNA) where: Base-Base interactions energy: -524.881 where: short stacking energy: -224.048 Base-Backbone interact. energy: -0.260 local terms energy: -245.894735 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -67.322 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -751.036936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.036936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.236936 (E_RNA) where: Base-Base interactions energy: -464.484 where: short stacking energy: -196.382 Base-Backbone interact. energy: 0.597 local terms energy: -222.349976 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -59.828 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -681.602492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.602492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.802492 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -180.480 Base-Backbone interact. energy: -0.138 local terms energy: -217.027429 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -59.330 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -603.636277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.636277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.436277 (E_RNA) where: Base-Base interactions energy: -360.117 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.625 local terms energy: -199.693957 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -40.521 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -518.136009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.136009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.136009 (E_RNA) where: Base-Base interactions energy: -278.183 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.151 local terms energy: -176.801185 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: -63.000 (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: 98 Temperature: 1.250000 Total energy: -569.202754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.202754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.202754 (E_RNA) where: Base-Base interactions energy: -319.179 where: short stacking energy: -131.839 Base-Backbone interact. energy: 0.431 local terms energy: -187.454240 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: -63.000 (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: 98 Temperature: 1.300000 Total energy: -466.772691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.772691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.772691 (E_RNA) where: Base-Base interactions energy: -248.146 where: short stacking energy: -111.487 Base-Backbone interact. energy: -2.101 local terms energy: -153.525791 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -438.634398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.634398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.834398 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -96.248 Base-Backbone interact. energy: 0.743 local terms energy: -146.608948 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -14.082 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -842.085006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.085006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.285006 (E_RNA) where: Base-Base interactions energy: -527.585 where: short stacking energy: -232.255 Base-Backbone interact. energy: -0.603 local terms energy: -249.097041 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -69.375 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: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -812.264681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.264681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.064681 (E_RNA) where: Base-Base interactions energy: -525.037 where: short stacking energy: -230.488 Base-Backbone interact. energy: -0.987 local terms energy: -252.041053 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -65.499 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: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -825.330553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.330553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.530553 (E_RNA) where: Base-Base interactions energy: -518.868 where: short stacking energy: -217.393 Base-Backbone interact. energy: 0.112 local terms energy: -241.775265 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -61.166 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: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -780.833477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.833477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.033477 (E_RNA) where: Base-Base interactions energy: -481.587 where: short stacking energy: -215.047 Base-Backbone interact. energy: -0.957 local terms energy: -233.488817 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -66.709 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -683.129319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.129319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.129319 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -192.262 Base-Backbone interact. energy: -0.706 local terms energy: -221.486921 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: -63.000 (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: 99 Temperature: 1.150000 Total energy: -623.837475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.837475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437475 (E_RNA) where: Base-Base interactions energy: -371.365 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.689 local terms energy: -210.382795 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -43.443 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -490.679637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.679637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.679637 (E_RNA) where: Base-Base interactions energy: -254.673 where: short stacking energy: -113.295 Base-Backbone interact. energy: 0.774 local terms energy: -173.780769 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: -63.000 (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: 99 Temperature: 1.250000 Total energy: -575.279538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.279538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.279538 (E_RNA) where: Base-Base interactions energy: -328.318 where: short stacking energy: -136.778 Base-Backbone interact. energy: 0.158 local terms energy: -184.119983 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: -63.000 (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: 99 Temperature: 1.300000 Total energy: -457.460367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.460367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.660367 (E_RNA) where: Base-Base interactions energy: -227.752 where: short stacking energy: -117.543 Base-Backbone interact. energy: -1.765 local terms energy: -163.143895 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -29.221 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: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -448.308902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.308902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.508902 (E_RNA) where: Base-Base interactions energy: -227.953 where: short stacking energy: -114.945 Base-Backbone interact. energy: 0.238 local terms energy: -155.793577 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -18.487 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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -856.216950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.416950 (E_RNA) where: Base-Base interactions energy: -555.337 where: short stacking energy: -243.572 Base-Backbone interact. energy: 0.466 local terms energy: -236.545649 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -67.828 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -815.770714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.770714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.770714 (E_RNA) where: Base-Base interactions energy: -517.189 where: short stacking energy: -218.258 Base-Backbone interact. energy: 1.874 local terms energy: -264.455217 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -73.273 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -838.581653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.581653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.781653 (E_RNA) where: Base-Base interactions energy: -538.040 where: short stacking energy: -205.265 Base-Backbone interact. energy: -3.158 local terms energy: -232.583910 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -59.982 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: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -756.175160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.175160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.175160 (E_RNA) where: Base-Base interactions energy: -458.314 where: short stacking energy: -196.636 Base-Backbone interact. energy: -0.664 local terms energy: -234.197134 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: -63.000 (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: 100 Temperature: 1.100000 Total energy: -708.938960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.938960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.938960 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -192.450 Base-Backbone interact. energy: -0.763 local terms energy: -233.453887 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -67.245 Dist. restrs. and SS energy: -63.000 (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: 100 Temperature: 1.150000 Total energy: -621.361766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.361766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.161766 (E_RNA) where: Base-Base interactions energy: -355.138 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.839 local terms energy: -222.184481 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -45.175 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -579.903745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.903745 (E_RNA) where: Base-Base interactions energy: -334.221 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.219 local terms energy: -182.463932 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: -63.000 (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: 100 Temperature: 1.250000 Total energy: -471.230371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.230371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.430371 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -120.922 Base-Backbone interact. energy: -0.716 local terms energy: -169.863167 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -17.195 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -458.394733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.394733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.394733 (E_RNA) where: Base-Base interactions energy: -227.288 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.761 local terms energy: -167.346378 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -442.542329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.542329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.742329 (E_RNA) where: Base-Base interactions energy: -226.329 where: short stacking energy: -105.037 Base-Backbone interact. energy: -1.695 local terms energy: -149.717840 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -10.081 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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -860.676135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.676135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.876135 (E_RNA) where: Base-Base interactions energy: -547.883 where: short stacking energy: -239.826 Base-Backbone interact. energy: -0.569 local terms energy: -247.424071 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -71.060 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: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -821.255839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.255839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.255839 (E_RNA) where: Base-Base interactions energy: -534.453 where: short stacking energy: -222.933 Base-Backbone interact. energy: -0.398 local terms energy: -250.404870 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -69.842 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: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -840.185395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.185395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.185395 (E_RNA) where: Base-Base interactions energy: -541.244 where: short stacking energy: -215.437 Base-Backbone interact. energy: -0.585 local terms energy: -235.356488 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -752.457969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.457969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.457969 (E_RNA) where: Base-Base interactions energy: -454.821 where: short stacking energy: -212.289 Base-Backbone interact. energy: -0.036 local terms energy: -234.601039 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: -63.000 (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: 101 Temperature: 1.100000 Total energy: -733.419399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.419399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.419399 (E_RNA) where: Base-Base interactions energy: -456.255 where: short stacking energy: -187.315 Base-Backbone interact. energy: -0.580 local terms energy: -213.584629 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: -63.000 (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: 101 Temperature: 1.150000 Total energy: -636.540032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.540032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340032 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -166.404 Base-Backbone interact. energy: 0.148 local terms energy: -187.415418 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -41.248 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -566.022011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222011 (E_RNA) where: Base-Base interactions energy: -317.850 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.890 local terms energy: -182.481897 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -28.475 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -491.287161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.287161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.887161 (E_RNA) where: Base-Base interactions energy: -243.830 where: short stacking energy: -113.388 Base-Backbone interact. energy: -0.384 local terms energy: -187.672889 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -25.238 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -457.204131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.204131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.204131 (E_RNA) where: Base-Base interactions energy: -251.936 where: short stacking energy: -112.399 Base-Backbone interact. energy: 3.665 local terms energy: -145.932994 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -458.412494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.412494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.412494 (E_RNA) where: Base-Base interactions energy: -241.052 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.846 local terms energy: -153.514123 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: -63.000 (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: 102 Temperature: 0.900000 Total energy: -830.285753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.285753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.485753 (E_RNA) where: Base-Base interactions energy: -520.733 where: short stacking energy: -221.822 Base-Backbone interact. energy: 3.145 local terms energy: -247.897326 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -69.248 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: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -803.686807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.686807 (E_RNA) where: Base-Base interactions energy: -514.644 where: short stacking energy: -227.511 Base-Backbone interact. energy: -0.627 local terms energy: -252.416061 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -67.829 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -833.107567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.107567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.107567 (E_RNA) where: Base-Base interactions energy: -544.252 where: short stacking energy: -208.091 Base-Backbone interact. energy: -1.355 local terms energy: -224.500490 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -748.515753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.515753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.515753 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -204.244 Base-Backbone interact. energy: -0.600 local terms energy: -238.229987 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: -63.000 (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: 102 Temperature: 1.100000 Total energy: -741.385122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.385122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.385122 (E_RNA) where: Base-Base interactions energy: -453.233 where: short stacking energy: -185.533 Base-Backbone interact. energy: -0.664 local terms energy: -224.487741 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: -63.000 (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: 102 Temperature: 1.150000 Total energy: -609.579441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.579441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979441 (E_RNA) where: Base-Base interactions energy: -363.614 where: short stacking energy: -162.662 Base-Backbone interact. energy: 0.119 local terms energy: -206.484399 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: -39.600 (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: 102 Temperature: 1.200000 Total energy: -564.834291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.834291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.034291 (E_RNA) where: Base-Base interactions energy: -307.405 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.235 local terms energy: -192.394159 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -35.390 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -470.087328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.087328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.087328 (E_RNA) where: Base-Base interactions energy: -241.471 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.997 local terms energy: -164.619120 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -462.560946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.560946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.360946 (E_RNA) where: Base-Base interactions energy: -242.763 where: short stacking energy: -113.978 Base-Backbone interact. energy: -0.630 local terms energy: -157.967299 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: -61.200 (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: 102 Temperature: 1.350000 Total energy: -433.322946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.322946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.322946 (E_RNA) where: Base-Base interactions energy: -206.002 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.224 local terms energy: -164.096889 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: -63.000 (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: 103 Temperature: 0.900000 Total energy: -835.760236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.760236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.960236 (E_RNA) where: Base-Base interactions energy: -532.378 where: short stacking energy: -223.239 Base-Backbone interact. energy: 0.103 local terms energy: -238.684901 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -60.180 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -859.656393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.656393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.856393 (E_RNA) where: Base-Base interactions energy: -548.915 where: short stacking energy: -220.595 Base-Backbone interact. energy: -2.710 local terms energy: -243.231298 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -57.134 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: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -789.221982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.221982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.221982 (E_RNA) where: Base-Base interactions energy: -515.236 where: short stacking energy: -220.174 Base-Backbone interact. energy: -0.984 local terms energy: -237.001706 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -66.685 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -732.879131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.879131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.079131 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -197.414 Base-Backbone interact. energy: -1.427 local terms energy: -223.417281 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -58.914 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -727.671106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.671106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.871106 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -192.198 Base-Backbone interact. energy: -1.921 local terms energy: -228.207063 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -54.694 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: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -630.268648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.268648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068648 (E_RNA) where: Base-Base interactions energy: -374.487 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.649 local terms energy: -211.932995 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -43.803 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -551.961596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.961596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.161596 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -121.609 Base-Backbone interact. energy: 0.332 local terms energy: -186.112759 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -25.829 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -457.003617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.003617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.003617 (E_RNA) where: Base-Base interactions energy: -233.026 where: short stacking energy: -97.689 Base-Backbone interact. energy: -1.217 local terms energy: -159.760180 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: -63.000 (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: 103 Temperature: 1.300000 Total energy: -455.524131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.524131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.724131 (E_RNA) where: Base-Base interactions energy: -249.995 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.019 local terms energy: -140.710312 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -13.555 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -439.804545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.804545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.804545 (E_RNA) where: Base-Base interactions energy: -255.732 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.434 local terms energy: -120.639117 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: -63.000 (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: 104 Temperature: 0.900000 Total energy: -862.528652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.528652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.728652 (E_RNA) where: Base-Base interactions energy: -556.093 where: short stacking energy: -217.478 Base-Backbone interact. energy: -1.542 local terms energy: -240.093763 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -56.425 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -820.827675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.827675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.027675 (E_RNA) where: Base-Base interactions energy: -514.637 where: short stacking energy: -208.338 Base-Backbone interact. energy: 0.295 local terms energy: -241.685722 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -62.684 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -794.240729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.240729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.240729 (E_RNA) where: Base-Base interactions energy: -512.158 where: short stacking energy: -223.810 Base-Backbone interact. energy: -0.567 local terms energy: -245.515310 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -68.794 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -722.321205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.321205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.521205 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -197.467 Base-Backbone interact. energy: -0.666 local terms energy: -236.825367 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -60.336 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -700.422498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.422498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.622498 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.167 local terms energy: -206.723900 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -47.882 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -632.615199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.615199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415199 (E_RNA) where: Base-Base interactions energy: -375.829 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.692 local terms energy: -212.893695 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -46.086 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -591.423225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.223225 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -141.867 Base-Backbone interact. energy: 0.523 local terms energy: -199.023635 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: -61.200 (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: 104 Temperature: 1.250000 Total energy: -456.743088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.743088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.943088 (E_RNA) where: Base-Base interactions energy: -239.279 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.553 local terms energy: -161.110720 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -17.645 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -441.777202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.777202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977202 (E_RNA) where: Base-Base interactions energy: -211.332 where: short stacking energy: -99.047 Base-Backbone interact. energy: -0.348 local terms energy: -165.297172 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -12.457 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -431.727497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.727497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.927497 (E_RNA) where: Base-Base interactions energy: -206.400 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.667 local terms energy: -159.859931 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -23.065 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: 105 Temperature: 0.900000 Total energy: -858.311343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.311343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.511343 (E_RNA) where: Base-Base interactions energy: -546.706 where: short stacking energy: -212.336 Base-Backbone interact. energy: -1.548 local terms energy: -245.257198 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -64.043 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -809.505739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.505739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.505739 (E_RNA) where: Base-Base interactions energy: -515.684 where: short stacking energy: -231.042 Base-Backbone interact. energy: -0.138 local terms energy: -257.683648 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -75.641 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -805.531485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.531485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.731485 (E_RNA) where: Base-Base interactions energy: -487.363 where: short stacking energy: -209.491 Base-Backbone interact. energy: 0.319 local terms energy: -253.687144 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -59.937 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -743.421645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.421645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.821645 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -178.929 Base-Backbone interact. energy: -1.285 local terms energy: -249.090606 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -59.275 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: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -738.381060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.381060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.581060 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -194.219 Base-Backbone interact. energy: -0.682 local terms energy: -250.602280 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -66.522 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: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -640.866035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.866035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066035 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -152.043 Base-Backbone interact. energy: 0.209 local terms energy: -207.340216 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -46.260 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -615.749105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.749105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.549105 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.831 local terms energy: -208.695920 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -43.814 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -463.233141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.233141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.233141 (E_RNA) where: Base-Base interactions energy: -232.360 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.286 local terms energy: -167.586710 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -444.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.454346 (E_RNA) where: Base-Base interactions energy: -230.411 where: short stacking energy: -97.031 Base-Backbone interact. energy: -0.928 local terms energy: -150.114863 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: -63.000 (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: 105 Temperature: 1.350000 Total energy: -464.241443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.241443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.241443 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.464 local terms energy: -183.579705 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: -63.000 (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: 106 Temperature: 0.900000 Total energy: -855.094378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.094378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.294378 (E_RNA) where: Base-Base interactions energy: -546.863 where: short stacking energy: -222.727 Base-Backbone interact. energy: -1.494 local terms energy: -241.937088 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -62.548 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -816.297180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.297180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.297180 (E_RNA) where: Base-Base interactions energy: -515.592 where: short stacking energy: -215.981 Base-Backbone interact. energy: -1.344 local terms energy: -263.360691 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -72.901 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -816.083731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.083731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.083731 (E_RNA) where: Base-Base interactions energy: -530.017 where: short stacking energy: -197.662 Base-Backbone interact. energy: 1.964 local terms energy: -225.030354 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: -63.000 (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: 106 Temperature: 1.050000 Total energy: -764.129778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.129778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.329778 (E_RNA) where: Base-Base interactions energy: -477.997 where: short stacking energy: -205.542 Base-Backbone interact. energy: 0.857 local terms energy: -222.189922 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -56.821 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: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -742.861443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.861443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.061443 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -204.494 Base-Backbone interact. energy: -0.296 local terms energy: -235.025578 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -56.285 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -62.831 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -623.274479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.274479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.074479 (E_RNA) where: Base-Base interactions energy: -360.220 where: short stacking energy: -161.841 Base-Backbone interact. energy: 0.194 local terms energy: -202.048589 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: -61.200 (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: 106 Temperature: 1.200000 Total energy: -601.845984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645984 (E_RNA) where: Base-Base interactions energy: -360.857 where: short stacking energy: -154.769 Base-Backbone interact. energy: 0.575 local terms energy: -198.363467 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -39.672 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -491.399543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.399543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.199543 (E_RNA) where: Base-Base interactions energy: -266.494 where: short stacking energy: -121.973 Base-Backbone interact. energy: 0.705 local terms energy: -164.410685 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -445.489548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.489548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.489548 (E_RNA) where: Base-Base interactions energy: -209.584 where: short stacking energy: -108.461 Base-Backbone interact. energy: 0.012 local terms energy: -172.918191 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: -63.000 (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: 106 Temperature: 1.350000 Total energy: -430.485963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.485963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.685963 (E_RNA) where: Base-Base interactions energy: -224.518 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.841 local terms energy: -140.327104 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -16.054 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: 107 Temperature: 0.900000 Total energy: -849.389727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.389727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.589727 (E_RNA) where: Base-Base interactions energy: -547.204 where: short stacking energy: -219.261 Base-Backbone interact. energy: -0.545 local terms energy: -236.840509 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -60.385 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -825.985734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.985734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.785734 (E_RNA) where: Base-Base interactions energy: -524.814 where: short stacking energy: -226.764 Base-Backbone interact. energy: -0.377 local terms energy: -266.594218 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -74.960 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -813.254158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.254158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.454158 (E_RNA) where: Base-Base interactions energy: -500.752 where: short stacking energy: -199.637 Base-Backbone interact. energy: -0.129 local terms energy: -247.572592 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -60.018 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -744.921997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.921997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.121997 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -205.113 Base-Backbone interact. energy: 0.225 local terms energy: -240.100634 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -68.939 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: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -753.467869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.467869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.467869 (E_RNA) where: Base-Base interactions energy: -467.204 where: short stacking energy: -186.571 Base-Backbone interact. energy: -0.195 local terms energy: -223.069188 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -63.202 Dist. restrs. and SS energy: -63.000 (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: 107 Temperature: 1.150000 Total energy: -671.158588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.158588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.158588 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -169.745 Base-Backbone interact. energy: 2.908 local terms energy: -208.037383 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: -63.000 (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: 107 Temperature: 1.200000 Total energy: -628.042589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.042589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.842589 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.386 local terms energy: -204.250122 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -37.068 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: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -463.655806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.655806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.655806 (E_RNA) where: Base-Base interactions energy: -234.707 where: short stacking energy: -102.501 Base-Backbone interact. energy: -0.861 local terms energy: -165.087846 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: -63.000 (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: 107 Temperature: 1.300000 Total energy: -521.723614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.123614 (E_RNA) where: Base-Base interactions energy: -295.919 where: short stacking energy: -138.153 Base-Backbone interact. energy: -1.546 local terms energy: -166.658750 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -30.489 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -462.343451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.343451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.343451 (E_RNA) where: Base-Base interactions energy: -244.171 where: short stacking energy: -118.749 Base-Backbone interact. energy: 0.361 local terms energy: -155.534098 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: -63.000 (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: 108 Temperature: 0.900000 Total energy: -850.742006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.742006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.742006 (E_RNA) where: Base-Base interactions energy: -542.795 where: short stacking energy: -221.983 Base-Backbone interact. energy: -0.987 local terms energy: -243.959832 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: -63.000 (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: 108 Temperature: 0.950000 Total energy: -816.968317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.968317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.968317 (E_RNA) where: Base-Base interactions energy: -531.765 where: short stacking energy: -223.541 Base-Backbone interact. energy: -0.240 local terms energy: -248.963389 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -69.105 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -854.374272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.374272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.374272 (E_RNA) where: Base-Base interactions energy: -542.994 where: short stacking energy: -207.300 Base-Backbone interact. energy: -1.227 local terms energy: -247.153694 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -761.262632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.262632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.462632 (E_RNA) where: Base-Base interactions energy: -472.958 where: short stacking energy: -228.126 Base-Backbone interact. energy: 0.618 local terms energy: -224.122801 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -70.561 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -762.304186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.304186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.904186 (E_RNA) where: Base-Base interactions energy: -463.610 where: short stacking energy: -193.480 Base-Backbone interact. energy: -3.377 local terms energy: -235.917165 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -67.528 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -681.440228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.440228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440228 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -178.958 Base-Backbone interact. energy: 0.644 local terms energy: -209.378999 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: -63.000 (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: 108 Temperature: 1.200000 Total energy: -579.088399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.688399 (E_RNA) where: Base-Base interactions energy: -349.123 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.997 local terms energy: -187.567946 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -32.220 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: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -451.336518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.336518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.936518 (E_RNA) where: Base-Base interactions energy: -236.212 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.033 local terms energy: -155.690737 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -21.785 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: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -527.638008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.638008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.838008 (E_RNA) where: Base-Base interactions energy: -279.151 where: short stacking energy: -123.151 Base-Backbone interact. energy: -1.827 local terms energy: -181.859974 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -27.962 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -476.482924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.482924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.682924 (E_RNA) where: Base-Base interactions energy: -231.794 where: short stacking energy: -103.351 Base-Backbone interact. energy: -0.734 local terms energy: -179.155410 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -19.374 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: 109 Temperature: 0.900000 Total energy: -844.703817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.703817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.903817 (E_RNA) where: Base-Base interactions energy: -539.713 where: short stacking energy: -216.885 Base-Backbone interact. energy: -1.026 local terms energy: -239.164618 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -54.058 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -814.452468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.452468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.452468 (E_RNA) where: Base-Base interactions energy: -536.507 where: short stacking energy: -236.486 Base-Backbone interact. energy: -0.861 local terms energy: -241.084486 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -72.331 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -802.412237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.412237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.612237 (E_RNA) where: Base-Base interactions energy: -503.095 where: short stacking energy: -209.783 Base-Backbone interact. energy: 0.293 local terms energy: -234.810339 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -70.489 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -808.189827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.189827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.189827 (E_RNA) where: Base-Base interactions energy: -506.148 where: short stacking energy: -199.591 Base-Backbone interact. energy: -0.517 local terms energy: -238.524644 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -722.821312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.821312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.821312 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -204.874 Base-Backbone interact. energy: -0.321 local terms energy: -236.109757 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: -63.000 (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: 109 Temperature: 1.150000 Total energy: -627.426725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.426725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626725 (E_RNA) where: Base-Base interactions energy: -370.846 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.991 local terms energy: -190.789364 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -34.329 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -563.576006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.376006 (E_RNA) where: Base-Base interactions energy: -333.174 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.097 local terms energy: -187.104431 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -37.825 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -575.574030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.574030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.774030 (E_RNA) where: Base-Base interactions energy: -318.466 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.455 local terms energy: -191.853161 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -42.377 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -450.871181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.871181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.071181 (E_RNA) where: Base-Base interactions energy: -209.825 where: short stacking energy: -96.440 Base-Backbone interact. energy: -0.692 local terms energy: -175.554249 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -27.253 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -454.362904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.362904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.562904 (E_RNA) where: Base-Base interactions energy: -264.332 where: short stacking energy: -105.830 Base-Backbone interact. energy: 3.521 local terms energy: -128.751154 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -9.957 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: 110 Temperature: 0.900000 Total energy: -864.130186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.130186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.330186 (E_RNA) where: Base-Base interactions energy: -554.220 where: short stacking energy: -220.844 Base-Backbone interact. energy: -1.275 local terms energy: -243.835224 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -56.908 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -809.948227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.948227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.948227 (E_RNA) where: Base-Base interactions energy: -521.271 where: short stacking energy: -219.846 Base-Backbone interact. energy: -0.674 local terms energy: -252.003023 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -70.690 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -805.307118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.307118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.307118 (E_RNA) where: Base-Base interactions energy: -522.447 where: short stacking energy: -207.346 Base-Backbone interact. energy: 2.178 local terms energy: -222.037596 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: -63.000 (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: 110 Temperature: 1.050000 Total energy: -794.925458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.925458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.125458 (E_RNA) where: Base-Base interactions energy: -488.634 where: short stacking energy: -207.007 Base-Backbone interact. energy: -0.739 local terms energy: -240.753217 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -71.036 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -718.126282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.126282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.126282 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -182.908 Base-Backbone interact. energy: 0.800 local terms energy: -230.563160 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: -63.000 (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: 110 Temperature: 1.150000 Total energy: -670.075200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.075200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.275200 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.512 local terms energy: -207.443327 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -50.740 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -591.547606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.747606 (E_RNA) where: Base-Base interactions energy: -347.080 where: short stacking energy: -148.461 Base-Backbone interact. energy: 1.066 local terms energy: -180.733593 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -36.403 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -558.906998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.706998 (E_RNA) where: Base-Base interactions energy: -327.887 where: short stacking energy: -134.925 Base-Backbone interact. energy: -1.121 local terms energy: -186.699415 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -34.649 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: 110 Temperature: 1.300000 Total energy: -448.233958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.233958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.633958 (E_RNA) where: Base-Base interactions energy: -225.773 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.896 local terms energy: -163.965506 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -14.635 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -438.273426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.273426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.073426 (E_RNA) where: Base-Base interactions energy: -217.255 where: short stacking energy: -109.802 Base-Backbone interact. energy: 0.872 local terms energy: -160.689875 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: -61.200 (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: 111 Temperature: 0.900000 Total energy: -859.150822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.150822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.350822 (E_RNA) where: Base-Base interactions energy: -545.575 where: short stacking energy: -208.123 Base-Backbone interact. energy: -1.506 local terms energy: -247.269821 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -59.533 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: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -821.454047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.454047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.654047 (E_RNA) where: Base-Base interactions energy: -525.120 where: short stacking energy: -199.670 Base-Backbone interact. energy: -2.345 local terms energy: -229.188802 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -56.294 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: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -785.760545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.760545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.760545 (E_RNA) where: Base-Base interactions energy: -505.987 where: short stacking energy: -222.244 Base-Backbone interact. energy: -0.304 local terms energy: -243.470041 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -73.010 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -771.627815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.627815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.827815 (E_RNA) where: Base-Base interactions energy: -475.486 where: short stacking energy: -201.475 Base-Backbone interact. energy: -0.180 local terms energy: -231.161987 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -65.007 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -719.821707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.821707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.021707 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -201.476 Base-Backbone interact. energy: -0.218 local terms energy: -220.588505 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -68.943 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -634.517305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.517305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717305 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.492 local terms energy: -192.357251 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -38.144 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -614.585637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.585637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385637 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -149.902 Base-Backbone interact. energy: 1.163 local terms energy: -174.674505 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: -61.200 (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: 111 Temperature: 1.250000 Total energy: -537.038278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.038278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.438278 (E_RNA) where: Base-Base interactions energy: -297.568 where: short stacking energy: -118.997 Base-Backbone interact. energy: -1.577 local terms energy: -189.293277 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -24.894 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -471.392241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.392241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.592241 (E_RNA) where: Base-Base interactions energy: -228.897 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.900 local terms energy: -176.795696 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -21.506 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: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -443.784661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.784661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.784661 (E_RNA) where: Base-Base interactions energy: -215.898 where: short stacking energy: -91.649 Base-Backbone interact. energy: -0.141 local terms energy: -164.745793 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: -63.000 (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: 112 Temperature: 0.900000 Total energy: -855.672649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.672649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.872649 (E_RNA) where: Base-Base interactions energy: -539.008 where: short stacking energy: -222.089 Base-Backbone interact. energy: -1.850 local terms energy: -250.014192 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -60.258 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: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -855.966219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.966219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.166219 (E_RNA) where: Base-Base interactions energy: -526.802 where: short stacking energy: -210.045 Base-Backbone interact. energy: -1.446 local terms energy: -262.918630 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -69.518 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -809.239717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.239717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.239717 (E_RNA) where: Base-Base interactions energy: -513.849 where: short stacking energy: -231.662 Base-Backbone interact. energy: 2.240 local terms energy: -261.630306 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -77.992 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -765.106262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.106262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.306262 (E_RNA) where: Base-Base interactions energy: -468.000 where: short stacking energy: -194.882 Base-Backbone interact. energy: 0.728 local terms energy: -233.033918 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -52.769 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -731.655542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.655542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.855542 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -199.799 Base-Backbone interact. energy: 3.810 local terms energy: -231.485448 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -58.170 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -584.115521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.915521 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -121.295 Base-Backbone interact. energy: -1.705 local terms energy: -177.343359 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: -61.200 (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: 112 Temperature: 1.200000 Total energy: -667.593413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.593413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393413 (E_RNA) where: Base-Base interactions energy: -393.839 where: short stacking energy: -184.701 Base-Backbone interact. energy: 1.636 local terms energy: -214.189927 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: -61.200 (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: 112 Temperature: 1.250000 Total energy: -523.495332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.695332 (E_RNA) where: Base-Base interactions energy: -300.589 where: short stacking energy: -115.629 Base-Backbone interact. energy: 0.539 local terms energy: -176.645192 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -24.725 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -510.404844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.604844 (E_RNA) where: Base-Base interactions energy: -268.641 where: short stacking energy: -114.272 Base-Backbone interact. energy: 0.151 local terms energy: -177.115348 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -25.101 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -446.032578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.032578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.232578 (E_RNA) where: Base-Base interactions energy: -226.941 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.759 local terms energy: -153.533015 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -15.024 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: 113 Temperature: 0.900000 Total energy: -858.286886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.286886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.486886 (E_RNA) where: Base-Base interactions energy: -546.326 where: short stacking energy: -223.582 Base-Backbone interact. energy: -0.037 local terms energy: -247.124128 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -57.393 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: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -866.885617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.885617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.885617 (E_RNA) where: Base-Base interactions energy: -539.890 where: short stacking energy: -213.478 Base-Backbone interact. energy: -1.238 local terms energy: -262.758172 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: -63.000 (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: -803.446022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.446022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.446022 (E_RNA) where: Base-Base interactions energy: -502.454 where: short stacking energy: -222.227 Base-Backbone interact. energy: 0.257 local terms energy: -265.248270 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -74.055 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: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -746.173922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.173922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.373922 (E_RNA) where: Base-Base interactions energy: -456.342 where: short stacking energy: -192.653 Base-Backbone interact. energy: -1.302 local terms energy: -223.729062 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -56.345 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -690.714770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.714770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.914770 (E_RNA) where: Base-Base interactions energy: -400.238 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.284 local terms energy: -225.392202 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -45.123 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -676.466636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.466636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.466636 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -176.624 Base-Backbone interact. energy: -1.082 local terms energy: -213.623057 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: -63.000 (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: 113 Temperature: 1.200000 Total energy: -552.003752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.003752 (E_RNA) where: Base-Base interactions energy: -303.377 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.627 local terms energy: -185.000058 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -454.645106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.645106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.645106 (E_RNA) where: Base-Base interactions energy: -231.082 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.998 local terms energy: -159.565518 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: -63.000 (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: 113 Temperature: 1.300000 Total energy: -477.810336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.810336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.410336 (E_RNA) where: Base-Base interactions energy: -257.086 where: short stacking energy: -110.487 Base-Backbone interact. energy: -0.497 local terms energy: -169.827158 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -16.032 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -428.843474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.843474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.043474 (E_RNA) where: Base-Base interactions energy: -208.975 where: short stacking energy: -95.357 Base-Backbone interact. energy: -0.926 local terms energy: -154.142435 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -14.281 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -885.077250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.077250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.077250 (E_RNA) where: Base-Base interactions energy: -571.674 where: short stacking energy: -225.699 Base-Backbone interact. energy: 1.514 local terms energy: -251.917670 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -69.312 Dist. restrs. and SS energy: -63.000 (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: 114 Temperature: 0.950000 Total energy: -847.777895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.777895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.977895 (E_RNA) where: Base-Base interactions energy: -545.256 where: short stacking energy: -214.661 Base-Backbone interact. energy: -0.644 local terms energy: -237.078106 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -62.709 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: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -784.068830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.068830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.068830 (E_RNA) where: Base-Base interactions energy: -498.318 where: short stacking energy: -226.624 Base-Backbone interact. energy: -0.801 local terms energy: -248.950277 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -68.444 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: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -763.616226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.616226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.816226 (E_RNA) where: Base-Base interactions energy: -469.205 where: short stacking energy: -194.027 Base-Backbone interact. energy: -0.274 local terms energy: -229.337942 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -65.572 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -712.089005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.089005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.289005 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -192.512 Base-Backbone interact. energy: -0.517 local terms energy: -224.431959 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -59.001 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -675.718703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.718703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.718703 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -180.331 Base-Backbone interact. energy: -0.423 local terms energy: -218.127660 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: -63.000 (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: 114 Temperature: 1.200000 Total energy: -595.891771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.091771 (E_RNA) where: Base-Base interactions energy: -330.426 where: short stacking energy: -159.226 Base-Backbone interact. energy: 1.267 local terms energy: -201.932419 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.331 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: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -459.716953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.716953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.916953 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -109.006 Base-Backbone interact. energy: 1.158 local terms energy: -166.483794 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -22.425 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -441.550661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.550661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.950661 (E_RNA) where: Base-Base interactions energy: -233.548 where: short stacking energy: -111.406 Base-Backbone interact. energy: 1.417 local terms energy: -160.820252 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -12.679 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -444.230935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.230935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.030935 (E_RNA) where: Base-Base interactions energy: -232.185 where: short stacking energy: -90.909 Base-Backbone interact. energy: 0.108 local terms energy: -150.954283 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: -61.200 (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: 115 Temperature: 0.900000 Total energy: -874.500225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.500225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.700225 (E_RNA) where: Base-Base interactions energy: -536.543 where: short stacking energy: -205.744 Base-Backbone interact. energy: -2.596 local terms energy: -270.560864 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -67.169 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: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -834.588015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.588015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.788015 (E_RNA) where: Base-Base interactions energy: -521.078 where: short stacking energy: -216.062 Base-Backbone interact. energy: -0.945 local terms energy: -247.764601 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -67.569 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -784.324016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.324016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.324016 (E_RNA) where: Base-Base interactions energy: -490.054 where: short stacking energy: -223.051 Base-Backbone interact. energy: -0.688 local terms energy: -257.581886 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -76.011 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -753.323421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.323421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.123421 (E_RNA) where: Base-Base interactions energy: -469.912 where: short stacking energy: -208.118 Base-Backbone interact. energy: -0.758 local terms energy: -221.453474 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -62.900 Dist. restrs. and SS energy: -61.200 (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: 115 Temperature: 1.100000 Total energy: -716.857295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.857295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.057295 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -198.295 Base-Backbone interact. energy: -1.277 local terms energy: -226.539710 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -51.084 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -666.336817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.336817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.936817 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -176.605 Base-Backbone interact. energy: 0.618 local terms energy: -210.955985 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -59.713 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: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -594.922922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.922922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922922 (E_RNA) where: Base-Base interactions energy: -336.293 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.474 local terms energy: -195.155940 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -462.682483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.682483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.882483 (E_RNA) where: Base-Base interactions energy: -240.463 where: short stacking energy: -110.911 Base-Backbone interact. energy: -1.264 local terms energy: -156.155696 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -15.594 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -363.448384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.448384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.848384 (E_RNA) where: Base-Base interactions energy: -167.050 where: short stacking energy: -84.391 Base-Backbone interact. energy: -0.356 local terms energy: -147.441790 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -7.156 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -441.958433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.958433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.758433 (E_RNA) where: Base-Base interactions energy: -218.621 where: short stacking energy: -109.056 Base-Backbone interact. energy: 0.018 local terms energy: -162.155067 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: -61.200 (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: 116 Temperature: 0.900000 Total energy: -878.310887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.310887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.310887 (E_RNA) where: Base-Base interactions energy: -554.697 where: short stacking energy: -210.526 Base-Backbone interact. energy: 0.068 local terms energy: -260.681880 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -71.159 Dist. restrs. and SS energy: -63.000 (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: 116 Temperature: 0.950000 Total energy: -844.414967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.414967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.414967 (E_RNA) where: Base-Base interactions energy: -541.960 where: short stacking energy: -215.653 Base-Backbone interact. energy: 0.948 local terms energy: -240.402584 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -62.458 Dist. restrs. and SS energy: -63.000 (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: 116 Temperature: 1.000000 Total energy: -771.143932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.143932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.343932 (E_RNA) where: Base-Base interactions energy: -459.234 where: short stacking energy: -207.130 Base-Backbone interact. energy: -0.165 local terms energy: -246.944931 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -64.945 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: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -778.052611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.052611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.052611 (E_RNA) where: Base-Base interactions energy: -499.611 where: short stacking energy: -212.806 Base-Backbone interact. energy: -0.094 local terms energy: -242.347021 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -54.581 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -59.981 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -682.236517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.236517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.436517 (E_RNA) where: Base-Base interactions energy: -407.294 where: short stacking energy: -179.787 Base-Backbone interact. energy: -0.740 local terms energy: -209.402206 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.382 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: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -619.964858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.964858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164858 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -164.805 Base-Backbone interact. energy: 1.107 local terms energy: -182.260880 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -37.899 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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -582.865109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.065109 (E_RNA) where: Base-Base interactions energy: -317.823 where: short stacking energy: -136.298 Base-Backbone interact. energy: 0.403 local terms energy: -200.644747 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -37.186 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -471.230753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.230753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.230753 (E_RNA) where: Base-Base interactions energy: -236.694 where: short stacking energy: -109.816 Base-Backbone interact. energy: 1.361 local terms energy: -172.897348 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: -63.000 (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: -448.650033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.650033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.650033 (E_RNA) where: Base-Base interactions energy: -227.854 where: short stacking energy: -118.399 Base-Backbone interact. energy: -0.463 local terms energy: -157.333717 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: -63.000 (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: 116 Temperature: 1.350000 Total energy: -337.397644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.397644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.197644 (E_RNA) where: Base-Base interactions energy: -142.770 where: short stacking energy: -64.634 Base-Backbone interact. energy: -1.255 local terms energy: -150.172669 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: 1.708 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -885.702286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.702286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.902286 (E_RNA) where: Base-Base interactions energy: -568.352 where: short stacking energy: -238.462 Base-Backbone interact. energy: -1.894 local terms energy: -250.656274 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -76.179 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: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -833.829696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.829696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.029696 (E_RNA) where: Base-Base interactions energy: -532.428 where: short stacking energy: -202.976 Base-Backbone interact. energy: -1.456 local terms energy: -235.146141 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -61.057 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: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -737.667208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.667208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.867208 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.904 local terms energy: -240.824825 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -56.511 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -775.202981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.202981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.202981 (E_RNA) where: Base-Base interactions energy: -494.954 where: short stacking energy: -213.674 Base-Backbone interact. energy: -0.086 local terms energy: -244.162267 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -73.709 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -663.455069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.455069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455069 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.252 local terms energy: -209.345710 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -63.000 (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: 117 Temperature: 1.150000 Total energy: -628.317892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.317892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117892 (E_RNA) where: Base-Base interactions energy: -342.596 where: short stacking energy: -165.140 Base-Backbone interact. energy: -1.194 local terms energy: -223.328289 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: -61.200 (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: 117 Temperature: 1.200000 Total energy: -597.091115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.091115 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.274 local terms energy: -208.017304 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -459.609824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.609824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.809824 (E_RNA) where: Base-Base interactions energy: -216.742 where: short stacking energy: -100.152 Base-Backbone interact. energy: -1.462 local terms energy: -176.605731 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -24.571 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -454.828972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.828972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.028972 (E_RNA) where: Base-Base interactions energy: -219.527 where: short stacking energy: -103.795 Base-Backbone interact. energy: 4.307 local terms energy: -174.808901 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -19.080 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: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -401.877989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.877989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.677989 (E_RNA) where: Base-Base interactions energy: -183.604 where: short stacking energy: -89.217 Base-Backbone interact. energy: -0.330 local terms energy: -165.744627 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -7.403 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -867.163037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.163037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.363037 (E_RNA) where: Base-Base interactions energy: -554.625 where: short stacking energy: -223.964 Base-Backbone interact. energy: -0.736 local terms energy: -247.001754 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -65.471 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: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -829.704175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.704175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.904175 (E_RNA) where: Base-Base interactions energy: -521.209 where: short stacking energy: -216.012 Base-Backbone interact. energy: 0.353 local terms energy: -244.047861 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -60.168 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -796.635059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.635059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.635059 (E_RNA) where: Base-Base interactions energy: -506.268 where: short stacking energy: -222.537 Base-Backbone interact. energy: 0.169 local terms energy: -254.535992 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -73.786 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -743.657709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.657709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.657709 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -186.588 Base-Backbone interact. energy: -0.556 local terms energy: -238.844013 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: -63.000 (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: 118 Temperature: 1.100000 Total energy: -689.478966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.478966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.678966 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -180.900 Base-Backbone interact. energy: -0.099 local terms energy: -220.411316 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -55.280 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -686.399404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.399404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.599404 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -179.405 Base-Backbone interact. energy: -0.598 local terms energy: -211.467862 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -45.576 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -627.566647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.566647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766647 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -140.887 Base-Backbone interact. energy: 0.127 local terms energy: -215.116993 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -47.706 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -473.974098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.974098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.774098 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -98.595 Base-Backbone interact. energy: -1.392 local terms energy: -174.639123 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: -61.200 (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: 118 Temperature: 1.300000 Total energy: -413.976380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.976380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.176380 (E_RNA) where: Base-Base interactions energy: -217.453 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.965 local terms energy: -130.758197 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -12.920 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -426.443589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.443589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.443589 (E_RNA) where: Base-Base interactions energy: -201.372 where: short stacking energy: -101.726 Base-Backbone interact. energy: 0.919 local terms energy: -162.990639 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: -63.000 (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: 119 Temperature: 0.900000 Total energy: -885.635287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.635287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.835287 (E_RNA) where: Base-Base interactions energy: -560.031 where: short stacking energy: -234.867 Base-Backbone interact. energy: 0.190 local terms energy: -260.993847 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -74.358 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -824.265814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.265814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.265814 (E_RNA) where: Base-Base interactions energy: -526.509 where: short stacking energy: -211.684 Base-Backbone interact. energy: -1.974 local terms energy: -232.782942 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -59.933 Dist. restrs. and SS energy: -63.000 (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: 119 Temperature: 1.000000 Total energy: -824.675866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.675866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.675866 (E_RNA) where: Base-Base interactions energy: -518.843 where: short stacking energy: -230.276 Base-Backbone interact. energy: -1.248 local terms energy: -268.584525 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -77.650 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -718.440440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.440440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.640440 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -178.510 Base-Backbone interact. energy: 0.227 local terms energy: -213.554242 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -54.476 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -684.989117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.989117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.189117 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.843 local terms energy: -219.695347 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -60.040 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -675.705273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.705273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.905273 (E_RNA) where: Base-Base interactions energy: -372.516 where: short stacking energy: -166.504 Base-Backbone interact. energy: -1.232 local terms energy: -237.158158 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -50.953 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -646.250983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.250983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450983 (E_RNA) where: Base-Base interactions energy: -363.008 where: short stacking energy: -178.945 Base-Backbone interact. energy: 0.411 local terms energy: -218.854498 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -48.850 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -473.743557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.743557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.943557 (E_RNA) where: Base-Base interactions energy: -244.248 where: short stacking energy: -107.840 Base-Backbone interact. energy: -1.262 local terms energy: -163.433029 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -18.464 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -493.638616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.638616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.838616 (E_RNA) where: Base-Base interactions energy: -252.211 where: short stacking energy: -117.560 Base-Backbone interact. energy: 1.625 local terms energy: -178.252555 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -25.465 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -428.097769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.097769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.297769 (E_RNA) where: Base-Base interactions energy: -235.942 where: short stacking energy: -92.199 Base-Backbone interact. energy: -0.647 local terms energy: -126.708983 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: 0.347 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: 120 Temperature: 0.900000 Total energy: -834.809780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.809780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.009780 (E_RNA) where: Base-Base interactions energy: -527.742 where: short stacking energy: -206.857 Base-Backbone interact. energy: -2.474 local terms energy: -239.793426 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -62.473 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -864.061837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.061837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.261837 (E_RNA) where: Base-Base interactions energy: -540.399 where: short stacking energy: -219.037 Base-Backbone interact. energy: -0.190 local terms energy: -258.673082 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -72.808 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -805.792278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.792278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.792278 (E_RNA) where: Base-Base interactions energy: -527.278 where: short stacking energy: -226.198 Base-Backbone interact. energy: -1.380 local terms energy: -241.134185 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -66.792 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: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -717.942428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.942428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.142428 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -176.495 Base-Backbone interact. energy: -1.093 local terms energy: -219.990379 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -53.111 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -710.686824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.686824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.686824 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -204.075 Base-Backbone interact. energy: -0.502 local terms energy: -229.952282 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: -63.000 (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: 120 Temperature: 1.150000 Total energy: -676.942526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.942526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142526 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -174.922 Base-Backbone interact. energy: -1.416 local terms energy: -203.075794 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.689 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -602.568922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.568922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.368922 (E_RNA) where: Base-Base interactions energy: -358.516 where: short stacking energy: -156.587 Base-Backbone interact. energy: 0.689 local terms energy: -183.541630 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: -61.200 (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: 120 Temperature: 1.250000 Total energy: -481.640063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.640063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.640063 (E_RNA) where: Base-Base interactions energy: -253.853 where: short stacking energy: -112.413 Base-Backbone interact. energy: 1.503 local terms energy: -166.289605 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: -63.000 (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: -454.733010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.733010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.733010 (E_RNA) where: Base-Base interactions energy: -229.165 where: short stacking energy: -99.881 Base-Backbone interact. energy: -2.436 local terms energy: -160.132257 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -428.746702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.746702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.546702 (E_RNA) where: Base-Base interactions energy: -226.938 where: short stacking energy: -105.298 Base-Backbone interact. energy: 3.562 local terms energy: -144.170928 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: -61.200 (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: 121 Temperature: 0.900000 Total energy: -856.510773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.510773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.710773 (E_RNA) where: Base-Base interactions energy: -555.504 where: short stacking energy: -223.060 Base-Backbone interact. energy: -1.173 local terms energy: -235.034046 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -53.254 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -872.891472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.891472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.091472 (E_RNA) where: Base-Base interactions energy: -559.583 where: short stacking energy: -231.035 Base-Backbone interact. energy: -1.706 local terms energy: -246.802988 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -70.055 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -801.771831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.771831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.771831 (E_RNA) where: Base-Base interactions energy: -510.429 where: short stacking energy: -231.300 Base-Backbone interact. energy: 0.394 local terms energy: -255.736354 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -68.614 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -737.521780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.521780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.721780 (E_RNA) where: Base-Base interactions energy: -445.969 where: short stacking energy: -188.673 Base-Backbone interact. energy: -0.289 local terms energy: -226.463372 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -58.561 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: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -706.774351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.774351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.974351 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -174.055 Base-Backbone interact. energy: -4.688 local terms energy: -203.440840 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -47.607 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -659.953415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.953415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153415 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -164.912 Base-Backbone interact. energy: -1.834 local terms energy: -212.766779 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -49.507 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -642.622882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.622882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.422882 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -163.371 Base-Backbone interact. energy: -1.032 local terms energy: -199.576810 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: -61.200 (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: 121 Temperature: 1.250000 Total energy: -476.540640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.540640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.540640 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -121.895 Base-Backbone interact. energy: -0.484 local terms energy: -167.789228 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: -63.000 (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: 121 Temperature: 1.300000 Total energy: -468.445142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.445142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.245142 (E_RNA) where: Base-Base interactions energy: -254.097 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.869 local terms energy: -152.279538 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -427.202920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.202920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.402920 (E_RNA) where: Base-Base interactions energy: -211.811 where: short stacking energy: -82.246 Base-Backbone interact. energy: 2.084 local terms energy: -152.675821 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -17.973 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: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -877.768958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.768958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.968958 (E_RNA) where: Base-Base interactions energy: -560.442 where: short stacking energy: -231.617 Base-Backbone interact. energy: -1.171 local terms energy: -251.355738 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -68.953 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -829.551251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.551251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.751251 (E_RNA) where: Base-Base interactions energy: -531.556 where: short stacking energy: -205.061 Base-Backbone interact. energy: -2.796 local terms energy: -230.398976 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -63.060 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -786.288895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.288895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.288895 (E_RNA) where: Base-Base interactions energy: -493.810 where: short stacking energy: -213.856 Base-Backbone interact. energy: -0.364 local terms energy: -256.115007 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -67.136 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: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -739.966835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.966835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.166835 (E_RNA) where: Base-Base interactions energy: -468.720 where: short stacking energy: -200.558 Base-Backbone interact. energy: -1.326 local terms energy: -205.121012 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -60.943 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -690.480030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.480030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.480030 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.286 local terms energy: -205.041717 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: -63.000 (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: 122 Temperature: 1.150000 Total energy: -640.252017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.252017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052017 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -163.759 Base-Backbone interact. energy: -1.749 local terms energy: -192.992610 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: -61.200 (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: 122 Temperature: 1.200000 Total energy: -637.681767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.681767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881767 (E_RNA) where: Base-Base interactions energy: -369.485 where: short stacking energy: -157.972 Base-Backbone interact. energy: 0.967 local terms energy: -204.362838 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -46.888 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: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -493.733499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.733499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.933499 (E_RNA) where: Base-Base interactions energy: -249.166 where: short stacking energy: -109.652 Base-Backbone interact. energy: -1.582 local terms energy: -178.185357 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -15.536 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -463.004595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.004595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.004595 (E_RNA) where: Base-Base interactions energy: -231.580 where: short stacking energy: -109.844 Base-Backbone interact. energy: -0.047 local terms energy: -168.378091 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: -63.000 (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: 122 Temperature: 1.350000 Total energy: -436.026191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.026191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.626191 (E_RNA) where: Base-Base interactions energy: -196.349 where: short stacking energy: -95.582 Base-Backbone interact. energy: -1.281 local terms energy: -178.995825 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -22.035 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -894.407331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.407331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.607331 (E_RNA) where: Base-Base interactions energy: -570.273 where: short stacking energy: -229.077 Base-Backbone interact. energy: -0.577 local terms energy: -258.757640 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -71.777 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: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -830.784588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.784588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.784588 (E_RNA) where: Base-Base interactions energy: -523.791 where: short stacking energy: -207.788 Base-Backbone interact. energy: -0.901 local terms energy: -243.092656 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: -63.000 (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: 123 Temperature: 1.000000 Total energy: -826.305815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.305815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.305815 (E_RNA) where: Base-Base interactions energy: -538.660 where: short stacking energy: -243.984 Base-Backbone interact. energy: 0.547 local terms energy: -252.192393 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -74.766 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: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -746.025786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.025786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.025786 (E_RNA) where: Base-Base interactions energy: -451.444 where: short stacking energy: -190.333 Base-Backbone interact. energy: -0.386 local terms energy: -231.195075 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: -63.000 (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: 123 Temperature: 1.100000 Total energy: -725.985736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.985736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.185736 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -174.241 Base-Backbone interact. energy: 1.686 local terms energy: -224.771681 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -58.508 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: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -629.416324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.416324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.416324 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.177 local terms energy: -196.851749 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: -63.000 (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: 123 Temperature: 1.200000 Total energy: -628.592458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.592458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792458 (E_RNA) where: Base-Base interactions energy: -343.603 where: short stacking energy: -141.815 Base-Backbone interact. energy: -1.371 local terms energy: -218.817947 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.707 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: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -466.141419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.141419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.341419 (E_RNA) where: Base-Base interactions energy: -231.649 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.763 local terms energy: -168.929220 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -21.710 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -467.200987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.200987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.400987 (E_RNA) where: Base-Base interactions energy: -237.064 where: short stacking energy: -109.418 Base-Backbone interact. energy: -1.914 local terms energy: -163.422339 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -19.817 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -432.407549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.407549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.607549 (E_RNA) where: Base-Base interactions energy: -207.763 where: short stacking energy: -96.866 Base-Backbone interact. energy: -0.155 local terms energy: -159.690224 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -17.733 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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -892.007947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.007947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.207947 (E_RNA) where: Base-Base interactions energy: -575.003 where: short stacking energy: -239.144 Base-Backbone interact. energy: -0.276 local terms energy: -251.929476 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -74.646 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -840.639071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.639071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.839071 (E_RNA) where: Base-Base interactions energy: -521.747 where: short stacking energy: -220.088 Base-Backbone interact. energy: -1.916 local terms energy: -252.175644 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -63.883 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: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -808.848819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.848819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.848819 (E_RNA) where: Base-Base interactions energy: -521.821 where: short stacking energy: -220.332 Base-Backbone interact. energy: 0.584 local terms energy: -251.611291 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -80.814 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -731.058091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.058091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.058091 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -186.895 Base-Backbone interact. energy: 0.381 local terms energy: -230.280146 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -57.931 Dist. restrs. and SS energy: -63.000 (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: 124 Temperature: 1.100000 Total energy: -724.705080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.705080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.905080 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -199.492 Base-Backbone interact. energy: -1.423 local terms energy: -218.654729 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -56.595 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -652.489798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.489798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.689798 (E_RNA) where: Base-Base interactions energy: -386.254 where: short stacking energy: -171.083 Base-Backbone interact. energy: -1.381 local terms energy: -200.055262 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -46.912 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -614.528006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.528006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.528006 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.263 local terms energy: -194.205279 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -457.285193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.285193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.885193 (E_RNA) where: Base-Base interactions energy: -223.189 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.962 local terms energy: -173.734953 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -20.557 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -444.142687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.142687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.342687 (E_RNA) where: Base-Base interactions energy: -208.721 where: short stacking energy: -91.671 Base-Backbone interact. energy: 0.096 local terms energy: -170.718184 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -21.510 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -447.542753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.542753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.542753 (E_RNA) where: Base-Base interactions energy: -220.476 where: short stacking energy: -114.140 Base-Backbone interact. energy: -0.727 local terms energy: -163.339674 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: -63.000 (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: 125 Temperature: 0.900000 Total energy: -906.140893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.140893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.340893 (E_RNA) where: Base-Base interactions energy: -578.863 where: short stacking energy: -234.465 Base-Backbone interact. energy: -0.546 local terms energy: -261.932141 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -72.136 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: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -840.200214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.200214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.400214 (E_RNA) where: Base-Base interactions energy: -539.786 where: short stacking energy: -210.397 Base-Backbone interact. energy: -2.593 local terms energy: -233.020558 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -53.502 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -790.370217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.370217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.370217 (E_RNA) where: Base-Base interactions energy: -500.632 where: short stacking energy: -213.669 Base-Backbone interact. energy: 4.451 local terms energy: -258.188801 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -70.621 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: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -754.034470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.034470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.034470 (E_RNA) where: Base-Base interactions energy: -472.714 where: short stacking energy: -193.835 Base-Backbone interact. energy: -1.639 local terms energy: -216.681097 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -62.706 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -742.316464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.316464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.516464 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -211.384 Base-Backbone interact. energy: -0.288 local terms energy: -240.659756 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -76.626 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -654.590591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.590591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790591 (E_RNA) where: Base-Base interactions energy: -382.440 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.812 local terms energy: -206.539281 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -53.172 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -611.268718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.268718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468718 (E_RNA) where: Base-Base interactions energy: -371.759 where: short stacking energy: -158.758 Base-Backbone interact. energy: -1.025 local terms energy: -173.684880 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -31.731 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -489.938201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.938201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.138201 (E_RNA) where: Base-Base interactions energy: -250.309 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.002 local terms energy: -174.827325 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -20.722 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -444.949707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.949707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.949707 (E_RNA) where: Base-Base interactions energy: -210.276 where: short stacking energy: -93.742 Base-Backbone interact. energy: 2.044 local terms energy: -173.717645 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -15.067 Dist. restrs. and SS energy: -63.000 (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: 125 Temperature: 1.350000 Total energy: -422.269870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.269870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.269870 (E_RNA) where: Base-Base interactions energy: -208.490 where: short stacking energy: -65.224 Base-Backbone interact. energy: 2.036 local terms energy: -152.815536 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: -63.000 (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: 126 Temperature: 0.900000 Total energy: -891.814067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.814067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.814067 (E_RNA) where: Base-Base interactions energy: -564.757 where: short stacking energy: -234.922 Base-Backbone interact. energy: -1.043 local terms energy: -263.014680 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -70.296 Dist. restrs. and SS energy: -63.000 (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: -825.180509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.180509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.180509 (E_RNA) where: Base-Base interactions energy: -504.389 where: short stacking energy: -207.938 Base-Backbone interact. energy: 1.591 local terms energy: -259.382861 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -61.853 Dist. restrs. and SS energy: -63.000 (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: 126 Temperature: 1.000000 Total energy: -756.116752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.116752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.116752 (E_RNA) where: Base-Base interactions energy: -473.789 where: short stacking energy: -210.320 Base-Backbone interact. energy: -1.472 local terms energy: -244.856244 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -65.295 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -761.522426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.522426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.322426 (E_RNA) where: Base-Base interactions energy: -466.723 where: short stacking energy: -202.619 Base-Backbone interact. energy: -0.560 local terms energy: -233.039964 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -706.832390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.832390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.032390 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -186.299 Base-Backbone interact. energy: -0.924 local terms energy: -228.301634 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -57.014 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -635.825330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.825330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825330 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -171.394 Base-Backbone interact. energy: -1.007 local terms energy: -199.576431 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: -63.000 (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: -619.545243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.545243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.745243 (E_RNA) where: Base-Base interactions energy: -352.121 where: short stacking energy: -151.466 Base-Backbone interact. energy: 2.186 local terms energy: -204.810650 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -43.879 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: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -490.474907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.474907 (E_RNA) where: Base-Base interactions energy: -278.691 where: short stacking energy: -125.581 Base-Backbone interact. energy: -0.439 local terms energy: -148.344093 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: -63.000 (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: 126 Temperature: 1.300000 Total energy: -420.751788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.751788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.751788 (E_RNA) where: Base-Base interactions energy: -199.453 where: short stacking energy: -91.063 Base-Backbone interact. energy: 2.008 local terms energy: -160.306426 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: -63.000 (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: 126 Temperature: 1.350000 Total energy: -450.761517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.761517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.961517 (E_RNA) where: Base-Base interactions energy: -228.402 where: short stacking energy: -110.783 Base-Backbone interact. energy: -0.733 local terms energy: -156.825908 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -19.423 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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -862.376779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.376779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.376779 (E_RNA) where: Base-Base interactions energy: -545.704 where: short stacking energy: -230.422 Base-Backbone interact. energy: -2.399 local terms energy: -251.272935 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: -63.000 (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: 127 Temperature: 0.950000 Total energy: -842.533513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.533513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.733513 (E_RNA) where: Base-Base interactions energy: -515.969 where: short stacking energy: -201.604 Base-Backbone interact. energy: -1.829 local terms energy: -259.935760 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -61.649 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -778.447852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.447852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.447852 (E_RNA) where: Base-Base interactions energy: -492.544 where: short stacking energy: -214.720 Base-Backbone interact. energy: 0.195 local terms energy: -250.099302 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -72.875 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -747.981622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.981622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.181622 (E_RNA) where: Base-Base interactions energy: -460.136 where: short stacking energy: -193.818 Base-Backbone interact. energy: -2.020 local terms energy: -221.025331 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -52.748 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -723.131050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.131050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.931050 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -204.069 Base-Backbone interact. energy: -0.549 local terms energy: -214.734519 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: -61.200 (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: 127 Temperature: 1.150000 Total energy: -667.822366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.822366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822366 (E_RNA) where: Base-Base interactions energy: -368.392 where: short stacking energy: -185.853 Base-Backbone interact. energy: -0.314 local terms energy: -236.116520 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: -63.000 (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: 127 Temperature: 1.200000 Total energy: -616.932428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.932428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932428 (E_RNA) where: Base-Base interactions energy: -363.985 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.826 local terms energy: -189.122234 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -514.054032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.054032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.054032 (E_RNA) where: Base-Base interactions energy: -276.633 where: short stacking energy: -128.352 Base-Backbone interact. energy: 0.080 local terms energy: -174.500427 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: -63.000 (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: 127 Temperature: 1.300000 Total energy: -441.804460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.804460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.804460 (E_RNA) where: Base-Base interactions energy: -227.458 where: short stacking energy: -95.793 Base-Backbone interact. energy: 0.665 local terms energy: -152.011449 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: -63.000 (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: 127 Temperature: 1.350000 Total energy: -445.745912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.745912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.945912 (E_RNA) where: Base-Base interactions energy: -215.233 where: short stacking energy: -113.662 Base-Backbone interact. energy: 1.258 local terms energy: -166.971083 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -25.840 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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -883.026897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.026897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.826897 (E_RNA) where: Base-Base interactions energy: -551.030 where: short stacking energy: -218.442 Base-Backbone interact. energy: 0.702 local terms energy: -271.498807 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -71.875 Dist. restrs. and SS energy: -61.200 (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: 128 Temperature: 0.950000 Total energy: -834.891943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.891943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.091943 (E_RNA) where: Base-Base interactions energy: -540.377 where: short stacking energy: -217.913 Base-Backbone interact. energy: 0.158 local terms energy: -229.872448 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -58.146 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -786.111591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.111591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.111591 (E_RNA) where: Base-Base interactions energy: -512.537 where: short stacking energy: -226.509 Base-Backbone interact. energy: -1.747 local terms energy: -235.827136 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -69.734 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -729.857660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.857660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.657660 (E_RNA) where: Base-Base interactions energy: -453.706 where: short stacking energy: -183.885 Base-Backbone interact. energy: -0.492 local terms energy: -214.459656 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -724.469622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.469622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.469622 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -185.787 Base-Backbone interact. energy: -0.183 local terms energy: -222.844667 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: -63.000 (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: 128 Temperature: 1.150000 Total energy: -690.031664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.031664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.231664 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -181.137 Base-Backbone interact. energy: -0.667 local terms energy: -222.704428 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -52.587 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -638.838153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.838153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838153 (E_RNA) where: Base-Base interactions energy: -381.827 where: short stacking energy: -166.789 Base-Backbone interact. energy: 2.147 local terms energy: -196.158012 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -497.307788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.307788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.307788 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.430 local terms energy: -172.393429 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: -63.000 (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: 128 Temperature: 1.300000 Total energy: -439.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.711278 (E_RNA) where: Base-Base interactions energy: -217.891 where: short stacking energy: -99.730 Base-Backbone interact. energy: -0.288 local terms energy: -160.531751 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: -61.200 (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: 128 Temperature: 1.350000 Total energy: -448.626452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.626452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.826452 (E_RNA) where: Base-Base interactions energy: -220.126 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.503 local terms energy: -163.197499 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -18.041 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -876.869746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.869746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.069746 (E_RNA) where: Base-Base interactions energy: -554.803 where: short stacking energy: -211.767 Base-Backbone interact. energy: -1.303 local terms energy: -255.964563 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -69.452 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -846.747062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.747062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.747062 (E_RNA) where: Base-Base interactions energy: -535.122 where: short stacking energy: -233.039 Base-Backbone interact. energy: 0.071 local terms energy: -248.695449 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -66.640 Dist. restrs. and SS energy: -63.000 (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: 129 Temperature: 1.000000 Total energy: -796.853443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.853443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.853443 (E_RNA) where: Base-Base interactions energy: -506.451 where: short stacking energy: -221.817 Base-Backbone interact. energy: -1.880 local terms energy: -252.522587 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -71.656 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -756.880647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.880647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.880647 (E_RNA) where: Base-Base interactions energy: -468.390 where: short stacking energy: -202.614 Base-Backbone interact. energy: -0.664 local terms energy: -224.826347 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -688.960867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.960867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.760867 (E_RNA) where: Base-Base interactions energy: -415.096 where: short stacking energy: -173.141 Base-Backbone interact. energy: 0.188 local terms energy: -212.852395 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: -61.200 (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: 129 Temperature: 1.150000 Total energy: -699.260077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.260077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.460077 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -196.395 Base-Backbone interact. energy: -0.613 local terms energy: -214.039366 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -58.360 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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -594.736269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.936269 (E_RNA) where: Base-Base interactions energy: -336.209 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.339 local terms energy: -193.388117 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -32.411 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: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -488.623082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.623082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.823082 (E_RNA) where: Base-Base interactions energy: -265.365 where: short stacking energy: -100.674 Base-Backbone interact. energy: 2.281 local terms energy: -160.738511 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -12.291 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: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -463.845257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.845257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.845257 (E_RNA) where: Base-Base interactions energy: -260.259 where: short stacking energy: -117.088 Base-Backbone interact. energy: 7.492 local terms energy: -148.078191 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: -63.000 (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: 129 Temperature: 1.350000 Total energy: -460.502902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.502902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.302902 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -101.199 Base-Backbone interact. energy: 2.519 local terms energy: -174.931033 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: -61.200 (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: 130 Temperature: 0.900000 Total energy: -882.230392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.230392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.430392 (E_RNA) where: Base-Base interactions energy: -562.388 where: short stacking energy: -225.403 Base-Backbone interact. energy: -0.982 local terms energy: -254.060497 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -69.278 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -828.696969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.696969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.896969 (E_RNA) where: Base-Base interactions energy: -520.757 where: short stacking energy: -211.536 Base-Backbone interact. energy: -1.518 local terms energy: -241.621810 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -58.899 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -781.358064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.358064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.358064 (E_RNA) where: Base-Base interactions energy: -495.568 where: short stacking energy: -215.432 Base-Backbone interact. energy: 0.086 local terms energy: -249.876261 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -70.102 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -725.265683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.265683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.465683 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -186.164 Base-Backbone interact. energy: 0.491 local terms energy: -243.420732 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -59.963 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: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -761.323507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.323507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.523507 (E_RNA) where: Base-Base interactions energy: -463.867 where: short stacking energy: -191.325 Base-Backbone interact. energy: 1.314 local terms energy: -233.970040 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -66.189 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -654.588914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.588914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788914 (E_RNA) where: Base-Base interactions energy: -393.708 where: short stacking energy: -171.762 Base-Backbone interact. energy: -1.465 local terms energy: -194.616081 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -52.932 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -643.990646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.990646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190646 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.543 local terms energy: -207.628373 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -42.640 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -491.595975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.595975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.595975 (E_RNA) where: Base-Base interactions energy: -250.965 where: short stacking energy: -104.541 Base-Backbone interact. energy: 0.439 local terms energy: -178.070645 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: -63.000 (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: 130 Temperature: 1.300000 Total energy: -474.664387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.664387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.864387 (E_RNA) where: Base-Base interactions energy: -233.565 where: short stacking energy: -105.977 Base-Backbone interact. energy: -1.642 local terms energy: -174.656807 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -24.098 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: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -463.662023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.662023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.662023 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -104.970 Base-Backbone interact. energy: 0.649 local terms energy: -142.816162 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: -63.000 (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: -880.162854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.162854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.362854 (E_RNA) where: Base-Base interactions energy: -556.292 where: short stacking energy: -220.992 Base-Backbone interact. energy: -0.109 local terms energy: -258.962056 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -69.133 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: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -837.653193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.653193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.653193 (E_RNA) where: Base-Base interactions energy: -525.727 where: short stacking energy: -215.113 Base-Backbone interact. energy: -1.016 local terms energy: -247.910165 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: -63.000 (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: 131 Temperature: 1.000000 Total energy: -800.057543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.057543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.857543 (E_RNA) where: Base-Base interactions energy: -512.832 where: short stacking energy: -236.477 Base-Backbone interact. energy: -0.156 local terms energy: -252.869039 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -79.370 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -742.645536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.645536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.845536 (E_RNA) where: Base-Base interactions energy: -454.686 where: short stacking energy: -196.246 Base-Backbone interact. energy: -1.523 local terms energy: -221.635901 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -58.544 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -691.946284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.946284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.146284 (E_RNA) where: Base-Base interactions energy: -408.035 where: short stacking energy: -169.276 Base-Backbone interact. energy: -1.487 local terms energy: -217.624172 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -47.164 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -677.299678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.299678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.299678 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.384 local terms energy: -202.092932 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: -63.000 (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: 131 Temperature: 1.200000 Total energy: -584.164410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.164410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.364410 (E_RNA) where: Base-Base interactions energy: -339.789 where: short stacking energy: -141.290 Base-Backbone interact. energy: 0.189 local terms energy: -179.765031 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -29.782 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -495.669052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.669052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.669052 (E_RNA) where: Base-Base interactions energy: -263.165 where: short stacking energy: -122.538 Base-Backbone interact. energy: 0.216 local terms energy: -169.720079 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: -63.000 (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: -462.157529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.157529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.157529 (E_RNA) where: Base-Base interactions energy: -230.956 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.001 local terms energy: -168.201219 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: -63.000 (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: 131 Temperature: 1.350000 Total energy: -454.121372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.121372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.121372 (E_RNA) where: Base-Base interactions energy: -223.649 where: short stacking energy: -109.315 Base-Backbone interact. energy: 1.143 local terms energy: -168.615484 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: -63.000 (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: 132 Temperature: 0.900000 Total energy: -882.006436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.006436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.206436 (E_RNA) where: Base-Base interactions energy: -560.486 where: short stacking energy: -224.864 Base-Backbone interact. energy: -0.127 local terms energy: -256.593641 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -65.259 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: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -831.512681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.512681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.712681 (E_RNA) where: Base-Base interactions energy: -526.614 where: short stacking energy: -212.198 Base-Backbone interact. energy: -2.113 local terms energy: -237.985682 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -60.669 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: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -820.766091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.766091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.766091 (E_RNA) where: Base-Base interactions energy: -533.019 where: short stacking energy: -227.105 Base-Backbone interact. energy: -0.535 local terms energy: -251.212324 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -74.683 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: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -741.932079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.932079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.132079 (E_RNA) where: Base-Base interactions energy: -463.325 where: short stacking energy: -191.280 Base-Backbone interact. energy: -0.414 local terms energy: -213.393378 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -57.149 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -684.076642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.076642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.876642 (E_RNA) where: Base-Base interactions energy: -411.443 where: short stacking energy: -164.731 Base-Backbone interact. energy: 0.016 local terms energy: -211.449669 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: -61.200 (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: 132 Temperature: 1.150000 Total energy: -688.432754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.432754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.632754 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -172.822 Base-Backbone interact. energy: -1.066 local terms energy: -230.622718 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -52.230 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -597.472494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.072494 (E_RNA) where: Base-Base interactions energy: -343.329 where: short stacking energy: -151.855 Base-Backbone interact. energy: -1.030 local terms energy: -193.713644 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -35.270 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -455.089419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.089419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.089419 (E_RNA) where: Base-Base interactions energy: -235.977 where: short stacking energy: -105.766 Base-Backbone interact. energy: -0.090 local terms energy: -156.022633 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: -63.000 (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: 132 Temperature: 1.300000 Total energy: -456.318330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.318330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.318330 (E_RNA) where: Base-Base interactions energy: -245.213 where: short stacking energy: -104.894 Base-Backbone interact. energy: -0.737 local terms energy: -147.367663 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: -63.000 (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: 132 Temperature: 1.350000 Total energy: -428.262399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.262399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.462399 (E_RNA) where: Base-Base interactions energy: -212.761 where: short stacking energy: -96.250 Base-Backbone interact. energy: 1.562 local terms energy: -152.262940 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -12.460 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -847.711763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.711763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.711763 (E_RNA) where: Base-Base interactions energy: -534.775 where: short stacking energy: -213.074 Base-Backbone interact. energy: -0.832 local terms energy: -249.105452 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -65.541 Dist. restrs. and SS energy: -63.000 (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: 133 Temperature: 0.950000 Total energy: -829.022351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.022351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.022351 (E_RNA) where: Base-Base interactions energy: -540.747 where: short stacking energy: -243.455 Base-Backbone interact. energy: -0.628 local terms energy: -251.647619 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -78.943 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: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -817.038909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.038909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.038909 (E_RNA) where: Base-Base interactions energy: -517.598 where: short stacking energy: -203.681 Base-Backbone interact. energy: -1.476 local terms energy: -234.964873 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: -63.000 (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: 133 Temperature: 1.050000 Total energy: -737.021853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.021853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.221853 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -185.595 Base-Backbone interact. energy: -0.174 local terms energy: -224.927473 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -54.135 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -695.559729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.559729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.759729 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -186.116 Base-Backbone interact. energy: -1.089 local terms energy: -204.927407 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -52.165 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -644.074226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.074226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.874226 (E_RNA) where: Base-Base interactions energy: -373.979 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.171 local terms energy: -208.724449 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: -61.200 (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: -664.871673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.871673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.071673 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.381 local terms energy: -206.156114 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -61.105 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -500.674424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.674424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.674424 (E_RNA) where: Base-Base interactions energy: -266.089 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.343 local terms energy: -171.242199 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -426.926307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.926307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.126307 (E_RNA) where: Base-Base interactions energy: -219.165 where: short stacking energy: -91.993 Base-Backbone interact. energy: -2.733 local terms energy: -140.228262 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -5.407 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -428.136113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.136113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.336113 (E_RNA) where: Base-Base interactions energy: -217.437 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.330 local terms energy: -145.569595 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -13.875 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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -861.942455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.942455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.142455 (E_RNA) where: Base-Base interactions energy: -550.729 where: short stacking energy: -212.209 Base-Backbone interact. energy: -1.029 local terms energy: -245.384641 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -61.326 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: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -831.853382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.853382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.853382 (E_RNA) where: Base-Base interactions energy: -553.663 where: short stacking energy: -226.102 Base-Backbone interact. energy: -0.527 local terms energy: -241.662754 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -72.786 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -809.513019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.513019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.713019 (E_RNA) where: Base-Base interactions energy: -506.063 where: short stacking energy: -201.847 Base-Backbone interact. energy: -1.410 local terms energy: -237.240128 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -52.317 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -734.841815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.841815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.841815 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -194.465 Base-Backbone interact. energy: -0.233 local terms energy: -239.027172 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -662.222285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.222285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.422285 (E_RNA) where: Base-Base interactions energy: -358.556 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.663 local terms energy: -238.203862 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -51.411 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -676.227070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.227070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.827070 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -162.991 Base-Backbone interact. energy: 0.579 local terms energy: -219.519157 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -40.900 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: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -665.386555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.386555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.386555 (E_RNA) where: Base-Base interactions energy: -385.852 where: short stacking energy: -170.707 Base-Backbone interact. energy: -2.360 local terms energy: -214.174866 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: -63.000 (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: 134 Temperature: 1.250000 Total energy: -456.333652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.333652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.933652 (E_RNA) where: Base-Base interactions energy: -236.086 where: short stacking energy: -105.743 Base-Backbone interact. energy: 0.534 local terms energy: -161.382452 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -21.526 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -491.770062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.770062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.570062 (E_RNA) where: Base-Base interactions energy: -260.785 where: short stacking energy: -122.501 Base-Backbone interact. energy: 1.816 local terms energy: -171.600588 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -441.141540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.141540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.541540 (E_RNA) where: Base-Base interactions energy: -203.551 where: short stacking energy: -92.882 Base-Backbone interact. energy: -0.726 local terms energy: -179.264482 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -22.528 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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -874.158278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.158278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.358278 (E_RNA) where: Base-Base interactions energy: -567.111 where: short stacking energy: -218.418 Base-Backbone interact. energy: 0.332 local terms energy: -242.579223 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -61.315 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -825.579742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.579742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.779742 (E_RNA) where: Base-Base interactions energy: -534.679 where: short stacking energy: -214.268 Base-Backbone interact. energy: -2.961 local terms energy: -223.139541 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -64.646 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -803.797533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.797533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.797533 (E_RNA) where: Base-Base interactions energy: -513.478 where: short stacking energy: -216.146 Base-Backbone interact. energy: -0.741 local terms energy: -253.578592 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -73.510 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -727.873574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.873574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.073574 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -200.929 Base-Backbone interact. energy: -0.180 local terms energy: -225.316984 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -64.881 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -666.380288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.380288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580288 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.853 local terms energy: -210.154803 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -48.977 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -689.288141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.288141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.488141 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.129 local terms energy: -207.214150 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -49.243 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -646.946958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.946958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946958 (E_RNA) where: Base-Base interactions energy: -379.688 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.296 local terms energy: -203.963373 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: -63.000 (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: 135 Temperature: 1.250000 Total energy: -474.495865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.495865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.495865 (E_RNA) where: Base-Base interactions energy: -233.628 where: short stacking energy: -120.823 Base-Backbone interact. energy: -2.846 local terms energy: -175.022044 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: -63.000 (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: 135 Temperature: 1.300000 Total energy: -476.308930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.308930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.108930 (E_RNA) where: Base-Base interactions energy: -230.171 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.549 local terms energy: -184.389453 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -434.255268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.255268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.855268 (E_RNA) where: Base-Base interactions energy: -221.391 where: short stacking energy: -103.598 Base-Backbone interact. energy: -1.526 local terms energy: -151.939123 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -15.455 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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -865.994666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.994666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.794666 (E_RNA) where: Base-Base interactions energy: -551.175 where: short stacking energy: -223.770 Base-Backbone interact. energy: -1.400 local terms energy: -252.220277 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: -61.200 (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: 136 Temperature: 0.950000 Total energy: -834.702390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.702390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.902390 (E_RNA) where: Base-Base interactions energy: -537.726 where: short stacking energy: -221.358 Base-Backbone interact. energy: -1.483 local terms energy: -230.693492 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -59.243 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: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -806.803475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.803475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.803475 (E_RNA) where: Base-Base interactions energy: -515.646 where: short stacking energy: -226.946 Base-Backbone interact. energy: 0.022 local terms energy: -255.179729 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -70.074 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -749.343500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.343500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.943500 (E_RNA) where: Base-Base interactions energy: -468.127 where: short stacking energy: -201.840 Base-Backbone interact. energy: 2.732 local terms energy: -224.549223 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -58.276 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -700.898737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.898737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.098737 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -186.303 Base-Backbone interact. energy: -0.465 local terms energy: -210.341106 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -55.621 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -627.897500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.897500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097500 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.338 local terms energy: -194.606696 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -43.650 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: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -610.585430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.585430 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -144.560 Base-Backbone interact. energy: -1.586 local terms energy: -175.463037 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: -63.000 (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: 136 Temperature: 1.250000 Total energy: -465.022129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.022129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.022129 (E_RNA) where: Base-Base interactions energy: -235.583 where: short stacking energy: -108.652 Base-Backbone interact. energy: -1.379 local terms energy: -165.059958 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -426.320988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.320988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.120988 (E_RNA) where: Base-Base interactions energy: -226.715 where: short stacking energy: -102.158 Base-Backbone interact. energy: 0.545 local terms energy: -138.950746 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: -61.200 (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: 136 Temperature: 1.350000 Total energy: -442.930625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.930625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.730625 (E_RNA) where: Base-Base interactions energy: -225.287 where: short stacking energy: -99.048 Base-Backbone interact. energy: 0.777 local terms energy: -157.220012 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: -61.200 (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: 137 Temperature: 0.900000 Total energy: -866.346449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.346449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.546449 (E_RNA) where: Base-Base interactions energy: -553.617 where: short stacking energy: -198.856 Base-Backbone interact. energy: -0.917 local terms energy: -247.012125 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -59.176 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: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -805.211105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.211105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.011105 (E_RNA) where: Base-Base interactions energy: -520.574 where: short stacking energy: -227.314 Base-Backbone interact. energy: -0.689 local terms energy: -249.748098 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -68.604 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: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -824.259901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.259901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.459901 (E_RNA) where: Base-Base interactions energy: -526.995 where: short stacking energy: -196.957 Base-Backbone interact. energy: -1.300 local terms energy: -231.165134 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -60.575 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -721.956048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.956048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.956048 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -185.713 Base-Backbone interact. energy: -0.143 local terms energy: -230.934471 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: -63.000 (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: 137 Temperature: 1.100000 Total energy: -696.700745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.700745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.900745 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -189.770 Base-Backbone interact. energy: -0.647 local terms energy: -213.525145 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -51.483 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -706.341602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.341602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.341602 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.372 local terms energy: -225.298928 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: -63.000 (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: 137 Temperature: 1.200000 Total energy: -617.803327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.803327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003327 (E_RNA) where: Base-Base interactions energy: -365.220 where: short stacking energy: -137.620 Base-Backbone interact. energy: -1.481 local terms energy: -186.302142 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -21.027 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -467.184769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.384769 (E_RNA) where: Base-Base interactions energy: -225.062 where: short stacking energy: -105.386 Base-Backbone interact. energy: -0.820 local terms energy: -176.502380 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -14.413 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -430.972598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.972598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.972598 (E_RNA) where: Base-Base interactions energy: -217.043 where: short stacking energy: -116.109 Base-Backbone interact. energy: -0.732 local terms energy: -150.198298 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: -63.000 (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: 137 Temperature: 1.350000 Total energy: -475.219925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.219925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.219925 (E_RNA) where: Base-Base interactions energy: -239.838 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.505 local terms energy: -171.876777 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: -63.000 (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: 138 Temperature: 0.900000 Total energy: -868.534056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.534056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.734056 (E_RNA) where: Base-Base interactions energy: -550.939 where: short stacking energy: -209.127 Base-Backbone interact. energy: -0.997 local terms energy: -251.797612 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -66.680 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -800.452494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.452494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.452494 (E_RNA) where: Base-Base interactions energy: -508.437 where: short stacking energy: -224.030 Base-Backbone interact. energy: -0.069 local terms energy: -255.946378 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -61.550 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -818.937862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.937862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.537862 (E_RNA) where: Base-Base interactions energy: -528.322 where: short stacking energy: -211.997 Base-Backbone interact. energy: 1.384 local terms energy: -232.599961 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -55.059 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -718.694603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.694603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.894603 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -188.020 Base-Backbone interact. energy: -1.165 local terms energy: -213.174661 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -53.309 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: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -714.625858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.625858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.825858 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.024 local terms energy: -222.678866 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -52.979 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -684.933064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.933064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.133064 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -184.673 Base-Backbone interact. energy: -1.486 local terms energy: -218.842267 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -53.335 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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -574.694394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.894394 (E_RNA) where: Base-Base interactions energy: -323.568 where: short stacking energy: -132.254 Base-Backbone interact. energy: 2.311 local terms energy: -188.637662 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -30.408 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -486.833867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.833867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.033867 (E_RNA) where: Base-Base interactions energy: -245.491 where: short stacking energy: -105.614 Base-Backbone interact. energy: -1.566 local terms energy: -174.977029 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -12.258 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -459.037312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.037312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.237312 (E_RNA) where: Base-Base interactions energy: -241.493 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.714 local terms energy: -152.030285 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -20.784 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -419.891798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.891798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.691798 (E_RNA) where: Base-Base interactions energy: -202.781 where: short stacking energy: -99.249 Base-Backbone interact. energy: -0.821 local terms energy: -155.090365 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: -61.200 (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: 139 Temperature: 0.900000 Total energy: -865.921146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.921146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.921146 (E_RNA) where: Base-Base interactions energy: -549.067 where: short stacking energy: -220.616 Base-Backbone interact. energy: -1.113 local terms energy: -252.741808 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: -63.000 (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: 139 Temperature: 0.950000 Total energy: -828.508622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.508622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.508622 (E_RNA) where: Base-Base interactions energy: -528.581 where: short stacking energy: -215.170 Base-Backbone interact. energy: -0.829 local terms energy: -236.098749 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: -63.000 (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: 139 Temperature: 1.000000 Total energy: -793.450818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.450818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.250818 (E_RNA) where: Base-Base interactions energy: -520.189 where: short stacking energy: -225.763 Base-Backbone interact. energy: 0.182 local terms energy: -239.243718 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -66.413 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -717.407035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.407035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.607035 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -198.325 Base-Backbone interact. energy: -0.230 local terms energy: -209.341369 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -57.039 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: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -719.582087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.582087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.582087 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -182.725 Base-Backbone interact. energy: -1.518 local terms energy: -237.306839 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: -63.000 (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: 139 Temperature: 1.150000 Total energy: -696.329112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.329112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.529112 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -199.596 Base-Backbone interact. energy: -0.461 local terms energy: -197.226354 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -58.225 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -626.448809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.448809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.448809 (E_RNA) where: Base-Base interactions energy: -362.644 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.637 local terms energy: -200.167277 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: -63.000 (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: 139 Temperature: 1.250000 Total energy: -461.248850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.248850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.448850 (E_RNA) where: Base-Base interactions energy: -241.179 where: short stacking energy: -96.966 Base-Backbone interact. energy: -1.903 local terms energy: -153.366527 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -8.629 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -440.277890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.277890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.277890 (E_RNA) where: Base-Base interactions energy: -240.064 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.419 local terms energy: -136.795674 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -429.671292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.671292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.271292 (E_RNA) where: Base-Base interactions energy: -242.547 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.577 local terms energy: -127.147589 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -19.558 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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -859.581179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.581179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.781179 (E_RNA) where: Base-Base interactions energy: -540.630 where: short stacking energy: -204.262 Base-Backbone interact. energy: -0.716 local terms energy: -253.435303 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -69.938 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -841.487489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.487489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.687489 (E_RNA) where: Base-Base interactions energy: -532.255 where: short stacking energy: -215.770 Base-Backbone interact. energy: 1.361 local terms energy: -245.793326 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -64.114 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -796.251251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.251251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.051251 (E_RNA) where: Base-Base interactions energy: -509.143 where: short stacking energy: -217.278 Base-Backbone interact. energy: -0.607 local terms energy: -252.301967 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -71.211 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -721.053326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.053326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.253326 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -183.483 Base-Backbone interact. energy: 0.021 local terms energy: -236.711164 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -57.040 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -742.165147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.165147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.365147 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -209.753 Base-Backbone interact. energy: -0.144 local terms energy: -237.054842 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -63.058 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: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -677.769000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.769000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.969000 (E_RNA) where: Base-Base interactions energy: -374.689 where: short stacking energy: -172.564 Base-Backbone interact. energy: -1.467 local terms energy: -236.812719 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -53.153 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -623.027156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.027156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827156 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -144.918 Base-Backbone interact. energy: 1.458 local terms energy: -188.641248 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: -61.200 (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: 140 Temperature: 1.250000 Total energy: -472.763353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.763353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.963353 (E_RNA) where: Base-Base interactions energy: -243.781 where: short stacking energy: -96.003 Base-Backbone interact. energy: 1.746 local terms energy: -165.928616 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -21.453 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -450.354361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.354361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.354361 (E_RNA) where: Base-Base interactions energy: -226.108 where: short stacking energy: -107.515 Base-Backbone interact. energy: 0.680 local terms energy: -161.927130 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -440.426906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.426906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.226906 (E_RNA) where: Base-Base interactions energy: -230.191 where: short stacking energy: -98.531 Base-Backbone interact. energy: -0.050 local terms energy: -148.985909 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: -61.200 (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: 141 Temperature: 0.900000 Total energy: -866.029165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.029165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.029165 (E_RNA) where: Base-Base interactions energy: -547.343 where: short stacking energy: -203.352 Base-Backbone interact. energy: -1.827 local terms energy: -253.859704 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -67.550 Dist. restrs. and SS energy: -63.000 (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: 141 Temperature: 0.950000 Total energy: -843.921681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.921681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.721681 (E_RNA) where: Base-Base interactions energy: -531.230 where: short stacking energy: -215.277 Base-Backbone interact. energy: -1.199 local terms energy: -250.292027 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: -61.200 (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: 141 Temperature: 1.000000 Total energy: -820.781240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.781240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.781240 (E_RNA) where: Base-Base interactions energy: -523.180 where: short stacking energy: -229.228 Base-Backbone interact. energy: 0.224 local terms energy: -261.825395 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -80.116 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: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -738.308696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.308696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.508696 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -199.751 Base-Backbone interact. energy: -0.268 local terms energy: -238.766390 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -65.727 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -709.773440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.773440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.773440 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -184.269 Base-Backbone interact. energy: -0.026 local terms energy: -215.933083 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: -63.000 (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: 141 Temperature: 1.150000 Total energy: -679.602992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.602992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.602992 (E_RNA) where: Base-Base interactions energy: -399.294 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.635 local terms energy: -216.673964 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: -63.000 (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: 141 Temperature: 1.200000 Total energy: -628.396160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.396160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596160 (E_RNA) where: Base-Base interactions energy: -386.500 where: short stacking energy: -155.681 Base-Backbone interact. energy: 1.019 local terms energy: -187.115560 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -44.981 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -523.728234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.728234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.728234 (E_RNA) where: Base-Base interactions energy: -288.761 where: short stacking energy: -126.645 Base-Backbone interact. energy: 3.286 local terms energy: -175.253910 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: -63.000 (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: -444.561624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.561624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.561624 (E_RNA) where: Base-Base interactions energy: -227.334 where: short stacking energy: -98.900 Base-Backbone interact. energy: -0.649 local terms energy: -153.578714 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -421.868750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.868750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.468750 (E_RNA) where: Base-Base interactions energy: -219.312 where: short stacking energy: -87.855 Base-Backbone interact. energy: -0.677 local terms energy: -142.479140 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -8.888 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -866.064079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.064079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.264079 (E_RNA) where: Base-Base interactions energy: -546.197 where: short stacking energy: -212.404 Base-Backbone interact. energy: -0.689 local terms energy: -254.378201 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -66.141 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -836.229515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.229515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.429515 (E_RNA) where: Base-Base interactions energy: -528.015 where: short stacking energy: -219.100 Base-Backbone interact. energy: -2.968 local terms energy: -240.446623 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -62.658 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: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -824.413748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.413748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.213748 (E_RNA) where: Base-Base interactions energy: -539.780 where: short stacking energy: -251.543 Base-Backbone interact. energy: -1.998 local terms energy: -248.434861 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -79.090 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: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -729.758109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.758109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.558109 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -193.793 Base-Backbone interact. energy: -0.870 local terms energy: -228.536310 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -54.562 Dist. restrs. and SS energy: -61.200 (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: 142 Temperature: 1.100000 Total energy: -720.491543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.491543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.491543 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -187.571 Base-Backbone interact. energy: -0.082 local terms energy: -224.309908 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: -63.000 (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: 142 Temperature: 1.150000 Total energy: -678.512484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.512484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.512484 (E_RNA) where: Base-Base interactions energy: -392.366 where: short stacking energy: -181.097 Base-Backbone interact. energy: -0.345 local terms energy: -222.801302 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: -63.000 (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: 142 Temperature: 1.200000 Total energy: -653.769658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.769658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.969658 (E_RNA) where: Base-Base interactions energy: -385.355 where: short stacking energy: -161.042 Base-Backbone interact. energy: 0.543 local terms energy: -204.157672 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -47.769 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -511.261505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.261505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.461505 (E_RNA) where: Base-Base interactions energy: -274.838 where: short stacking energy: -124.360 Base-Backbone interact. energy: -0.172 local terms energy: -171.451179 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -14.123 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -467.908212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.908212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.108212 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -109.172 Base-Backbone interact. energy: -0.880 local terms energy: -163.530478 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -11.956 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: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -437.581967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.581967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.381967 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.407 local terms energy: -130.490424 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: -61.200 (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: 143 Temperature: 0.900000 Total energy: -861.668084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.668084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.868084 (E_RNA) where: Base-Base interactions energy: -534.484 where: short stacking energy: -206.995 Base-Backbone interact. energy: 0.080 local terms energy: -262.464292 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -66.069 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: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -821.421740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.421740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.421740 (E_RNA) where: Base-Base interactions energy: -516.573 where: short stacking energy: -221.077 Base-Backbone interact. energy: -0.291 local terms energy: -268.557687 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -79.183 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -834.068746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.068746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.068746 (E_RNA) where: Base-Base interactions energy: -525.014 where: short stacking energy: -219.758 Base-Backbone interact. energy: -0.449 local terms energy: -245.605203 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: -63.000 (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: 143 Temperature: 1.050000 Total energy: -778.517998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.517998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.717998 (E_RNA) where: Base-Base interactions energy: -462.698 where: short stacking energy: -221.497 Base-Backbone interact. energy: 2.321 local terms energy: -253.340560 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -59.137 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -70.236 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -723.995833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.995833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.995833 (E_RNA) where: Base-Base interactions energy: -440.297 where: short stacking energy: -205.603 Base-Backbone interact. energy: -1.864 local terms energy: -218.834996 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: -63.000 (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: 143 Temperature: 1.150000 Total energy: -668.876282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.876282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.876282 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.950 local terms energy: -207.524940 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: -63.000 (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: 143 Temperature: 1.200000 Total energy: -626.758584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.758584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558584 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -142.194 Base-Backbone interact. energy: -2.012 local terms energy: -193.128965 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: -61.200 (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: 143 Temperature: 1.250000 Total energy: -464.299704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.299704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.499704 (E_RNA) where: Base-Base interactions energy: -252.260 where: short stacking energy: -125.383 Base-Backbone interact. energy: 3.699 local terms energy: -150.938352 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -18.982 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -451.104473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.104473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.304473 (E_RNA) where: Base-Base interactions energy: -219.428 where: short stacking energy: -101.585 Base-Backbone interact. energy: -1.375 local terms energy: -165.500644 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -14.493 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -432.603667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.603667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.603667 (E_RNA) where: Base-Base interactions energy: -226.821 where: short stacking energy: -87.460 Base-Backbone interact. energy: 7.772 local terms energy: -150.554597 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: -63.000 (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: 144 Temperature: 0.900000 Total energy: -886.915556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.915556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.115556 (E_RNA) where: Base-Base interactions energy: -573.386 where: short stacking energy: -228.099 Base-Backbone interact. energy: 1.416 local terms energy: -250.145260 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -70.368 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -816.870143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.870143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.870143 (E_RNA) where: Base-Base interactions energy: -524.591 where: short stacking energy: -236.653 Base-Backbone interact. energy: -2.973 local terms energy: -253.306248 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -70.348 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -831.101948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.101948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.901948 (E_RNA) where: Base-Base interactions energy: -528.253 where: short stacking energy: -229.846 Base-Backbone interact. energy: -1.579 local terms energy: -240.069080 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: -61.200 (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: 144 Temperature: 1.050000 Total energy: -756.172054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.172054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.172054 (E_RNA) where: Base-Base interactions energy: -456.125 where: short stacking energy: -209.852 Base-Backbone interact. energy: -0.642 local terms energy: -236.405336 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: -63.000 (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: 144 Temperature: 1.100000 Total energy: -709.479625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.479625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.679625 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -190.327 Base-Backbone interact. energy: -1.940 local terms energy: -218.894445 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -55.737 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: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -656.496120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.496120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696120 (E_RNA) where: Base-Base interactions energy: -368.890 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.217 local terms energy: -222.589324 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -48.134 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: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -607.568951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.768951 (E_RNA) where: Base-Base interactions energy: -342.158 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.585 local terms energy: -200.025906 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -37.940 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: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -473.774006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.774006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.974006 (E_RNA) where: Base-Base interactions energy: -241.638 where: short stacking energy: -93.091 Base-Backbone interact. energy: -1.739 local terms energy: -165.596480 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -13.656 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -474.211477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.211477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.211477 (E_RNA) where: Base-Base interactions energy: -252.510 where: short stacking energy: -123.397 Base-Backbone interact. energy: 1.751 local terms energy: -160.451921 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: -63.000 (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: 144 Temperature: 1.350000 Total energy: -444.648700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.648700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.648700 (E_RNA) where: Base-Base interactions energy: -208.411 where: short stacking energy: -89.312 Base-Backbone interact. energy: -1.837 local terms energy: -171.400704 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: -63.000 (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: 145 Temperature: 0.900000 Total energy: -891.598256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.598256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.798256 (E_RNA) where: Base-Base interactions energy: -575.911 where: short stacking energy: -223.690 Base-Backbone interact. energy: -1.118 local terms energy: -249.769188 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -72.205 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: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -826.723953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.723953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.923953 (E_RNA) where: Base-Base interactions energy: -512.930 where: short stacking energy: -227.776 Base-Backbone interact. energy: -0.277 local terms energy: -248.716724 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -72.073 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -815.231929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.231929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.231929 (E_RNA) where: Base-Base interactions energy: -528.398 where: short stacking energy: -231.975 Base-Backbone interact. energy: -0.276 local terms energy: -250.558082 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -70.815 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -741.862819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.862819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.862819 (E_RNA) where: Base-Base interactions energy: -449.701 where: short stacking energy: -215.022 Base-Backbone interact. energy: -0.105 local terms energy: -229.057307 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: -63.000 (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: 145 Temperature: 1.100000 Total energy: -712.442047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.442047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.642047 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -183.652 Base-Backbone interact. energy: -1.457 local terms energy: -232.663010 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -54.722 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: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -674.522614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.522614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.522614 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -188.737 Base-Backbone interact. energy: -0.031 local terms energy: -209.674520 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: -63.000 (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: 145 Temperature: 1.200000 Total energy: -621.104088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.104088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104088 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -156.644 Base-Backbone interact. energy: 1.045 local terms energy: -178.773825 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: -63.000 (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: 145 Temperature: 1.250000 Total energy: -540.843573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.843573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043573 (E_RNA) where: Base-Base interactions energy: -300.659 where: short stacking energy: -140.093 Base-Backbone interact. energy: 0.807 local terms energy: -176.191003 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -24.244 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -454.661184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.661184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.461184 (E_RNA) where: Base-Base interactions energy: -236.619 where: short stacking energy: -111.598 Base-Backbone interact. energy: -1.127 local terms energy: -155.715382 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: -61.200 (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: 145 Temperature: 1.350000 Total energy: -433.691719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.691719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.891719 (E_RNA) where: Base-Base interactions energy: -201.173 where: short stacking energy: -87.670 Base-Backbone interact. energy: 2.566 local terms energy: -170.285208 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -17.621 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -889.925747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.925747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.125747 (E_RNA) where: Base-Base interactions energy: -576.077 where: short stacking energy: -221.874 Base-Backbone interact. energy: -1.207 local terms energy: -247.842427 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -71.690 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -843.928357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.928357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.128357 (E_RNA) where: Base-Base interactions energy: -542.324 where: short stacking energy: -217.610 Base-Backbone interact. energy: 2.391 local terms energy: -239.196077 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -71.099 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -821.472079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.472079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.272079 (E_RNA) where: Base-Base interactions energy: -536.737 where: short stacking energy: -230.899 Base-Backbone interact. energy: 0.122 local terms energy: -250.657858 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -75.482 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -721.238178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.238178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.438178 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -194.586 Base-Backbone interact. energy: -0.824 local terms energy: -237.075455 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -54.862 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -689.786203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.786203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.786203 (E_RNA) where: Base-Base interactions energy: -404.990 where: short stacking energy: -172.259 Base-Backbone interact. energy: -1.778 local terms energy: -220.018533 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: -63.000 (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: 146 Temperature: 1.150000 Total energy: -681.378659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.378659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.578659 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -174.674 Base-Backbone interact. energy: -0.206 local terms energy: -216.677396 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -51.537 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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -566.848185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.848185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.848185 (E_RNA) where: Base-Base interactions energy: -319.682 where: short stacking energy: -136.177 Base-Backbone interact. energy: -1.052 local terms energy: -183.113366 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: -63.000 (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: 146 Temperature: 1.250000 Total energy: -579.121363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.321363 (E_RNA) where: Base-Base interactions energy: -321.293 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.548 local terms energy: -192.480064 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -37.310 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -445.662806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.662806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.662806 (E_RNA) where: Base-Base interactions energy: -216.147 where: short stacking energy: -104.776 Base-Backbone interact. energy: 3.386 local terms energy: -169.902289 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -424.753427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.753427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.753427 (E_RNA) where: Base-Base interactions energy: -210.361 where: short stacking energy: -98.791 Base-Backbone interact. energy: -0.663 local terms energy: -150.729626 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: -63.000 (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: 147 Temperature: 0.900000 Total energy: -893.178473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.178473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.378473 (E_RNA) where: Base-Base interactions energy: -582.086 where: short stacking energy: -221.329 Base-Backbone interact. energy: -0.187 local terms energy: -246.105604 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -67.553 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -848.431290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.431290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.631290 (E_RNA) where: Base-Base interactions energy: -530.361 where: short stacking energy: -235.708 Base-Backbone interact. energy: -0.480 local terms energy: -252.790200 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -73.562 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -789.529450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.529450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.529450 (E_RNA) where: Base-Base interactions energy: -499.243 where: short stacking energy: -212.176 Base-Backbone interact. energy: -0.870 local terms energy: -253.416394 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -71.541 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -716.671315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.671315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.871315 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -196.351 Base-Backbone interact. energy: 1.726 local terms energy: -231.420144 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -57.542 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: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -651.355470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.355470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355470 (E_RNA) where: Base-Base interactions energy: -384.697 where: short stacking energy: -156.879 Base-Backbone interact. energy: -1.745 local terms energy: -201.912836 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: -63.000 (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: 147 Temperature: 1.150000 Total energy: -684.690095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.690095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.890095 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.430 local terms energy: -217.637336 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -56.102 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -577.323686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.323686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.123686 (E_RNA) where: Base-Base interactions energy: -315.749 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.157 local terms energy: -200.218161 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: -61.200 (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: 147 Temperature: 1.250000 Total energy: -551.694185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.894185 (E_RNA) where: Base-Base interactions energy: -303.058 where: short stacking energy: -127.189 Base-Backbone interact. energy: -1.002 local terms energy: -182.834035 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -35.218 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -495.988501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.988501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.988501 (E_RNA) where: Base-Base interactions energy: -247.882 where: short stacking energy: -107.984 Base-Backbone interact. energy: 1.883 local terms energy: -186.988547 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -428.925867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.925867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.925867 (E_RNA) where: Base-Base interactions energy: -213.700 where: short stacking energy: -102.299 Base-Backbone interact. energy: 0.464 local terms energy: -152.689010 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: -63.000 (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: 148 Temperature: 0.900000 Total energy: -882.626852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.626852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.626852 (E_RNA) where: Base-Base interactions energy: -561.572 where: short stacking energy: -198.851 Base-Backbone interact. energy: 0.225 local terms energy: -258.279734 where: bonds (distance) C4'-P energy: -51.175 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -63.261 Dist. restrs. and SS energy: -63.000 (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: 148 Temperature: 0.950000 Total energy: -862.695802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.695802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.895802 (E_RNA) where: Base-Base interactions energy: -543.185 where: short stacking energy: -214.931 Base-Backbone interact. energy: 0.795 local terms energy: -255.505640 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -70.468 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -794.712488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.712488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.712488 (E_RNA) where: Base-Base interactions energy: -506.921 where: short stacking energy: -213.002 Base-Backbone interact. energy: -1.689 local terms energy: -250.101975 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -72.659 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -731.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.971796 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -202.625 Base-Backbone interact. energy: 0.393 local terms energy: -249.073077 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -64.504 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -725.559074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.559074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.759074 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -189.245 Base-Backbone interact. energy: -0.112 local terms energy: -216.227149 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -53.679 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -630.754259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.754259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754259 (E_RNA) where: Base-Base interactions energy: -381.569 where: short stacking energy: -159.746 Base-Backbone interact. energy: 0.338 local terms energy: -186.523607 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: -63.000 (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: 148 Temperature: 1.200000 Total energy: -607.127393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.127393 (E_RNA) where: Base-Base interactions energy: -354.387 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.650 local terms energy: -189.090854 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: -63.000 (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: 148 Temperature: 1.250000 Total energy: -558.362382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.562382 (E_RNA) where: Base-Base interactions energy: -325.664 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.427 local terms energy: -176.471520 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -41.470 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: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -444.202219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.202219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.402219 (E_RNA) where: Base-Base interactions energy: -221.032 where: short stacking energy: -92.628 Base-Backbone interact. energy: 1.885 local terms energy: -160.254871 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -12.984 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -420.266141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.266141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.266141 (E_RNA) where: Base-Base interactions energy: -204.487 where: short stacking energy: -87.648 Base-Backbone interact. energy: -1.455 local terms energy: -151.323990 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: -63.000 (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: 149 Temperature: 0.900000 Total energy: -887.548333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.548333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.748333 (E_RNA) where: Base-Base interactions energy: -574.469 where: short stacking energy: -210.214 Base-Backbone interact. energy: -0.967 local terms energy: -247.312094 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -64.652 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -854.805792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.805792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.005792 (E_RNA) where: Base-Base interactions energy: -528.446 where: short stacking energy: -220.598 Base-Backbone interact. energy: -0.673 local terms energy: -260.886796 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -70.487 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: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -797.893863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.893863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.893863 (E_RNA) where: Base-Base interactions energy: -510.456 where: short stacking energy: -219.417 Base-Backbone interact. energy: -0.505 local terms energy: -250.932744 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -72.135 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -734.585177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.585177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.785177 (E_RNA) where: Base-Base interactions energy: -432.001 where: short stacking energy: -203.313 Base-Backbone interact. energy: -1.508 local terms energy: -236.275509 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -61.891 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -719.834411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.834411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.834411 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -176.761 Base-Backbone interact. energy: -1.452 local terms energy: -232.629510 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: -63.000 (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: 149 Temperature: 1.150000 Total energy: -628.005854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.005854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.205854 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -145.937 Base-Backbone interact. energy: -0.746 local terms energy: -199.265110 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -40.058 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -639.093950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.093950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293950 (E_RNA) where: Base-Base interactions energy: -385.656 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.857 local terms energy: -187.780816 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -40.744 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -586.967238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.167238 (E_RNA) where: Base-Base interactions energy: -331.489 where: short stacking energy: -152.920 Base-Backbone interact. energy: -2.463 local terms energy: -188.214783 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -36.771 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: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -446.226033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.226033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.826033 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -112.016 Base-Backbone interact. energy: 0.822 local terms energy: -151.141015 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -25.547 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -433.636779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.636779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.636779 (E_RNA) where: Base-Base interactions energy: -215.024 where: short stacking energy: -94.835 Base-Backbone interact. energy: -0.397 local terms energy: -155.216099 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: -63.000 (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: -861.391599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.391599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.591599 (E_RNA) where: Base-Base interactions energy: -539.052 where: short stacking energy: -222.152 Base-Backbone interact. energy: -1.516 local terms energy: -256.023527 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -62.987 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: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -865.887556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.887556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.087556 (E_RNA) where: Base-Base interactions energy: -560.571 where: short stacking energy: -224.223 Base-Backbone interact. energy: -1.341 local terms energy: -239.175734 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -71.224 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: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -787.078239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.078239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.878239 (E_RNA) where: Base-Base interactions energy: -498.536 where: short stacking energy: -216.752 Base-Backbone interact. energy: -0.272 local terms energy: -254.070310 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -68.305 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -728.834509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.834509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.034509 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -209.570 Base-Backbone interact. energy: -0.174 local terms energy: -232.355199 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -61.877 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -698.454426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.454426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.654426 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -183.342 Base-Backbone interact. energy: 0.376 local terms energy: -225.643234 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -48.490 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -635.570590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.570590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570590 (E_RNA) where: Base-Base interactions energy: -377.094 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.269 local terms energy: -195.207255 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: -63.000 (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: 150 Temperature: 1.200000 Total energy: -556.141448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341448 (E_RNA) where: Base-Base interactions energy: -296.546 where: short stacking energy: -121.246 Base-Backbone interact. energy: -0.777 local terms energy: -194.018415 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -27.167 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: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -589.981360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.981360 (E_RNA) where: Base-Base interactions energy: -341.529 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.506 local terms energy: -184.946946 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: -63.000 (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: 150 Temperature: 1.300000 Total energy: -449.984321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.984321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.784321 (E_RNA) where: Base-Base interactions energy: -231.035 where: short stacking energy: -105.797 Base-Backbone interact. energy: -0.433 local terms energy: -157.316277 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -437.471688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.471688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.471688 (E_RNA) where: Base-Base interactions energy: -215.957 where: short stacking energy: -94.731 Base-Backbone interact. energy: 4.778 local terms energy: -163.292266 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: -63.000 (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: -867.940717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.940717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.940717 (E_RNA) where: Base-Base interactions energy: -555.060 where: short stacking energy: -219.795 Base-Backbone interact. energy: -0.699 local terms energy: -249.181152 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -65.994 Dist. restrs. and SS energy: -63.000 (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: 151 Temperature: 0.950000 Total energy: -861.287315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.287315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.487315 (E_RNA) where: Base-Base interactions energy: -555.311 where: short stacking energy: -212.805 Base-Backbone interact. energy: -1.609 local terms energy: -239.567637 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -68.059 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -801.019717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.019717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.019717 (E_RNA) where: Base-Base interactions energy: -505.982 where: short stacking energy: -216.642 Base-Backbone interact. energy: 0.564 local terms energy: -259.601310 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -72.211 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -767.244076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.244076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.444076 (E_RNA) where: Base-Base interactions energy: -462.074 where: short stacking energy: -209.852 Base-Backbone interact. energy: -1.256 local terms energy: -239.113273 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -58.507 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -730.628103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.628103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.828103 (E_RNA) where: Base-Base interactions energy: -443.065 where: short stacking energy: -181.332 Base-Backbone interact. energy: -1.363 local terms energy: -221.399944 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -48.401 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: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -626.819117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.819117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.019117 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.490 local terms energy: -196.513423 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -33.304 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -574.527325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.527325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.727325 (E_RNA) where: Base-Base interactions energy: -315.358 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.241 local terms energy: -194.127851 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -32.703 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -611.134820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734820 (E_RNA) where: Base-Base interactions energy: -339.589 where: short stacking energy: -163.677 Base-Backbone interact. energy: 3.286 local terms energy: -215.431707 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -41.791 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -447.221203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.221203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.421203 (E_RNA) where: Base-Base interactions energy: -220.418 where: short stacking energy: -103.778 Base-Backbone interact. energy: 0.270 local terms energy: -162.272372 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -9.199 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -442.539123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.539123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.139123 (E_RNA) where: Base-Base interactions energy: -221.464 where: short stacking energy: -103.327 Base-Backbone interact. energy: 1.188 local terms energy: -162.863589 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -18.035 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: 152 Temperature: 0.900000 Total energy: -883.532497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.532497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.532497 (E_RNA) where: Base-Base interactions energy: -554.684 where: short stacking energy: -233.448 Base-Backbone interact. energy: -1.188 local terms energy: -264.660503 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: -63.000 (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: 152 Temperature: 0.950000 Total energy: -862.075470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.075470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.275470 (E_RNA) where: Base-Base interactions energy: -568.030 where: short stacking energy: -218.301 Base-Backbone interact. energy: -0.689 local terms energy: -228.556647 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -65.559 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -802.597487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.597487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.597487 (E_RNA) where: Base-Base interactions energy: -512.184 where: short stacking energy: -218.083 Base-Backbone interact. energy: 1.817 local terms energy: -256.230530 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -70.352 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -745.408632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.408632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.608632 (E_RNA) where: Base-Base interactions energy: -455.732 where: short stacking energy: -199.746 Base-Backbone interact. energy: -1.380 local terms energy: -223.496107 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -57.059 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -707.488095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.488095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.688095 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.580 local terms energy: -214.068647 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -48.580 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: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -656.705667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.705667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905667 (E_RNA) where: Base-Base interactions energy: -373.467 where: short stacking energy: -161.659 Base-Backbone interact. energy: 0.026 local terms energy: -218.464306 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -48.629 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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -591.466116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.466116 (E_RNA) where: Base-Base interactions energy: -343.033 where: short stacking energy: -156.707 Base-Backbone interact. energy: -2.111 local terms energy: -183.321917 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: -63.000 (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: 152 Temperature: 1.250000 Total energy: -592.881675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.881675 (E_RNA) where: Base-Base interactions energy: -336.139 where: short stacking energy: -144.050 Base-Backbone interact. energy: 2.415 local terms energy: -196.157799 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: -63.000 (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: 152 Temperature: 1.300000 Total energy: -453.040565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.040565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.240565 (E_RNA) where: Base-Base interactions energy: -228.010 where: short stacking energy: -102.458 Base-Backbone interact. energy: -0.648 local terms energy: -159.582132 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -13.087 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -426.431548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.431548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.631548 (E_RNA) where: Base-Base interactions energy: -207.837 where: short stacking energy: -81.115 Base-Backbone interact. energy: 1.526 local terms energy: -155.319761 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -7.095 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: 153 Temperature: 0.900000 Total energy: -875.568137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.568137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.568137 (E_RNA) where: Base-Base interactions energy: -552.033 where: short stacking energy: -233.296 Base-Backbone interact. energy: -2.125 local terms energy: -258.409978 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -71.614 Dist. restrs. and SS energy: -63.000 (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: -857.449638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.449638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.449638 (E_RNA) where: Base-Base interactions energy: -549.242 where: short stacking energy: -214.025 Base-Backbone interact. energy: 0.114 local terms energy: -245.321344 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: -63.000 (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: 153 Temperature: 1.000000 Total energy: -816.151235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.151235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.951235 (E_RNA) where: Base-Base interactions energy: -522.422 where: short stacking energy: -231.640 Base-Backbone interact. energy: -0.073 local terms energy: -259.455684 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -75.788 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -751.057032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.057032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.257032 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -202.834 Base-Backbone interact. energy: 0.922 local terms energy: -233.772194 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -58.109 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: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -726.101915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.101915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.301915 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -193.468 Base-Backbone interact. energy: 0.826 local terms energy: -220.433096 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -55.853 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -634.634802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.634802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834802 (E_RNA) where: Base-Base interactions energy: -381.962 where: short stacking energy: -165.213 Base-Backbone interact. energy: 0.015 local terms energy: -187.887817 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -38.039 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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -626.306453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.306453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106453 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -144.298 Base-Backbone interact. energy: 2.092 local terms energy: -199.449061 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: -61.200 (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: 153 Temperature: 1.250000 Total energy: -553.542259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.542259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.742259 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.629 local terms energy: -179.912939 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -30.643 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -442.144754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.144754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.144754 (E_RNA) where: Base-Base interactions energy: -204.358 where: short stacking energy: -99.088 Base-Backbone interact. energy: -0.767 local terms energy: -174.020602 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -452.934585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.934585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.134585 (E_RNA) where: Base-Base interactions energy: -223.266 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.239 local terms energy: -164.628872 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -16.800 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -885.659354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.659354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.859354 (E_RNA) where: Base-Base interactions energy: -563.946 where: short stacking energy: -216.496 Base-Backbone interact. energy: -2.009 local terms energy: -254.904597 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -67.047 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: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -848.353417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.353417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.553417 (E_RNA) where: Base-Base interactions energy: -523.312 where: short stacking energy: -213.004 Base-Backbone interact. energy: 0.067 local terms energy: -260.308459 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -68.898 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: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -805.184345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.184345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.184345 (E_RNA) where: Base-Base interactions energy: -519.245 where: short stacking energy: -228.168 Base-Backbone interact. energy: -1.789 local terms energy: -248.150031 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -72.596 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: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -764.634886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.634886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.834886 (E_RNA) where: Base-Base interactions energy: -442.830 where: short stacking energy: -211.011 Base-Backbone interact. energy: -0.511 local terms energy: -256.493232 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -66.834 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -681.814841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.814841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.814841 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -169.554 Base-Backbone interact. energy: -1.628 local terms energy: -219.145441 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: -63.000 (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: 154 Temperature: 1.150000 Total energy: -614.027335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.027335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.227335 (E_RNA) where: Base-Base interactions energy: -364.402 where: short stacking energy: -164.157 Base-Backbone interact. energy: 3.576 local terms energy: -188.401448 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -45.320 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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -593.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.775077 (E_RNA) where: Base-Base interactions energy: -340.564 where: short stacking energy: -136.670 Base-Backbone interact. energy: 1.159 local terms energy: -191.370273 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: -63.000 (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: 154 Temperature: 1.250000 Total energy: -611.969176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.969176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.769176 (E_RNA) where: Base-Base interactions energy: -357.470 where: short stacking energy: -151.284 Base-Backbone interact. energy: -1.008 local terms energy: -192.291049 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: -61.200 (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: 154 Temperature: 1.300000 Total energy: -462.240032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.240032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.240032 (E_RNA) where: Base-Base interactions energy: -220.462 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.582 local terms energy: -178.196045 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -432.280960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.280960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.080960 (E_RNA) where: Base-Base interactions energy: -215.061 where: short stacking energy: -77.326 Base-Backbone interact. energy: -1.796 local terms energy: -154.224055 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: -61.200 (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: 155 Temperature: 0.900000 Total energy: -878.488941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.488941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.688941 (E_RNA) where: Base-Base interactions energy: -556.318 where: short stacking energy: -217.957 Base-Backbone interact. energy: -0.723 local terms energy: -256.647810 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -71.074 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: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -864.902073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.902073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.902073 (E_RNA) where: Base-Base interactions energy: -545.986 where: short stacking energy: -212.941 Base-Backbone interact. energy: -1.956 local terms energy: -253.960403 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -68.256 Dist. restrs. and SS energy: -63.000 (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: 155 Temperature: 1.000000 Total energy: -810.017102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.017102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.817102 (E_RNA) where: Base-Base interactions energy: -528.625 where: short stacking energy: -224.485 Base-Backbone interact. energy: -0.621 local terms energy: -246.571636 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -76.223 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -760.417198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.417198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.417198 (E_RNA) where: Base-Base interactions energy: -448.539 where: short stacking energy: -212.094 Base-Backbone interact. energy: -0.241 local terms energy: -248.637615 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: -63.000 (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: 155 Temperature: 1.100000 Total energy: -704.992875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.992875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.992875 (E_RNA) where: Base-Base interactions energy: -424.027 where: short stacking energy: -195.582 Base-Backbone interact. energy: -0.351 local terms energy: -217.614873 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: -63.000 (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: 155 Temperature: 1.150000 Total energy: -639.753527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.753527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953527 (E_RNA) where: Base-Base interactions energy: -353.343 where: short stacking energy: -157.096 Base-Backbone interact. energy: -1.331 local terms energy: -220.279149 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -39.453 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -619.083049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.083049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283049 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -143.620 Base-Backbone interact. energy: -1.733 local terms energy: -191.221424 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -36.861 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -592.178151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.178151 (E_RNA) where: Base-Base interactions energy: -348.733 where: short stacking energy: -144.417 Base-Backbone interact. energy: 1.199 local terms energy: -181.644921 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: -63.000 (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: 155 Temperature: 1.300000 Total energy: -498.619799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.619799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.619799 (E_RNA) where: Base-Base interactions energy: -255.288 where: short stacking energy: -130.649 Base-Backbone interact. energy: -0.482 local terms energy: -179.850420 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -431.716888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.716888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.716888 (E_RNA) where: Base-Base interactions energy: -218.719 where: short stacking energy: -88.359 Base-Backbone interact. energy: 3.330 local terms energy: -153.327365 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: -63.000 (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: 156 Temperature: 0.900000 Total energy: -865.727533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.727533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.927533 (E_RNA) where: Base-Base interactions energy: -550.209 where: short stacking energy: -232.435 Base-Backbone interact. energy: -1.661 local terms energy: -249.057789 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -68.150 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -852.027058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.027058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.627058 (E_RNA) where: Base-Base interactions energy: -544.187 where: short stacking energy: -209.221 Base-Backbone interact. energy: -0.693 local terms energy: -247.746342 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -66.868 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: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -796.295709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.295709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.295709 (E_RNA) where: Base-Base interactions energy: -514.097 where: short stacking energy: -215.781 Base-Backbone interact. energy: -1.578 local terms energy: -244.620259 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -65.644 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: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -751.758660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.758660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.958660 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -206.829 Base-Backbone interact. energy: -0.108 local terms energy: -233.366123 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -76.219 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: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -693.415469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.415469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.615469 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -172.542 Base-Backbone interact. energy: -1.048 local terms energy: -198.243699 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -36.000 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: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -703.912954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.912954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.712954 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -182.870 Base-Backbone interact. energy: -0.475 local terms energy: -216.295924 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: -61.200 (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: 156 Temperature: 1.200000 Total energy: -585.860075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.060075 (E_RNA) where: Base-Base interactions energy: -337.076 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.951 local terms energy: -183.033472 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -27.887 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: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -567.371597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.371597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.571597 (E_RNA) where: Base-Base interactions energy: -331.238 where: short stacking energy: -135.836 Base-Backbone interact. energy: -2.342 local terms energy: -168.990958 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -27.716 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: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -467.444150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.444150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.444150 (E_RNA) where: Base-Base interactions energy: -247.776 where: short stacking energy: -109.390 Base-Backbone interact. energy: -0.376 local terms energy: -156.292509 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -421.536441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.536441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.136441 (E_RNA) where: Base-Base interactions energy: -208.022 where: short stacking energy: -95.544 Base-Backbone interact. energy: 0.260 local terms energy: -154.375400 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -14.282 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: 157 Temperature: 0.900000 Total energy: -852.140739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.140739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.140739 (E_RNA) where: Base-Base interactions energy: -530.169 where: short stacking energy: -221.029 Base-Backbone interact. energy: -3.236 local terms energy: -255.735563 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: -63.000 (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: 157 Temperature: 0.950000 Total energy: -832.411104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.411104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.411104 (E_RNA) where: Base-Base interactions energy: -518.934 where: short stacking energy: -208.020 Base-Backbone interact. energy: 0.855 local terms energy: -251.332624 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: -63.000 (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: 157 Temperature: 1.000000 Total energy: -829.518291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.518291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.518291 (E_RNA) where: Base-Base interactions energy: -538.756 where: short stacking energy: -245.209 Base-Backbone interact. energy: -0.359 local terms energy: -254.402719 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -78.580 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: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -752.032635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.032635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.232635 (E_RNA) where: Base-Base interactions energy: -461.927 where: short stacking energy: -213.768 Base-Backbone interact. energy: -0.564 local terms energy: -224.740874 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -59.667 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -700.936928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.936928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.936928 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -183.852 Base-Backbone interact. energy: 3.780 local terms energy: -214.777690 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: -63.000 (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: 157 Temperature: 1.150000 Total energy: -632.161772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.161772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361772 (E_RNA) where: Base-Base interactions energy: -363.634 where: short stacking energy: -156.276 Base-Backbone interact. energy: 0.177 local terms energy: -203.905145 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -48.458 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: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -633.039037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.039037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039037 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -151.663 Base-Backbone interact. energy: 5.189 local terms energy: -199.751686 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: -63.000 (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: 157 Temperature: 1.250000 Total energy: -563.718110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.518110 (E_RNA) where: Base-Base interactions energy: -316.797 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.917 local terms energy: -184.803843 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: -61.200 (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: 157 Temperature: 1.300000 Total energy: -441.438635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.438635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.438635 (E_RNA) where: Base-Base interactions energy: -212.485 where: short stacking energy: -90.548 Base-Backbone interact. energy: -1.716 local terms energy: -164.238109 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -443.751605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.751605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.751605 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.504 local terms energy: -166.909120 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: -63.000 (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: 158 Temperature: 0.900000 Total energy: -880.927337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.927337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.127337 (E_RNA) where: Base-Base interactions energy: -565.587 where: short stacking energy: -224.188 Base-Backbone interact. energy: -1.683 local terms energy: -248.857459 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -69.190 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -820.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.409081 (E_RNA) where: Base-Base interactions energy: -530.484 where: short stacking energy: -204.717 Base-Backbone interact. energy: -0.493 local terms energy: -224.432176 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -63.176 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: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -814.422336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.422336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.422336 (E_RNA) where: Base-Base interactions energy: -516.679 where: short stacking energy: -236.989 Base-Backbone interact. energy: -0.843 local terms energy: -260.900579 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -77.034 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -775.880296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.880296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.080296 (E_RNA) where: Base-Base interactions energy: -466.234 where: short stacking energy: -211.817 Base-Backbone interact. energy: 0.563 local terms energy: -245.409012 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -69.156 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -710.391501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.391501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.591501 (E_RNA) where: Base-Base interactions energy: -441.698 where: short stacking energy: -180.557 Base-Backbone interact. energy: -1.033 local terms energy: -202.860424 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -54.347 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: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -667.071048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.071048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271048 (E_RNA) where: Base-Base interactions energy: -393.590 where: short stacking energy: -188.899 Base-Backbone interact. energy: 1.035 local terms energy: -209.716151 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -50.298 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: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -646.073953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.073953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073953 (E_RNA) where: Base-Base interactions energy: -393.060 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.230 local terms energy: -189.784364 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -63.000 (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: 158 Temperature: 1.250000 Total energy: -547.917608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.917608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.117608 (E_RNA) where: Base-Base interactions energy: -317.850 where: short stacking energy: -140.689 Base-Backbone interact. energy: 2.987 local terms energy: -168.255214 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -25.794 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -467.042437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.042437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.042437 (E_RNA) where: Base-Base interactions energy: -232.544 where: short stacking energy: -95.759 Base-Backbone interact. energy: 4.439 local terms energy: -175.936999 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: -63.000 (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: 158 Temperature: 1.350000 Total energy: -443.558418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.558418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.358418 (E_RNA) where: Base-Base interactions energy: -222.419 where: short stacking energy: -102.406 Base-Backbone interact. energy: -1.374 local terms energy: -158.565355 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: -61.200 (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: 159 Temperature: 0.900000 Total energy: -854.157642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.157642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.157642 (E_RNA) where: Base-Base interactions energy: -540.396 where: short stacking energy: -217.301 Base-Backbone interact. energy: -1.691 local terms energy: -249.070539 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: -63.000 (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: 159 Temperature: 0.950000 Total energy: -832.640261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.640261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.640261 (E_RNA) where: Base-Base interactions energy: -532.550 where: short stacking energy: -236.260 Base-Backbone interact. energy: -0.638 local terms energy: -263.451857 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -74.960 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: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -803.688890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.688890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.888890 (E_RNA) where: Base-Base interactions energy: -501.478 where: short stacking energy: -204.259 Base-Backbone interact. energy: -1.374 local terms energy: -236.036970 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -64.344 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: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -731.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.931565 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -198.049 Base-Backbone interact. energy: -0.392 local terms energy: -227.112987 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: -63.000 (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: 159 Temperature: 1.100000 Total energy: -715.728578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.728578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.928578 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -182.981 Base-Backbone interact. energy: -0.370 local terms energy: -222.456181 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -56.310 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -648.601929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.601929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601929 (E_RNA) where: Base-Base interactions energy: -369.738 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.641 local terms energy: -215.222545 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: -63.000 (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: 159 Temperature: 1.200000 Total energy: -641.320690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.320690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.520690 (E_RNA) where: Base-Base interactions energy: -367.075 where: short stacking energy: -167.390 Base-Backbone interact. energy: 0.433 local terms energy: -209.878542 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -46.306 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -544.130158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.130158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.130158 (E_RNA) where: Base-Base interactions energy: -295.293 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.587 local terms energy: -185.250155 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -452.541729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.541729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.341729 (E_RNA) where: Base-Base interactions energy: -242.877 where: short stacking energy: -105.251 Base-Backbone interact. energy: -0.575 local terms energy: -147.889553 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: -61.200 (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: 159 Temperature: 1.350000 Total energy: -433.063886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.063886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.863886 (E_RNA) where: Base-Base interactions energy: -210.472 where: short stacking energy: -99.888 Base-Backbone interact. energy: 3.027 local terms energy: -164.419041 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: -61.200 (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: 160 Temperature: 0.900000 Total energy: -847.486656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.486656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.486656 (E_RNA) where: Base-Base interactions energy: -536.879 where: short stacking energy: -238.049 Base-Backbone interact. energy: -0.180 local terms energy: -274.428373 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -76.349 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: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -850.824432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.824432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.824432 (E_RNA) where: Base-Base interactions energy: -533.520 where: short stacking energy: -219.110 Base-Backbone interact. energy: -1.595 local terms energy: -252.709472 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -71.658 Dist. restrs. and SS energy: -63.000 (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: 160 Temperature: 1.000000 Total energy: -814.574778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.574778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.574778 (E_RNA) where: Base-Base interactions energy: -513.794 where: short stacking energy: -203.172 Base-Backbone interact. energy: -0.704 local terms energy: -237.077038 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: -63.000 (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: 160 Temperature: 1.050000 Total energy: -744.315242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.315242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.315242 (E_RNA) where: Base-Base interactions energy: -454.152 where: short stacking energy: -212.820 Base-Backbone interact. energy: -0.694 local terms energy: -226.469141 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: -63.000 (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: 160 Temperature: 1.100000 Total energy: -744.724809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.724809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.924809 (E_RNA) where: Base-Base interactions energy: -456.919 where: short stacking energy: -197.006 Base-Backbone interact. energy: -0.216 local terms energy: -222.789477 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -54.600 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -653.693125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.693125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.493125 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -173.048 Base-Backbone interact. energy: -1.254 local terms energy: -207.503660 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: -61.200 (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: 160 Temperature: 1.200000 Total energy: -634.805220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.805220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605220 (E_RNA) where: Base-Base interactions energy: -365.946 where: short stacking energy: -171.568 Base-Backbone interact. energy: 0.171 local terms energy: -207.830245 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: -61.200 (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: 160 Temperature: 1.250000 Total energy: -585.905443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.505443 (E_RNA) where: Base-Base interactions energy: -335.650 where: short stacking energy: -142.600 Base-Backbone interact. energy: 1.040 local terms energy: -191.895561 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -32.041 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -446.361496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.361496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.561496 (E_RNA) where: Base-Base interactions energy: -234.187 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.229 local terms energy: -147.146013 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -13.765 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: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -439.598987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.598987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.798987 (E_RNA) where: Base-Base interactions energy: -219.912 where: short stacking energy: -102.359 Base-Backbone interact. energy: -1.433 local terms energy: -153.454532 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -17.695 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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -847.898711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.898711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.898711 (E_RNA) where: Base-Base interactions energy: -548.845 where: short stacking energy: -229.075 Base-Backbone interact. energy: -1.310 local terms energy: -261.744322 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -73.454 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: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -842.574194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.574194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.574194 (E_RNA) where: Base-Base interactions energy: -544.302 where: short stacking energy: -225.534 Base-Backbone interact. energy: -1.227 local terms energy: -234.044808 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: -63.000 (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: 161 Temperature: 1.000000 Total energy: -812.270469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.270469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.270469 (E_RNA) where: Base-Base interactions energy: -496.965 where: short stacking energy: -206.943 Base-Backbone interact. energy: -0.973 local terms energy: -251.332878 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: -63.000 (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: 161 Temperature: 1.050000 Total energy: -763.016762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.016762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.216762 (E_RNA) where: Base-Base interactions energy: -467.175 where: short stacking energy: -203.192 Base-Backbone interact. energy: -0.654 local terms energy: -230.387671 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -58.281 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -719.152455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.152455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.152455 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -190.481 Base-Backbone interact. energy: -0.215 local terms energy: -228.575654 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: -63.000 (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: 161 Temperature: 1.150000 Total energy: -642.149846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.149846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349846 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -165.298 Base-Backbone interact. energy: 1.046 local terms energy: -200.376644 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -50.544 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -596.901995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.101995 (E_RNA) where: Base-Base interactions energy: -337.786 where: short stacking energy: -152.651 Base-Backbone interact. energy: -1.289 local terms energy: -193.026377 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -32.497 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -547.283234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.483234 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -129.064 Base-Backbone interact. energy: 0.015 local terms energy: -158.051441 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -23.708 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -455.122393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.122393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.322393 (E_RNA) where: Base-Base interactions energy: -224.023 where: short stacking energy: -93.314 Base-Backbone interact. energy: -0.657 local terms energy: -165.642101 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -16.139 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: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -421.479442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.479442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.479442 (E_RNA) where: Base-Base interactions energy: -209.961 where: short stacking energy: -95.097 Base-Backbone interact. energy: 0.659 local terms energy: -149.177188 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: -63.000 (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: 162 Temperature: 0.900000 Total energy: -847.437683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.437683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.437683 (E_RNA) where: Base-Base interactions energy: -522.408 where: short stacking energy: -228.744 Base-Backbone interact. energy: -0.960 local terms energy: -261.069642 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -70.250 Dist. restrs. and SS energy: -63.000 (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: 162 Temperature: 0.950000 Total energy: -840.671987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.671987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.671987 (E_RNA) where: Base-Base interactions energy: -535.414 where: short stacking energy: -218.254 Base-Backbone interact. energy: -1.211 local terms energy: -268.047353 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -77.696 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: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -829.465083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.465083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.665083 (E_RNA) where: Base-Base interactions energy: -533.391 where: short stacking energy: -204.851 Base-Backbone interact. energy: -0.218 local terms energy: -231.056892 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -63.067 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -761.127694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.127694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.327694 (E_RNA) where: Base-Base interactions energy: -472.668 where: short stacking energy: -206.057 Base-Backbone interact. energy: -0.296 local terms energy: -223.363866 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -56.653 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: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -724.307956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.307956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.907956 (E_RNA) where: Base-Base interactions energy: -443.999 where: short stacking energy: -192.553 Base-Backbone interact. energy: -0.135 local terms energy: -220.774424 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -54.993 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: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -659.093551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.093551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.293551 (E_RNA) where: Base-Base interactions energy: -383.887 where: short stacking energy: -161.917 Base-Backbone interact. energy: -1.439 local terms energy: -208.967521 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -45.095 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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -553.733037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.733037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.933037 (E_RNA) where: Base-Base interactions energy: -302.071 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.949 local terms energy: -185.912920 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -33.705 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -547.203252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.203252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.203252 (E_RNA) where: Base-Base interactions energy: -289.579 where: short stacking energy: -133.031 Base-Backbone interact. energy: 0.558 local terms energy: -195.182372 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -434.199069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.199069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.999069 (E_RNA) where: Base-Base interactions energy: -213.934 where: short stacking energy: -104.988 Base-Backbone interact. energy: -0.155 local terms energy: -158.910101 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: -61.200 (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: 162 Temperature: 1.350000 Total energy: -415.912866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.912866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.112866 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -86.429 Base-Backbone interact. energy: 2.030 local terms energy: -148.540890 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -11.640 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: 163 Temperature: 0.900000 Total energy: -866.094744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.094744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.294744 (E_RNA) where: Base-Base interactions energy: -540.131 where: short stacking energy: -232.050 Base-Backbone interact. energy: -1.581 local terms energy: -259.583275 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -73.928 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -864.059138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.059138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.059138 (E_RNA) where: Base-Base interactions energy: -554.658 where: short stacking energy: -241.268 Base-Backbone interact. energy: -1.810 local terms energy: -271.590790 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -76.138 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: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -836.759258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.759258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.959258 (E_RNA) where: Base-Base interactions energy: -522.851 where: short stacking energy: -215.878 Base-Backbone interact. energy: 0.064 local terms energy: -249.173110 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -64.753 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: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -740.595143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.595143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.795143 (E_RNA) where: Base-Base interactions energy: -457.997 where: short stacking energy: -181.556 Base-Backbone interact. energy: -3.061 local terms energy: -214.737183 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -50.024 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -718.728892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.728892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.928892 (E_RNA) where: Base-Base interactions energy: -432.925 where: short stacking energy: -193.791 Base-Backbone interact. energy: -0.729 local terms energy: -220.274816 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -64.062 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -634.503448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.503448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.703448 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.806 local terms energy: -200.112079 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -42.098 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -593.637459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.637459 (E_RNA) where: Base-Base interactions energy: -360.309 where: short stacking energy: -145.112 Base-Backbone interact. energy: 0.252 local terms energy: -170.579933 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: -63.000 (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: 163 Temperature: 1.250000 Total energy: -599.443116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443116 (E_RNA) where: Base-Base interactions energy: -345.698 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.607 local terms energy: -190.137731 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -478.955362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.955362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.955362 (E_RNA) where: Base-Base interactions energy: -264.915 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.318 local terms energy: -150.722473 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: -63.000 (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: 163 Temperature: 1.350000 Total energy: -437.040045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.040045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.040045 (E_RNA) where: Base-Base interactions energy: -226.597 where: short stacking energy: -102.475 Base-Backbone interact. energy: 1.405 local terms energy: -148.847844 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: -63.000 (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: 164 Temperature: 0.900000 Total energy: -872.096956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.096956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.296956 (E_RNA) where: Base-Base interactions energy: -555.524 where: short stacking energy: -225.275 Base-Backbone interact. energy: -1.553 local terms energy: -250.219476 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -72.564 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -841.960609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.960609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.960609 (E_RNA) where: Base-Base interactions energy: -557.800 where: short stacking energy: -238.027 Base-Backbone interact. energy: -0.411 local terms energy: -247.749976 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -75.554 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: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -803.832390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.832390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.032390 (E_RNA) where: Base-Base interactions energy: -495.712 where: short stacking energy: -203.995 Base-Backbone interact. energy: -0.045 local terms energy: -243.275476 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -65.128 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: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -750.517227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.517227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.717227 (E_RNA) where: Base-Base interactions energy: -447.861 where: short stacking energy: -200.378 Base-Backbone interact. energy: -0.559 local terms energy: -237.297571 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -52.855 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -703.610829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.410829 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -197.689 Base-Backbone interact. energy: 0.193 local terms energy: -228.430699 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: -61.200 (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: 164 Temperature: 1.150000 Total energy: -628.002079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.002079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.202079 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -169.388 Base-Backbone interact. energy: 0.376 local terms energy: -197.914320 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -49.308 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -612.427973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.427973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427973 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -151.856 Base-Backbone interact. energy: 5.837 local terms energy: -196.603454 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: -63.000 (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: 164 Temperature: 1.250000 Total energy: -570.509549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.509549 (E_RNA) where: Base-Base interactions energy: -334.412 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.594 local terms energy: -172.504088 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -476.135786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.135786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.935786 (E_RNA) where: Base-Base interactions energy: -251.952 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.792 local terms energy: -162.191538 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: -61.200 (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: 164 Temperature: 1.350000 Total energy: -433.955868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.955868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.555868 (E_RNA) where: Base-Base interactions energy: -212.076 where: short stacking energy: -90.359 Base-Backbone interact. energy: 4.899 local terms energy: -167.377964 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -10.370 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: 165 Temperature: 0.900000 Total energy: -879.375824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.375824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.575824 (E_RNA) where: Base-Base interactions energy: -549.238 where: short stacking energy: -230.954 Base-Backbone interact. energy: -2.534 local terms energy: -262.803301 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -76.609 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -854.536703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.536703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.336703 (E_RNA) where: Base-Base interactions energy: -555.972 where: short stacking energy: -241.023 Base-Backbone interact. energy: -1.634 local terms energy: -262.730300 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -81.278 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -809.223881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.223881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.223881 (E_RNA) where: Base-Base interactions energy: -520.072 where: short stacking energy: -205.135 Base-Backbone interact. energy: -0.431 local terms energy: -225.721403 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: -63.000 (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: 165 Temperature: 1.050000 Total energy: -734.128527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.128527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.328527 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -190.454 Base-Backbone interact. energy: -0.593 local terms energy: -239.853818 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -66.171 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -687.364234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.364234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.564234 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -184.994 Base-Backbone interact. energy: -0.583 local terms energy: -218.544584 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -55.549 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: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -645.454348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.454348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654348 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.462 local terms energy: -210.240997 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -43.284 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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -590.606865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.606865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.606865 (E_RNA) where: Base-Base interactions energy: -334.101 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.947 local terms energy: -192.559031 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: -63.000 (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: 165 Temperature: 1.250000 Total energy: -556.075200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.075200 (E_RNA) where: Base-Base interactions energy: -315.022 where: short stacking energy: -116.741 Base-Backbone interact. energy: -2.374 local terms energy: -175.678997 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -444.626445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.626445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.626445 (E_RNA) where: Base-Base interactions energy: -226.413 where: short stacking energy: -96.605 Base-Backbone interact. energy: 3.369 local terms energy: -158.582966 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: -63.000 (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: 165 Temperature: 1.350000 Total energy: -429.813176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.813176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.013176 (E_RNA) where: Base-Base interactions energy: -198.084 where: short stacking energy: -82.941 Base-Backbone interact. energy: 1.113 local terms energy: -168.042478 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -14.059 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: 166 Temperature: 0.900000 Total energy: -851.789959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.789959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.989959 (E_RNA) where: Base-Base interactions energy: -523.253 where: short stacking energy: -223.593 Base-Backbone interact. energy: 1.231 local terms energy: -264.967709 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -73.238 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -834.667612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.667612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.667612 (E_RNA) where: Base-Base interactions energy: -540.267 where: short stacking energy: -236.218 Base-Backbone interact. energy: -0.487 local terms energy: -257.912966 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -74.826 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: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -810.767731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.767731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.967731 (E_RNA) where: Base-Base interactions energy: -529.425 where: short stacking energy: -208.509 Base-Backbone interact. energy: 1.094 local terms energy: -217.636508 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -59.755 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: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -711.846763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.846763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.046763 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -190.113 Base-Backbone interact. energy: 0.567 local terms energy: -237.738460 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -59.936 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -675.367615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.367615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.567615 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.221 local terms energy: -218.583774 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -46.917 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: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -659.507044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.507044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707044 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.570 local terms energy: -207.430920 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -39.883 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -620.364210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.364210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564210 (E_RNA) where: Base-Base interactions energy: -359.951 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.500 local terms energy: -195.112950 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -41.309 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -606.283766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.283766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883766 (E_RNA) where: Base-Base interactions energy: -346.750 where: short stacking energy: -143.480 Base-Backbone interact. energy: -1.168 local terms energy: -198.966281 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -45.219 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -452.863113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.863113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.863113 (E_RNA) where: Base-Base interactions energy: -215.121 where: short stacking energy: -96.580 Base-Backbone interact. energy: -0.459 local terms energy: -174.283273 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -449.197983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.197983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.997983 (E_RNA) where: Base-Base interactions energy: -232.856 where: short stacking energy: -119.711 Base-Backbone interact. energy: -0.506 local terms energy: -154.636193 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: -61.200 (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: 167 Temperature: 0.900000 Total energy: -859.359319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.359319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.559319 (E_RNA) where: Base-Base interactions energy: -533.419 where: short stacking energy: -226.135 Base-Backbone interact. energy: -2.234 local terms energy: -258.906101 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -71.610 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: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -848.502215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.502215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.302215 (E_RNA) where: Base-Base interactions energy: -552.856 where: short stacking energy: -256.967 Base-Backbone interact. energy: 1.920 local terms energy: -263.366167 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -79.723 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: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -795.551867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.551867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.751867 (E_RNA) where: Base-Base interactions energy: -506.120 where: short stacking energy: -201.543 Base-Backbone interact. energy: -1.558 local terms energy: -223.074082 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -54.280 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -736.467613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.467613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.667613 (E_RNA) where: Base-Base interactions energy: -436.416 where: short stacking energy: -194.022 Base-Backbone interact. energy: -2.724 local terms energy: -232.527856 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -56.748 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -662.559382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.559382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759382 (E_RNA) where: Base-Base interactions energy: -382.599 where: short stacking energy: -167.943 Base-Backbone interact. energy: 1.031 local terms energy: -216.191230 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -42.337 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -675.950215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.950215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.150215 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -185.441 Base-Backbone interact. energy: -0.075 local terms energy: -224.703831 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -56.081 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -616.366425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.366425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.966425 (E_RNA) where: Base-Base interactions energy: -350.670 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.307 local terms energy: -205.989085 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -43.199 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -572.126250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.126250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.326250 (E_RNA) where: Base-Base interactions energy: -329.050 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.182 local terms energy: -178.094099 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -35.260 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -451.781917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.781917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.581917 (E_RNA) where: Base-Base interactions energy: -226.530 where: short stacking energy: -107.477 Base-Backbone interact. energy: -1.190 local terms energy: -162.862038 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -445.716854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.716854 (E_RNA) where: Base-Base interactions energy: -225.592 where: short stacking energy: -100.034 Base-Backbone interact. energy: 1.366 local terms energy: -158.490547 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: -63.000 (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: 168 Temperature: 0.900000 Total energy: -857.386035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.386035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.586035 (E_RNA) where: Base-Base interactions energy: -529.939 where: short stacking energy: -220.879 Base-Backbone interact. energy: -0.679 local terms energy: -261.968145 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -67.468 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: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -823.609450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.609450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.609450 (E_RNA) where: Base-Base interactions energy: -531.877 where: short stacking energy: -221.254 Base-Backbone interact. energy: -1.065 local terms energy: -254.666703 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -71.451 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: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -809.066199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.066199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.266199 (E_RNA) where: Base-Base interactions energy: -507.699 where: short stacking energy: -198.443 Base-Backbone interact. energy: -1.091 local terms energy: -235.476222 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -58.259 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -755.766458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.766458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.966458 (E_RNA) where: Base-Base interactions energy: -460.279 where: short stacking energy: -200.061 Base-Backbone interact. energy: -0.233 local terms energy: -230.454973 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -70.228 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: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -714.740001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.740001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.940001 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -182.624 Base-Backbone interact. energy: -0.857 local terms energy: -221.175793 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -53.958 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -672.325765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.325765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.325765 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -172.295 Base-Backbone interact. energy: 1.170 local terms energy: -203.894156 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: -63.000 (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: 168 Temperature: 1.200000 Total energy: -609.558532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.558532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.758532 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -151.729 Base-Backbone interact. energy: 0.594 local terms energy: -179.473071 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -37.633 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -594.388717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.388717 (E_RNA) where: Base-Base interactions energy: -354.611 where: short stacking energy: -153.757 Base-Backbone interact. energy: -1.070 local terms energy: -175.707212 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -462.250843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.250843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.250843 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -91.059 Base-Backbone interact. energy: 1.111 local terms energy: -151.259981 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: -63.000 (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: 168 Temperature: 1.350000 Total energy: -438.826309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.826309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.826309 (E_RNA) where: Base-Base interactions energy: -211.586 where: short stacking energy: -106.882 Base-Backbone interact. energy: -0.565 local terms energy: -163.675054 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: -63.000 (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: 169 Temperature: 0.900000 Total energy: -871.423144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.423144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.423144 (E_RNA) where: Base-Base interactions energy: -558.697 where: short stacking energy: -245.079 Base-Backbone interact. energy: -1.098 local terms energy: -248.628019 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: -63.000 (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: 169 Temperature: 0.950000 Total energy: -833.397669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.397669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.397669 (E_RNA) where: Base-Base interactions energy: -531.512 where: short stacking energy: -244.372 Base-Backbone interact. energy: -0.168 local terms energy: -265.716843 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -76.931 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -788.439092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.439092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.639092 (E_RNA) where: Base-Base interactions energy: -490.308 where: short stacking energy: -193.664 Base-Backbone interact. energy: 1.357 local terms energy: -234.688066 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -54.527 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: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -719.326521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.326521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.526521 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -193.911 Base-Backbone interact. energy: -1.043 local terms energy: -224.946041 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -53.391 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -764.423733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.423733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.623733 (E_RNA) where: Base-Base interactions energy: -465.322 where: short stacking energy: -204.185 Base-Backbone interact. energy: -1.013 local terms energy: -233.288827 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -73.967 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: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -635.629672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.629672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829672 (E_RNA) where: Base-Base interactions energy: -369.836 where: short stacking energy: -170.441 Base-Backbone interact. energy: 3.046 local terms energy: -204.039331 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -55.704 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -589.696056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.696056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896056 (E_RNA) where: Base-Base interactions energy: -341.445 where: short stacking energy: -128.301 Base-Backbone interact. energy: -1.681 local terms energy: -181.770479 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -33.509 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -589.598952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.798952 (E_RNA) where: Base-Base interactions energy: -345.026 where: short stacking energy: -168.219 Base-Backbone interact. energy: 1.945 local terms energy: -181.718271 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -44.374 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -460.905982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.905982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.105982 (E_RNA) where: Base-Base interactions energy: -230.709 where: short stacking energy: -110.742 Base-Backbone interact. energy: 0.763 local terms energy: -166.159663 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -17.642 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -435.343147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.343147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.543147 (E_RNA) where: Base-Base interactions energy: -221.967 where: short stacking energy: -93.759 Base-Backbone interact. energy: 0.900 local terms energy: -149.475717 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -13.291 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: 170 Temperature: 0.900000 Total energy: -853.601022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.601022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.801022 (E_RNA) where: Base-Base interactions energy: -532.623 where: short stacking energy: -226.474 Base-Backbone interact. energy: -1.628 local terms energy: -254.550726 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -80.841 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -843.582854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.582854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.582854 (E_RNA) where: Base-Base interactions energy: -553.228 where: short stacking energy: -246.297 Base-Backbone interact. energy: -1.006 local terms energy: -253.348898 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -77.044 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: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -767.823455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.823455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.023455 (E_RNA) where: Base-Base interactions energy: -470.997 where: short stacking energy: -195.811 Base-Backbone interact. energy: -0.925 local terms energy: -231.101139 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -66.764 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -763.602729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.602729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.802729 (E_RNA) where: Base-Base interactions energy: -474.960 where: short stacking energy: -201.670 Base-Backbone interact. energy: 2.198 local terms energy: -226.041293 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -61.809 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -771.978097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.978097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.778097 (E_RNA) where: Base-Base interactions energy: -464.743 where: short stacking energy: -207.797 Base-Backbone interact. energy: -1.328 local terms energy: -244.706270 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -70.303 Dist. restrs. and SS energy: -61.200 (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: 170 Temperature: 1.150000 Total energy: -634.867694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.867694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.867694 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.888 local terms energy: -187.967971 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: -63.000 (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: 170 Temperature: 1.200000 Total energy: -613.793291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.793291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993291 (E_RNA) where: Base-Base interactions energy: -354.148 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.778 local terms energy: -194.067835 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -30.722 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -574.388481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.388481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.588481 (E_RNA) where: Base-Base interactions energy: -330.124 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.522 local terms energy: -178.942094 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -33.868 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -439.342817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.342817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.342817 (E_RNA) where: Base-Base interactions energy: -215.792 where: short stacking energy: -109.599 Base-Backbone interact. energy: -0.193 local terms energy: -160.358406 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: -63.000 (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: 170 Temperature: 1.350000 Total energy: -453.164626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.164626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.364626 (E_RNA) where: Base-Base interactions energy: -245.459 where: short stacking energy: -104.385 Base-Backbone interact. energy: 1.280 local terms energy: -144.185350 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -11.213 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: 171 Temperature: 0.900000 Total energy: -854.892217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.892217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.892217 (E_RNA) where: Base-Base interactions energy: -531.541 where: short stacking energy: -224.789 Base-Backbone interact. energy: -1.080 local terms energy: -259.270859 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -71.344 Dist. restrs. and SS energy: -63.000 (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: 171 Temperature: 0.950000 Total energy: -847.772681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.772681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.772681 (E_RNA) where: Base-Base interactions energy: -559.468 where: short stacking energy: -233.785 Base-Backbone interact. energy: 1.390 local terms energy: -253.694681 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -75.305 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: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -786.494633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.494633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.494633 (E_RNA) where: Base-Base interactions energy: -494.847 where: short stacking energy: -213.886 Base-Backbone interact. energy: 0.035 local terms energy: -228.682662 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -727.109988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.109988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.309988 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -189.771 Base-Backbone interact. energy: -0.528 local terms energy: -237.226295 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -53.723 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -753.117038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.117038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.317038 (E_RNA) where: Base-Base interactions energy: -452.557 where: short stacking energy: -197.463 Base-Backbone interact. energy: -0.901 local terms energy: -234.859307 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -55.720 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -655.303255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.303255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303255 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.721 local terms energy: -205.864505 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: -63.000 (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: 171 Temperature: 1.200000 Total energy: -591.015249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.215249 (E_RNA) where: Base-Base interactions energy: -339.773 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.898 local terms energy: -185.544621 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -41.049 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: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -461.884290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.884290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.684290 (E_RNA) where: Base-Base interactions energy: -230.639 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.913 local terms energy: -169.132046 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: -61.200 (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: 171 Temperature: 1.300000 Total energy: -502.356056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.356056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.356056 (E_RNA) where: Base-Base interactions energy: -306.153 where: short stacking energy: -124.488 Base-Backbone interact. energy: 0.532 local terms energy: -133.735223 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -12.908 Dist. restrs. and SS energy: -63.000 (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: 171 Temperature: 1.350000 Total energy: -440.664923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.664923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.264923 (E_RNA) where: Base-Base interactions energy: -234.194 where: short stacking energy: -109.427 Base-Backbone interact. energy: -1.456 local terms energy: -145.614510 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -13.604 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: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -857.989823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.989823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.989823 (E_RNA) where: Base-Base interactions energy: -557.125 where: short stacking energy: -232.338 Base-Backbone interact. energy: -1.794 local terms energy: -263.070844 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -78.437 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -848.135137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.135137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.135137 (E_RNA) where: Base-Base interactions energy: -532.162 where: short stacking energy: -228.377 Base-Backbone interact. energy: -0.286 local terms energy: -252.687516 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: -63.000 (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: 172 Temperature: 1.000000 Total energy: -770.271712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.271712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.471712 (E_RNA) where: Base-Base interactions energy: -476.021 where: short stacking energy: -204.168 Base-Backbone interact. energy: -1.525 local terms energy: -227.926096 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -60.496 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -719.253829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.253829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.453829 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -190.275 Base-Backbone interact. energy: -1.799 local terms energy: -230.381698 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -57.040 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -759.584337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.584337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.584337 (E_RNA) where: Base-Base interactions energy: -466.216 where: short stacking energy: -195.134 Base-Backbone interact. energy: -0.253 local terms energy: -230.115407 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: -63.000 (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: 172 Temperature: 1.150000 Total energy: -656.502969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.502969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502969 (E_RNA) where: Base-Base interactions energy: -369.788 where: short stacking energy: -159.344 Base-Backbone interact. energy: 1.366 local terms energy: -225.080852 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: -63.000 (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: 172 Temperature: 1.200000 Total energy: -596.672288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.672288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.872288 (E_RNA) where: Base-Base interactions energy: -343.332 where: short stacking energy: -137.154 Base-Backbone interact. energy: 0.020 local terms energy: -188.560013 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -32.968 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -476.667850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.667850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.867850 (E_RNA) where: Base-Base interactions energy: -244.175 where: short stacking energy: -103.361 Base-Backbone interact. energy: 0.275 local terms energy: -167.967077 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -19.412 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -454.120247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.120247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.320247 (E_RNA) where: Base-Base interactions energy: -244.717 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.983 local terms energy: -143.620116 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -9.224 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -459.912323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.912323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.112323 (E_RNA) where: Base-Base interactions energy: -232.685 where: short stacking energy: -109.179 Base-Backbone interact. energy: 0.347 local terms energy: -162.774348 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -20.860 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: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -849.901933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.901933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.901933 (E_RNA) where: Base-Base interactions energy: -544.855 where: short stacking energy: -246.853 Base-Backbone interact. energy: 0.406 local terms energy: -269.452941 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -77.328 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: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -844.409473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.409473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.609473 (E_RNA) where: Base-Base interactions energy: -512.311 where: short stacking energy: -210.677 Base-Backbone interact. energy: -1.414 local terms energy: -265.884684 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -73.076 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: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -786.035279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.035279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.835279 (E_RNA) where: Base-Base interactions energy: -480.713 where: short stacking energy: -195.086 Base-Backbone interact. energy: 2.175 local terms energy: -246.296710 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: -61.200 (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: 173 Temperature: 1.050000 Total energy: -748.674693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.674693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.874693 (E_RNA) where: Base-Base interactions energy: -448.732 where: short stacking energy: -181.303 Base-Backbone interact. energy: -0.454 local terms energy: -234.688747 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -46.958 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: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -710.050697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.050697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.050697 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -184.060 Base-Backbone interact. energy: -0.161 local terms energy: -222.295950 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: -63.000 (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: 173 Temperature: 1.150000 Total energy: -655.656574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.656574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.256574 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -168.045 Base-Backbone interact. energy: -1.310 local terms energy: -199.447172 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.075 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: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -636.240787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.240787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440787 (E_RNA) where: Base-Base interactions energy: -368.293 where: short stacking energy: -152.589 Base-Backbone interact. energy: -1.124 local terms energy: -202.023153 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -34.604 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -478.767302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.767302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.967302 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.394 local terms energy: -170.398999 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -24.191 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -463.961545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.961545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.961545 (E_RNA) where: Base-Base interactions energy: -242.866 where: short stacking energy: -97.798 Base-Backbone interact. energy: -1.234 local terms energy: -156.861904 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: -63.000 (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: 173 Temperature: 1.350000 Total energy: -478.102177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.102177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.302177 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.155 local terms energy: -169.618909 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -24.566 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: 174 Temperature: 0.900000 Total energy: -854.338996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.538996 (E_RNA) where: Base-Base interactions energy: -520.984 where: short stacking energy: -222.957 Base-Backbone interact. energy: -0.675 local terms energy: -267.879360 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -74.102 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -833.433521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.433521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.233521 (E_RNA) where: Base-Base interactions energy: -535.873 where: short stacking energy: -226.757 Base-Backbone interact. energy: -0.714 local terms energy: -262.646232 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -71.225 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -774.674783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.674783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.674783 (E_RNA) where: Base-Base interactions energy: -488.744 where: short stacking energy: -193.619 Base-Backbone interact. energy: -0.063 local terms energy: -222.868246 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: -63.000 (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: 174 Temperature: 1.050000 Total energy: -761.159854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.159854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.359854 (E_RNA) where: Base-Base interactions energy: -465.481 where: short stacking energy: -211.971 Base-Backbone interact. energy: -0.539 local terms energy: -230.340251 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -56.914 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: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -676.404165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.404165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.604165 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -176.119 Base-Backbone interact. energy: -1.538 local terms energy: -211.791120 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -55.172 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: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -617.566504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.566504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.566504 (E_RNA) where: Base-Base interactions energy: -343.880 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.486 local terms energy: -210.200432 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -63.000 (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: 174 Temperature: 1.200000 Total energy: -615.736437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.736437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936437 (E_RNA) where: Base-Base interactions energy: -347.975 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.078 local terms energy: -202.883489 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -38.654 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -456.362660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.362660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.562660 (E_RNA) where: Base-Base interactions energy: -231.293 where: short stacking energy: -101.372 Base-Backbone interact. energy: -0.100 local terms energy: -160.168931 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -17.022 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -472.331096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.331096 (E_RNA) where: Base-Base interactions energy: -230.936 where: short stacking energy: -99.969 Base-Backbone interact. energy: -1.135 local terms energy: -177.259605 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -458.523161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.523161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.723161 (E_RNA) where: Base-Base interactions energy: -230.299 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.781 local terms energy: -162.642706 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -16.078 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: 175 Temperature: 0.900000 Total energy: -871.020411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.020411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.020411 (E_RNA) where: Base-Base interactions energy: -542.511 where: short stacking energy: -224.661 Base-Backbone interact. energy: -1.966 local terms energy: -263.543834 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: -63.000 (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: 175 Temperature: 0.950000 Total energy: -837.560129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.560129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.360129 (E_RNA) where: Base-Base interactions energy: -544.964 where: short stacking energy: -228.257 Base-Backbone interact. energy: -1.094 local terms energy: -257.301382 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -78.951 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -806.381812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.381812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.581812 (E_RNA) where: Base-Base interactions energy: -499.854 where: short stacking energy: -204.672 Base-Backbone interact. energy: -1.105 local terms energy: -240.623481 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -64.050 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -752.935278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.935278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.735278 (E_RNA) where: Base-Base interactions energy: -459.731 where: short stacking energy: -198.233 Base-Backbone interact. energy: -0.380 local terms energy: -231.624751 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -687.335230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.335230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.535230 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -173.385 Base-Backbone interact. energy: -1.039 local terms energy: -222.815155 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -52.841 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -634.821380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.821380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021380 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -159.579 Base-Backbone interact. energy: -1.272 local terms energy: -190.662789 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -38.908 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -643.222817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.222817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.422817 (E_RNA) where: Base-Base interactions energy: -390.700 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.176 local terms energy: -187.547435 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -43.824 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -481.315147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.315147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.315147 (E_RNA) where: Base-Base interactions energy: -250.337 where: short stacking energy: -104.502 Base-Backbone interact. energy: -1.385 local terms energy: -166.592657 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: -63.000 (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: 175 Temperature: 1.300000 Total energy: -439.357671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.357671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.957671 (E_RNA) where: Base-Base interactions energy: -215.733 where: short stacking energy: -106.530 Base-Backbone interact. energy: -0.225 local terms energy: -163.999342 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -14.438 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -424.214239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.214239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.014239 (E_RNA) where: Base-Base interactions energy: -221.526 where: short stacking energy: -90.092 Base-Backbone interact. energy: 1.035 local terms energy: -142.523951 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: -61.200 (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: 176 Temperature: 0.900000 Total energy: -872.146368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.146368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.146368 (E_RNA) where: Base-Base interactions energy: -531.473 where: short stacking energy: -225.068 Base-Backbone interact. energy: -1.932 local terms energy: -275.741298 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: -63.000 (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: 176 Temperature: 0.950000 Total energy: -837.801721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.801721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.801721 (E_RNA) where: Base-Base interactions energy: -537.142 where: short stacking energy: -225.967 Base-Backbone interact. energy: 0.169 local terms energy: -264.828573 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -75.926 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -815.740025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.740025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.740025 (E_RNA) where: Base-Base interactions energy: -516.729 where: short stacking energy: -199.526 Base-Backbone interact. energy: -0.269 local terms energy: -235.741996 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: -63.000 (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: 176 Temperature: 1.050000 Total energy: -719.750044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.750044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.950044 (E_RNA) where: Base-Base interactions energy: -447.316 where: short stacking energy: -207.063 Base-Backbone interact. energy: -3.020 local terms energy: -204.614509 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -57.601 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -685.675771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.675771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.875771 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -171.183 Base-Backbone interact. energy: 0.507 local terms energy: -209.888450 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.847 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: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -649.068348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.068348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268348 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.837 local terms energy: -212.134628 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -39.422 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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -602.591108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.591108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791108 (E_RNA) where: Base-Base interactions energy: -329.249 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.492 local terms energy: -208.049853 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -45.110 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -523.691909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891909 (E_RNA) where: Base-Base interactions energy: -282.588 where: short stacking energy: -126.777 Base-Backbone interact. energy: -1.368 local terms energy: -174.936033 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -25.740 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -467.473375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.473375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.673375 (E_RNA) where: Base-Base interactions energy: -260.239 where: short stacking energy: -121.097 Base-Backbone interact. energy: 0.443 local terms energy: -142.877428 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -14.879 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -436.178954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.378954 (E_RNA) where: Base-Base interactions energy: -214.057 where: short stacking energy: -87.730 Base-Backbone interact. energy: 0.759 local terms energy: -158.080961 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -13.883 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: 177 Temperature: 0.900000 Total energy: -860.787799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.787799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.787799 (E_RNA) where: Base-Base interactions energy: -540.239 where: short stacking energy: -224.465 Base-Backbone interact. energy: -1.109 local terms energy: -256.439413 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -70.583 Dist. restrs. and SS energy: -63.000 (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: 177 Temperature: 0.950000 Total energy: -827.407727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.407727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.607727 (E_RNA) where: Base-Base interactions energy: -518.849 where: short stacking energy: -219.329 Base-Backbone interact. energy: -0.229 local terms energy: -243.529500 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -65.788 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -823.876964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.876964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.876964 (E_RNA) where: Base-Base interactions energy: -528.513 where: short stacking energy: -223.925 Base-Backbone interact. energy: 0.466 local terms energy: -259.830363 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -57.904 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -67.715 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -706.690816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.690816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.890816 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -182.877 Base-Backbone interact. energy: 0.769 local terms energy: -232.000658 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -46.646 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -715.165641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.165641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.365641 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -191.550 Base-Backbone interact. energy: -0.179 local terms energy: -211.185849 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -58.957 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -647.800760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.800760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.400760 (E_RNA) where: Base-Base interactions energy: -380.514 where: short stacking energy: -170.299 Base-Backbone interact. energy: -2.136 local terms energy: -205.751453 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -38.689 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -595.591710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.791710 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.505 local terms energy: -183.758327 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -36.591 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -485.320199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.520199 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -114.114 Base-Backbone interact. energy: 1.891 local terms energy: -163.013169 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -24.526 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -486.865485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.865485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.065485 (E_RNA) where: Base-Base interactions energy: -268.726 where: short stacking energy: -122.371 Base-Backbone interact. energy: 0.035 local terms energy: -153.374247 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -26.964 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -437.210041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.210041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.410041 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -116.566 Base-Backbone interact. energy: 1.040 local terms energy: -142.792795 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -27.761 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: 178 Temperature: 0.900000 Total energy: -858.691971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.691971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.491971 (E_RNA) where: Base-Base interactions energy: -549.950 where: short stacking energy: -248.923 Base-Backbone interact. energy: -1.588 local terms energy: -245.953391 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: -61.200 (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: 178 Temperature: 0.950000 Total energy: -829.983185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.983185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.183185 (E_RNA) where: Base-Base interactions energy: -516.157 where: short stacking energy: -217.274 Base-Backbone interact. energy: -1.046 local terms energy: -247.980353 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -72.002 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: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -824.070385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.070385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.070385 (E_RNA) where: Base-Base interactions energy: -532.012 where: short stacking energy: -222.508 Base-Backbone interact. energy: 2.569 local terms energy: -258.627830 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -82.357 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -729.523364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.523364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.723364 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -180.552 Base-Backbone interact. energy: -1.330 local terms energy: -222.505448 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -48.635 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -722.087656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.087656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.087656 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -199.631 Base-Backbone interact. energy: -0.480 local terms energy: -227.306547 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -63.000 (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: 178 Temperature: 1.150000 Total energy: -666.986803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.986803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.986803 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -159.082 Base-Backbone interact. energy: -1.619 local terms energy: -205.291769 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -63.000 (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: 178 Temperature: 1.200000 Total energy: -599.806007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806007 (E_RNA) where: Base-Base interactions energy: -344.127 where: short stacking energy: -149.945 Base-Backbone interact. energy: 0.427 local terms energy: -193.106486 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -487.072373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.072373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.272373 (E_RNA) where: Base-Base interactions energy: -247.246 where: short stacking energy: -113.472 Base-Backbone interact. energy: -0.584 local terms energy: -174.442454 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -22.405 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -474.720830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.720830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.920830 (E_RNA) where: Base-Base interactions energy: -253.590 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.268 local terms energy: -156.062294 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -11.321 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -448.884386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.884386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.884386 (E_RNA) where: Base-Base interactions energy: -229.982 where: short stacking energy: -94.403 Base-Backbone interact. energy: -1.377 local terms energy: -154.525660 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: -63.000 (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: -854.670708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.670708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.870708 (E_RNA) where: Base-Base interactions energy: -532.734 where: short stacking energy: -232.294 Base-Backbone interact. energy: -1.613 local terms energy: -255.523687 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -73.083 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: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -842.443172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.443172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.443172 (E_RNA) where: Base-Base interactions energy: -545.546 where: short stacking energy: -240.707 Base-Backbone interact. energy: 1.308 local terms energy: -262.204733 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -74.693 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -795.020159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.020159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.220159 (E_RNA) where: Base-Base interactions energy: -486.610 where: short stacking energy: -207.772 Base-Backbone interact. energy: -0.745 local terms energy: -242.864383 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -66.758 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: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -751.551789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.551789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.751789 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -193.246 Base-Backbone interact. energy: 0.027 local terms energy: -246.852463 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -62.064 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: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -712.734066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.734066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.934066 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -176.765 Base-Backbone interact. energy: 0.133 local terms energy: -222.656219 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -54.271 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -676.419773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.419773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.219773 (E_RNA) where: Base-Base interactions energy: -405.494 where: short stacking energy: -167.160 Base-Backbone interact. energy: -1.359 local terms energy: -208.366646 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: -61.200 (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: 179 Temperature: 1.200000 Total energy: -599.941886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.941886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.941886 (E_RNA) where: Base-Base interactions energy: -358.728 where: short stacking energy: -154.041 Base-Backbone interact. energy: 1.529 local terms energy: -179.743264 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -464.461630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.461630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.261630 (E_RNA) where: Base-Base interactions energy: -238.018 where: short stacking energy: -97.646 Base-Backbone interact. energy: 1.001 local terms energy: -166.244960 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: -61.200 (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: 179 Temperature: 1.300000 Total energy: -440.779658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.779658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379658 (E_RNA) where: Base-Base interactions energy: -201.384 where: short stacking energy: -95.081 Base-Backbone interact. energy: 3.415 local terms energy: -183.410588 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -18.761 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -441.389499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.389499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.389499 (E_RNA) where: Base-Base interactions energy: -213.364 where: short stacking energy: -102.702 Base-Backbone interact. energy: 5.473 local terms energy: -170.498445 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: -63.000 (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: 180 Temperature: 0.900000 Total energy: -851.119711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.119711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.319711 (E_RNA) where: Base-Base interactions energy: -532.608 where: short stacking energy: -220.461 Base-Backbone interact. energy: -1.478 local terms energy: -252.233699 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -74.562 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: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -826.469555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.469555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.469555 (E_RNA) where: Base-Base interactions energy: -537.909 where: short stacking energy: -241.468 Base-Backbone interact. energy: -0.078 local terms energy: -252.482530 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -73.028 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -811.616925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.616925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.816925 (E_RNA) where: Base-Base interactions energy: -503.959 where: short stacking energy: -220.294 Base-Backbone interact. energy: -1.228 local terms energy: -241.629237 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -63.009 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -754.190475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.190475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.190475 (E_RNA) where: Base-Base interactions energy: -455.518 where: short stacking energy: -203.142 Base-Backbone interact. energy: -1.080 local terms energy: -234.592886 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -68.570 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -679.987756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.987756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.787756 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -172.307 Base-Backbone interact. energy: 0.259 local terms energy: -217.142439 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: -61.200 (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: 180 Temperature: 1.150000 Total energy: -676.112631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.112631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.312631 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.935 local terms energy: -188.616966 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.461 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -583.246241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.246241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.446241 (E_RNA) where: Base-Base interactions energy: -341.196 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.766 local terms energy: -176.484622 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -26.426 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: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -509.057205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.057205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.257205 (E_RNA) where: Base-Base interactions energy: -274.530 where: short stacking energy: -111.206 Base-Backbone interact. energy: -1.562 local terms energy: -168.165108 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -24.483 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -484.425785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.425785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.425785 (E_RNA) where: Base-Base interactions energy: -274.405 where: short stacking energy: -120.550 Base-Backbone interact. energy: -1.515 local terms energy: -145.506121 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: -63.000 (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: 180 Temperature: 1.350000 Total energy: -437.509188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.509188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.509188 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -103.072 Base-Backbone interact. energy: -1.437 local terms energy: -151.742450 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: -63.000 (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: 181 Temperature: 0.900000 Total energy: -852.419646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.419646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.619646 (E_RNA) where: Base-Base interactions energy: -532.723 where: short stacking energy: -228.658 Base-Backbone interact. energy: -0.652 local terms energy: -254.245092 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -68.378 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -803.747252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.747252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.947252 (E_RNA) where: Base-Base interactions energy: -499.257 where: short stacking energy: -196.959 Base-Backbone interact. energy: -0.513 local terms energy: -239.177259 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -62.119 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -801.408891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.408891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.408891 (E_RNA) where: Base-Base interactions energy: -495.863 where: short stacking energy: -212.441 Base-Backbone interact. energy: -3.324 local terms energy: -266.222507 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -74.215 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: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -699.959584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.959584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.559584 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -199.320 Base-Backbone interact. energy: 2.334 local terms energy: -217.986466 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -54.659 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: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -726.818008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.818008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.018008 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -198.119 Base-Backbone interact. energy: -0.338 local terms energy: -218.087643 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -59.755 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -682.602259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.602259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.802259 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -173.451 Base-Backbone interact. energy: 1.869 local terms energy: -220.543693 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -47.262 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -588.608933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.608933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.608933 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -139.611 Base-Backbone interact. energy: 1.069 local terms energy: -194.054086 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: -63.000 (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: 181 Temperature: 1.250000 Total energy: -486.604905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.604905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.804905 (E_RNA) where: Base-Base interactions energy: -243.696 where: short stacking energy: -116.433 Base-Backbone interact. energy: -0.952 local terms energy: -177.156652 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -22.791 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: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -454.777513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.777513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.977513 (E_RNA) where: Base-Base interactions energy: -238.445 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.174 local terms energy: -151.358587 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -25.353 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -438.644251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.644251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.844251 (E_RNA) where: Base-Base interactions energy: -217.591 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.546 local terms energy: -155.707159 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -17.925 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: 182 Temperature: 0.900000 Total energy: -853.485379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.485379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.685379 (E_RNA) where: Base-Base interactions energy: -522.834 where: short stacking energy: -221.000 Base-Backbone interact. energy: -0.902 local terms energy: -264.948977 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -72.041 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -811.948773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.948773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.148773 (E_RNA) where: Base-Base interactions energy: -509.498 where: short stacking energy: -203.669 Base-Backbone interact. energy: -0.642 local terms energy: -237.008219 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -60.933 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -802.017861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.017861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.017861 (E_RNA) where: Base-Base interactions energy: -511.556 where: short stacking energy: -238.480 Base-Backbone interact. energy: -1.102 local terms energy: -253.360076 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -71.725 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -723.361389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.361389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.161389 (E_RNA) where: Base-Base interactions energy: -459.175 where: short stacking energy: -191.540 Base-Backbone interact. energy: 0.003 local terms energy: -202.989890 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: -61.200 (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: 182 Temperature: 1.100000 Total energy: -714.951105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.951105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.751105 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -183.692 Base-Backbone interact. energy: -1.028 local terms energy: -209.666597 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: -61.200 (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: 182 Temperature: 1.150000 Total energy: -728.147153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.147153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.347153 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -199.662 Base-Backbone interact. energy: -0.985 local terms energy: -219.808885 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -57.929 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -629.578670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.578670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378670 (E_RNA) where: Base-Base interactions energy: -374.171 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.200 local terms energy: -194.007323 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: -61.200 (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: 182 Temperature: 1.250000 Total energy: -451.854732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.854732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.854732 (E_RNA) where: Base-Base interactions energy: -228.273 where: short stacking energy: -99.173 Base-Backbone interact. energy: -1.235 local terms energy: -159.346528 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: -63.000 (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: 182 Temperature: 1.300000 Total energy: -459.600000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.600000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.800000 (E_RNA) where: Base-Base interactions energy: -235.987 where: short stacking energy: -106.599 Base-Backbone interact. energy: -2.077 local terms energy: -156.735695 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -17.401 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: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -427.024124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.024124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.224124 (E_RNA) where: Base-Base interactions energy: -222.782 where: short stacking energy: -94.696 Base-Backbone interact. energy: -1.052 local terms energy: -138.390270 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -11.211 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: 183 Temperature: 0.900000 Total energy: -843.986101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.986101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.986101 (E_RNA) where: Base-Base interactions energy: -531.979 where: short stacking energy: -216.437 Base-Backbone interact. energy: 2.828 local terms energy: -251.835481 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: -63.000 (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: 183 Temperature: 0.950000 Total energy: -826.269581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.269581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.069581 (E_RNA) where: Base-Base interactions energy: -539.337 where: short stacking energy: -228.502 Base-Backbone interact. energy: -0.374 local terms energy: -252.358375 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -72.947 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -797.929256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.929256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.129256 (E_RNA) where: Base-Base interactions energy: -508.893 where: short stacking energy: -201.226 Base-Backbone interact. energy: 1.876 local terms energy: -226.112527 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -55.911 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -745.460220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.460220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.660220 (E_RNA) where: Base-Base interactions energy: -450.587 where: short stacking energy: -190.070 Base-Backbone interact. energy: 1.829 local terms energy: -231.902236 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -58.379 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -701.556938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.556938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.756938 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -182.584 Base-Backbone interact. energy: -0.989 local terms energy: -205.771988 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -49.839 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -708.146846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.146846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.146846 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -194.767 Base-Backbone interact. energy: -1.071 local terms energy: -214.082057 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: -63.000 (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: 183 Temperature: 1.200000 Total energy: -625.768961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.768961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.968961 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -145.727 Base-Backbone interact. energy: -1.530 local terms energy: -199.341778 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -40.059 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: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -455.886766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.886766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.086766 (E_RNA) where: Base-Base interactions energy: -223.160 where: short stacking energy: -104.139 Base-Backbone interact. energy: -0.498 local terms energy: -167.428587 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -19.751 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -453.517036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.517036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.717036 (E_RNA) where: Base-Base interactions energy: -215.368 where: short stacking energy: -102.883 Base-Backbone interact. energy: -1.610 local terms energy: -171.739217 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -16.362 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -440.146935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.146935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.346935 (E_RNA) where: Base-Base interactions energy: -197.827 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.983 local terms energy: -176.537121 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -14.746 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -823.522870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.522870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.522870 (E_RNA) where: Base-Base interactions energy: -541.111 where: short stacking energy: -241.299 Base-Backbone interact. energy: -0.207 local terms energy: -246.204062 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -67.390 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -841.523561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.523561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.723561 (E_RNA) where: Base-Base interactions energy: -534.887 where: short stacking energy: -218.414 Base-Backbone interact. energy: -1.368 local terms energy: -240.468661 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -62.660 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -791.006149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.006149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.206149 (E_RNA) where: Base-Base interactions energy: -486.014 where: short stacking energy: -202.721 Base-Backbone interact. energy: -0.202 local terms energy: -239.989692 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -64.865 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -748.697905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.697905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.497905 (E_RNA) where: Base-Base interactions energy: -452.265 where: short stacking energy: -188.085 Base-Backbone interact. energy: -1.873 local terms energy: -233.359635 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: -61.200 (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: 184 Temperature: 1.100000 Total energy: -754.811562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.811562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.811562 (E_RNA) where: Base-Base interactions energy: -462.288 where: short stacking energy: -187.499 Base-Backbone interact. energy: -0.052 local terms energy: -229.471699 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: -63.000 (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: 184 Temperature: 1.150000 Total energy: -666.092535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.092535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892535 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.059 local terms energy: -210.560356 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: -61.200 (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: 184 Temperature: 1.200000 Total energy: -600.048197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.048197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048197 (E_RNA) where: Base-Base interactions energy: -336.548 where: short stacking energy: -153.951 Base-Backbone interact. energy: -1.895 local terms energy: -198.604698 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -63.000 (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: 184 Temperature: 1.250000 Total energy: -458.050493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.050493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.250493 (E_RNA) where: Base-Base interactions energy: -225.216 where: short stacking energy: -109.783 Base-Backbone interact. energy: -0.352 local terms energy: -167.683049 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -25.343 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: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -433.646371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.646371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446371 (E_RNA) where: Base-Base interactions energy: -215.275 where: short stacking energy: -93.088 Base-Backbone interact. energy: -1.704 local terms energy: -155.467348 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: -61.200 (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: 184 Temperature: 1.350000 Total energy: -456.157422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.157422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.157422 (E_RNA) where: Base-Base interactions energy: -226.590 where: short stacking energy: -102.843 Base-Backbone interact. energy: -1.552 local terms energy: -165.015031 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: -63.000 (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: 185 Temperature: 0.900000 Total energy: -846.304036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.304036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.104036 (E_RNA) where: Base-Base interactions energy: -550.141 where: short stacking energy: -230.329 Base-Backbone interact. energy: -0.470 local terms energy: -261.493176 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -77.032 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: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -828.378147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.378147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.578147 (E_RNA) where: Base-Base interactions energy: -504.294 where: short stacking energy: -210.433 Base-Backbone interact. energy: -2.853 local terms energy: -256.431110 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -68.231 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: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -818.577214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.577214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.777214 (E_RNA) where: Base-Base interactions energy: -510.271 where: short stacking energy: -226.751 Base-Backbone interact. energy: -2.497 local terms energy: -241.008995 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -71.540 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -739.775494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.775494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.975494 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -188.441 Base-Backbone interact. energy: -1.288 local terms energy: -224.959501 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -60.410 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -737.514224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.514224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.114224 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -190.895 Base-Backbone interact. energy: -1.263 local terms energy: -235.977411 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -57.055 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -638.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.165440 (E_RNA) where: Base-Base interactions energy: -354.408 where: short stacking energy: -143.726 Base-Backbone interact. energy: 0.022 local terms energy: -219.779578 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -47.193 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: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -640.654043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.654043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454043 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.130 local terms energy: -223.256254 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: -61.200 (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: 185 Temperature: 1.250000 Total energy: -457.053797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.053797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.253797 (E_RNA) where: Base-Base interactions energy: -218.203 where: short stacking energy: -110.584 Base-Backbone interact. energy: 0.584 local terms energy: -174.635236 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -17.813 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -461.371837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.371837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571837 (E_RNA) where: Base-Base interactions energy: -235.300 where: short stacking energy: -116.203 Base-Backbone interact. energy: 1.351 local terms energy: -162.622778 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -23.729 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: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -436.705039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.705039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.905039 (E_RNA) where: Base-Base interactions energy: -206.749 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.773 local terms energy: -164.382372 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -14.382 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: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -856.484914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.484914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.484914 (E_RNA) where: Base-Base interactions energy: -552.617 where: short stacking energy: -247.804 Base-Backbone interact. energy: -0.189 local terms energy: -267.678669 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -78.406 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -823.443863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.443863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.043863 (E_RNA) where: Base-Base interactions energy: -519.559 where: short stacking energy: -206.021 Base-Backbone interact. energy: -1.739 local terms energy: -242.745783 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -59.376 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -800.342152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.342152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.542152 (E_RNA) where: Base-Base interactions energy: -493.171 where: short stacking energy: -216.508 Base-Backbone interact. energy: 0.385 local terms energy: -242.756283 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -67.911 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -753.047862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.047862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.247862 (E_RNA) where: Base-Base interactions energy: -453.650 where: short stacking energy: -202.982 Base-Backbone interact. energy: -2.488 local terms energy: -232.110076 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -60.940 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -726.880391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.880391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.080391 (E_RNA) where: Base-Base interactions energy: -438.996 where: short stacking energy: -179.426 Base-Backbone interact. energy: -0.662 local terms energy: -222.421993 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -59.623 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -660.262609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.262609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.462609 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -177.692 Base-Backbone interact. energy: -0.446 local terms energy: -197.465169 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.986 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -611.431404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.431404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.431404 (E_RNA) where: Base-Base interactions energy: -366.700 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.858 local terms energy: -180.873553 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -468.620995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.620995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.820995 (E_RNA) where: Base-Base interactions energy: -245.532 where: short stacking energy: -130.442 Base-Backbone interact. energy: -0.719 local terms energy: -157.570670 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -29.213 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -459.733440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.733440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.733440 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -99.539 Base-Backbone interact. energy: 0.364 local terms energy: -177.930190 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: -63.000 (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: 186 Temperature: 1.350000 Total energy: -429.811707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.811707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.811707 (E_RNA) where: Base-Base interactions energy: -206.961 where: short stacking energy: -87.537 Base-Backbone interact. energy: -0.505 local terms energy: -159.345453 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: -63.000 (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: 187 Temperature: 0.900000 Total energy: -851.161400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.161400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.161400 (E_RNA) where: Base-Base interactions energy: -547.568 where: short stacking energy: -236.834 Base-Backbone interact. energy: -1.462 local terms energy: -266.131170 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -75.014 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -828.123941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.123941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.323941 (E_RNA) where: Base-Base interactions energy: -531.063 where: short stacking energy: -212.204 Base-Backbone interact. energy: -1.860 local terms energy: -230.400389 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -61.790 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: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -808.875729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.875729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.475729 (E_RNA) where: Base-Base interactions energy: -503.718 where: short stacking energy: -212.929 Base-Backbone interact. energy: -2.405 local terms energy: -243.353157 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -64.879 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: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -747.792312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.792312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.992312 (E_RNA) where: Base-Base interactions energy: -456.856 where: short stacking energy: -195.934 Base-Backbone interact. energy: -1.152 local terms energy: -224.984546 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -60.990 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -717.177131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.177131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.177131 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -176.330 Base-Backbone interact. energy: -0.689 local terms energy: -220.878521 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: -63.000 (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: 187 Temperature: 1.150000 Total energy: -665.705226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.705226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905226 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -179.655 Base-Backbone interact. energy: -0.480 local terms energy: -207.840952 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -57.989 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -618.888180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.888180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.088180 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.774 local terms energy: -193.688825 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -38.419 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: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -463.105902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.105902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.305902 (E_RNA) where: Base-Base interactions energy: -214.233 where: short stacking energy: -98.306 Base-Backbone interact. energy: -2.998 local terms energy: -181.074920 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -13.654 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: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -447.469519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.469519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469519 (E_RNA) where: Base-Base interactions energy: -232.323 where: short stacking energy: -99.717 Base-Backbone interact. energy: 1.733 local terms energy: -153.879621 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: -63.000 (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: 187 Temperature: 1.350000 Total energy: -425.457125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.457125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.657125 (E_RNA) where: Base-Base interactions energy: -195.257 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.394 local terms energy: -165.005956 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -4.638 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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -834.798937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.798937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.398937 (E_RNA) where: Base-Base interactions energy: -537.519 where: short stacking energy: -212.937 Base-Backbone interact. energy: -0.838 local terms energy: -237.041494 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -56.137 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -831.983503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.983503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.983503 (E_RNA) where: Base-Base interactions energy: -554.914 where: short stacking energy: -241.846 Base-Backbone interact. energy: 0.524 local terms energy: -241.593904 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -76.883 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -814.156248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.156248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.356248 (E_RNA) where: Base-Base interactions energy: -520.688 where: short stacking energy: -226.393 Base-Backbone interact. energy: -1.309 local terms energy: -227.358765 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -69.813 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -732.604902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.604902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.604902 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -193.794 Base-Backbone interact. energy: -1.740 local terms energy: -220.306066 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: -63.000 (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: 188 Temperature: 1.100000 Total energy: -745.633347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.633347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.833347 (E_RNA) where: Base-Base interactions energy: -448.748 where: short stacking energy: -206.549 Base-Backbone interact. energy: 0.622 local terms energy: -232.708282 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -61.130 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -635.859942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.859942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059942 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -162.798 Base-Backbone interact. energy: 1.852 local terms energy: -206.540248 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -38.952 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -600.959971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159971 (E_RNA) where: Base-Base interactions energy: -342.285 where: short stacking energy: -150.688 Base-Backbone interact. energy: -1.672 local terms energy: -192.203162 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -35.414 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: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -460.018629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.018629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.018629 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -102.787 Base-Backbone interact. energy: -0.500 local terms energy: -179.042025 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: -63.000 (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: 188 Temperature: 1.300000 Total energy: -461.123852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.123852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.123852 (E_RNA) where: Base-Base interactions energy: -241.456 where: short stacking energy: -115.086 Base-Backbone interact. energy: -1.055 local terms energy: -155.613088 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: -63.000 (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: 188 Temperature: 1.350000 Total energy: -431.949107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.949107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.149107 (E_RNA) where: Base-Base interactions energy: -217.820 where: short stacking energy: -94.474 Base-Backbone interact. energy: 1.969 local terms energy: -151.298327 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: 0.274 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: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -838.349410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.349410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.549410 (E_RNA) where: Base-Base interactions energy: -527.591 where: short stacking energy: -230.513 Base-Backbone interact. energy: -0.526 local terms energy: -245.433140 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -65.256 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: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -821.712501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.712501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.712501 (E_RNA) where: Base-Base interactions energy: -499.999 where: short stacking energy: -223.313 Base-Backbone interact. energy: -1.198 local terms energy: -257.515716 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -73.734 Dist. restrs. and SS energy: -63.000 (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: 189 Temperature: 1.000000 Total energy: -799.712377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.712377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.512377 (E_RNA) where: Base-Base interactions energy: -501.362 where: short stacking energy: -220.406 Base-Backbone interact. energy: -0.259 local terms energy: -263.891955 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -72.680 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -755.733337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.733337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.733337 (E_RNA) where: Base-Base interactions energy: -452.940 where: short stacking energy: -206.138 Base-Backbone interact. energy: -0.290 local terms energy: -239.502769 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: -63.000 (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: 189 Temperature: 1.100000 Total energy: -694.932423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.932423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.932423 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.878 local terms energy: -227.466240 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: -63.000 (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: 189 Temperature: 1.150000 Total energy: -631.958638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.958638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.758638 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -167.228 Base-Backbone interact. energy: 0.103 local terms energy: -204.412385 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: -61.200 (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: 189 Temperature: 1.200000 Total energy: -606.685342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.685342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685342 (E_RNA) where: Base-Base interactions energy: -359.935 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.678 local terms energy: -183.073037 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -447.797911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.797911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.597911 (E_RNA) where: Base-Base interactions energy: -220.398 where: short stacking energy: -90.584 Base-Backbone interact. energy: 3.203 local terms energy: -169.402471 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: -61.200 (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: 189 Temperature: 1.300000 Total energy: -496.137466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.137466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.537466 (E_RNA) where: Base-Base interactions energy: -263.158 where: short stacking energy: -128.821 Base-Backbone interact. energy: 3.059 local terms energy: -178.439365 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -18.870 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: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -431.015218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.015218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.815218 (E_RNA) where: Base-Base interactions energy: -211.661 where: short stacking energy: -101.796 Base-Backbone interact. energy: 2.102 local terms energy: -160.256515 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: -61.200 (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: 190 Temperature: 0.900000 Total energy: -848.163133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.163133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.363133 (E_RNA) where: Base-Base interactions energy: -542.413 where: short stacking energy: -224.824 Base-Backbone interact. energy: -0.994 local terms energy: -239.956590 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -65.807 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -848.090974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.090974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.290974 (E_RNA) where: Base-Base interactions energy: -527.344 where: short stacking energy: -230.802 Base-Backbone interact. energy: -1.648 local terms energy: -254.299629 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -56.639 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -75.512 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -765.486852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.486852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.486852 (E_RNA) where: Base-Base interactions energy: -473.452 where: short stacking energy: -214.828 Base-Backbone interact. energy: -0.984 local terms energy: -228.050376 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: -63.000 (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: 190 Temperature: 1.050000 Total energy: -782.676536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.676536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.476536 (E_RNA) where: Base-Base interactions energy: -501.157 where: short stacking energy: -203.063 Base-Backbone interact. energy: -0.588 local terms energy: -246.731977 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -66.536 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -638.535388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.535388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.735388 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.630 local terms energy: -197.557376 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -40.137 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: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -680.988670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.988670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.988670 (E_RNA) where: Base-Base interactions energy: -381.796 where: short stacking energy: -167.613 Base-Backbone interact. energy: 1.552 local terms energy: -237.744460 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: -63.000 (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: 190 Temperature: 1.200000 Total energy: -592.434956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.634956 (E_RNA) where: Base-Base interactions energy: -322.115 where: short stacking energy: -144.324 Base-Backbone interact. energy: -1.142 local terms energy: -204.377933 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -43.396 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -473.563302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.563302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.563302 (E_RNA) where: Base-Base interactions energy: -239.716 where: short stacking energy: -112.854 Base-Backbone interact. energy: 1.289 local terms energy: -172.136002 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: -63.000 (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: 190 Temperature: 1.300000 Total energy: -445.390975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.390975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.390975 (E_RNA) where: Base-Base interactions energy: -228.376 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.355 local terms energy: -153.660772 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: -63.000 (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: -458.902764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.902764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.102764 (E_RNA) where: Base-Base interactions energy: -235.049 where: short stacking energy: -111.627 Base-Backbone interact. energy: 1.965 local terms energy: -161.018780 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -27.341 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -855.873484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.873484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.073484 (E_RNA) where: Base-Base interactions energy: -553.322 where: short stacking energy: -217.334 Base-Backbone interact. energy: -1.949 local terms energy: -235.802469 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -59.450 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -846.167542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.167542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.367542 (E_RNA) where: Base-Base interactions energy: -527.304 where: short stacking energy: -228.720 Base-Backbone interact. energy: -1.825 local terms energy: -252.238302 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -67.380 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: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -789.509728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.509728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.509728 (E_RNA) where: Base-Base interactions energy: -470.552 where: short stacking energy: -225.264 Base-Backbone interact. energy: 0.700 local terms energy: -256.657491 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: -63.000 (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: 191 Temperature: 1.050000 Total energy: -788.739933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.739933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.739933 (E_RNA) where: Base-Base interactions energy: -506.277 where: short stacking energy: -222.562 Base-Backbone interact. energy: 0.437 local terms energy: -246.900041 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -77.462 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -676.177984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.177984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.377984 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -175.812 Base-Backbone interact. energy: 0.247 local terms energy: -219.722364 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -50.522 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -675.640168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.640168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.640168 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -178.706 Base-Backbone interact. energy: -1.005 local terms energy: -210.403866 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: -63.000 (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: 191 Temperature: 1.200000 Total energy: -615.193024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.193024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.193024 (E_RNA) where: Base-Base interactions energy: -347.868 where: short stacking energy: -139.441 Base-Backbone interact. energy: -1.226 local terms energy: -203.099097 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -484.677793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.677793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.877793 (E_RNA) where: Base-Base interactions energy: -262.412 where: short stacking energy: -120.352 Base-Backbone interact. energy: -2.547 local terms energy: -154.918921 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -20.486 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -460.169682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.169682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.969682 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -99.111 Base-Backbone interact. energy: 0.396 local terms energy: -174.330794 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: -61.200 (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: 191 Temperature: 1.350000 Total energy: -438.207857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.207857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.807857 (E_RNA) where: Base-Base interactions energy: -212.937 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.829 local terms energy: -165.041264 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -22.859 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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -862.515538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.515538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.715538 (E_RNA) where: Base-Base interactions energy: -530.259 where: short stacking energy: -215.004 Base-Backbone interact. energy: -1.259 local terms energy: -266.197526 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -62.015 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -842.562320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.562320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.562320 (E_RNA) where: Base-Base interactions energy: -535.479 where: short stacking energy: -231.005 Base-Backbone interact. energy: -1.944 local terms energy: -242.139466 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: -63.000 (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: 192 Temperature: 1.000000 Total energy: -805.968355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.968355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.968355 (E_RNA) where: Base-Base interactions energy: -531.404 where: short stacking energy: -221.013 Base-Backbone interact. energy: -0.453 local terms energy: -238.111817 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -72.002 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -727.033784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.033784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.233784 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -186.763 Base-Backbone interact. energy: 0.486 local terms energy: -223.368362 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -64.231 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -682.721640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.721640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.921640 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.125 local terms energy: -199.763942 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -43.159 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: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -615.833546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.833546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.633546 (E_RNA) where: Base-Base interactions energy: -344.202 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.415 local terms energy: -210.017257 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: -61.200 (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: 192 Temperature: 1.200000 Total energy: -616.375969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.375969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.575969 (E_RNA) where: Base-Base interactions energy: -355.694 where: short stacking energy: -154.521 Base-Backbone interact. energy: 0.253 local terms energy: -196.134926 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -39.262 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -477.036150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.236150 (E_RNA) where: Base-Base interactions energy: -223.369 where: short stacking energy: -106.699 Base-Backbone interact. energy: -0.952 local terms energy: -187.915854 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -17.077 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: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -423.998716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.998716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.998716 (E_RNA) where: Base-Base interactions energy: -201.713 where: short stacking energy: -85.267 Base-Backbone interact. energy: -1.176 local terms energy: -158.109573 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: -63.000 (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: 192 Temperature: 1.350000 Total energy: -472.365677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.365677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.365677 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -109.418 Base-Backbone interact. energy: -1.239 local terms energy: -159.041627 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: -63.000 (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: 193 Temperature: 0.900000 Total energy: -836.960077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.960077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.160077 (E_RNA) where: Base-Base interactions energy: -523.233 where: short stacking energy: -206.927 Base-Backbone interact. energy: -0.668 local terms energy: -248.258903 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -58.136 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -827.315687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.315687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.515687 (E_RNA) where: Base-Base interactions energy: -511.327 where: short stacking energy: -209.283 Base-Backbone interact. energy: -3.896 local terms energy: -247.292115 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -69.161 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: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -793.241178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.241178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.041178 (E_RNA) where: Base-Base interactions energy: -509.649 where: short stacking energy: -219.754 Base-Backbone interact. energy: -0.803 local terms energy: -248.589204 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -68.332 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -733.605070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.605070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.805070 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -181.086 Base-Backbone interact. energy: -1.984 local terms energy: -230.488530 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -54.505 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -663.716226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.716226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.916226 (E_RNA) where: Base-Base interactions energy: -393.879 where: short stacking energy: -173.692 Base-Backbone interact. energy: -0.140 local terms energy: -204.896792 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -52.096 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -621.770478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.770478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.770478 (E_RNA) where: Base-Base interactions energy: -368.268 where: short stacking energy: -162.297 Base-Backbone interact. energy: 0.531 local terms energy: -191.033636 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: -63.000 (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: 193 Temperature: 1.200000 Total energy: -607.575360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.575360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.375360 (E_RNA) where: Base-Base interactions energy: -343.998 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.486 local terms energy: -201.891640 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: -61.200 (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: 193 Temperature: 1.250000 Total energy: -461.061862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.061862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.061862 (E_RNA) where: Base-Base interactions energy: -239.524 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.495 local terms energy: -158.042890 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -448.777798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.777798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.577798 (E_RNA) where: Base-Base interactions energy: -221.415 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.687 local terms energy: -165.475711 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: -61.200 (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: 193 Temperature: 1.350000 Total energy: -438.764738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.764738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.764738 (E_RNA) where: Base-Base interactions energy: -221.055 where: short stacking energy: -84.959 Base-Backbone interact. energy: -1.611 local terms energy: -153.098706 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: -63.000 (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: 194 Temperature: 0.900000 Total energy: -851.052526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.052526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.052526 (E_RNA) where: Base-Base interactions energy: -520.084 where: short stacking energy: -241.617 Base-Backbone interact. energy: -1.323 local terms energy: -266.644911 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -71.387 Dist. restrs. and SS energy: -63.000 (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: 194 Temperature: 0.950000 Total energy: -819.989084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.989084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.189084 (E_RNA) where: Base-Base interactions energy: -522.244 where: short stacking energy: -210.045 Base-Backbone interact. energy: -0.338 local terms energy: -232.607061 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -58.851 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -804.270268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.270268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.070268 (E_RNA) where: Base-Base interactions energy: -517.971 where: short stacking energy: -224.384 Base-Backbone interact. energy: -0.632 local terms energy: -251.467396 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -77.467 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -736.735442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.735442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.735442 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -190.008 Base-Backbone interact. energy: -2.616 local terms energy: -248.631105 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -652.065966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.065966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.265966 (E_RNA) where: Base-Base interactions energy: -378.878 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.310 local terms energy: -208.078169 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -46.223 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: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -624.341303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.341303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341303 (E_RNA) where: Base-Base interactions energy: -351.206 where: short stacking energy: -156.055 Base-Backbone interact. energy: 1.074 local terms energy: -211.209563 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: -63.000 (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: 194 Temperature: 1.200000 Total energy: -594.655883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.855883 (E_RNA) where: Base-Base interactions energy: -327.913 where: short stacking energy: -156.081 Base-Backbone interact. energy: 2.710 local terms energy: -204.653649 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -43.435 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -450.163447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.163447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.163447 (E_RNA) where: Base-Base interactions energy: -214.218 where: short stacking energy: -99.832 Base-Backbone interact. energy: -0.669 local terms energy: -172.276208 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: -63.000 (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: 194 Temperature: 1.300000 Total energy: -456.618164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.618164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.818164 (E_RNA) where: Base-Base interactions energy: -234.200 where: short stacking energy: -99.411 Base-Backbone interact. energy: 0.882 local terms energy: -158.500546 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -23.027 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -496.533608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.533608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.533608 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -116.583 Base-Backbone interact. energy: 1.935 local terms energy: -170.407200 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: -63.000 (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: 195 Temperature: 0.900000 Total energy: -828.671790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.671790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.871790 (E_RNA) where: Base-Base interactions energy: -505.415 where: short stacking energy: -223.550 Base-Backbone interact. energy: -1.021 local terms energy: -257.435867 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -73.169 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: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -832.442117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.442117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.442117 (E_RNA) where: Base-Base interactions energy: -537.139 where: short stacking energy: -227.134 Base-Backbone interact. energy: -0.657 local terms energy: -258.645666 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -73.594 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -813.287679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.287679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.487679 (E_RNA) where: Base-Base interactions energy: -524.150 where: short stacking energy: -212.026 Base-Backbone interact. energy: -0.498 local terms energy: -223.839899 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -57.455 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -740.686399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.686399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.686399 (E_RNA) where: Base-Base interactions energy: -454.337 where: short stacking energy: -177.846 Base-Backbone interact. energy: -0.634 local terms energy: -222.715229 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -737.126471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.126471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.326471 (E_RNA) where: Base-Base interactions energy: -462.183 where: short stacking energy: -201.219 Base-Backbone interact. energy: -0.391 local terms energy: -209.752205 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -53.059 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -611.643310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.643310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.843310 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.238 local terms energy: -204.801141 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -43.266 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -597.716234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.916234 (E_RNA) where: Base-Base interactions energy: -328.364 where: short stacking energy: -144.539 Base-Backbone interact. energy: -1.183 local terms energy: -203.369123 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -39.849 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -464.197841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.197841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.397841 (E_RNA) where: Base-Base interactions energy: -230.082 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.006 local terms energy: -169.309984 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -14.985 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -437.047647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.047647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.047647 (E_RNA) where: Base-Base interactions energy: -217.157 where: short stacking energy: -101.875 Base-Backbone interact. energy: 1.699 local terms energy: -158.589306 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -451.290508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.290508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.090508 (E_RNA) where: Base-Base interactions energy: -232.166 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.878 local terms energy: -157.047310 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: -61.200 (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: 196 Temperature: 0.900000 Total energy: -846.722862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.722862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.922862 (E_RNA) where: Base-Base interactions energy: -522.591 where: short stacking energy: -232.240 Base-Backbone interact. energy: -0.469 local terms energy: -258.862076 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -73.027 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -826.009638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.009638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.009638 (E_RNA) where: Base-Base interactions energy: -525.769 where: short stacking energy: -227.611 Base-Backbone interact. energy: -0.281 local terms energy: -263.959325 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -74.248 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: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -820.336580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.336580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.336580 (E_RNA) where: Base-Base interactions energy: -500.114 where: short stacking energy: -213.717 Base-Backbone interact. energy: -1.513 local terms energy: -255.709494 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: -63.000 (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: 196 Temperature: 1.050000 Total energy: -747.578236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.578236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.778236 (E_RNA) where: Base-Base interactions energy: -456.798 where: short stacking energy: -188.790 Base-Backbone interact. energy: -0.686 local terms energy: -225.293749 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -53.428 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -715.854213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.854213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.854213 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -194.354 Base-Backbone interact. energy: 1.504 local terms energy: -218.452246 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: -63.000 (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: 196 Temperature: 1.150000 Total energy: -600.148555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.148555 (E_RNA) where: Base-Base interactions energy: -331.081 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.455 local terms energy: -205.612117 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: -63.000 (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: 196 Temperature: 1.200000 Total energy: -582.815752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.815752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.015752 (E_RNA) where: Base-Base interactions energy: -331.869 where: short stacking energy: -128.606 Base-Backbone interact. energy: 2.223 local terms energy: -188.370224 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -25.482 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -444.090302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.090302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.290302 (E_RNA) where: Base-Base interactions energy: -214.889 where: short stacking energy: -89.989 Base-Backbone interact. energy: -1.349 local terms energy: -163.052276 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -4.815 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -471.849409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.849409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.649409 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -111.988 Base-Backbone interact. energy: 0.745 local terms energy: -170.107542 where: bonds (distance) C4'-P energy: -53.108 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -456.950983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.950983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.950983 (E_RNA) where: Base-Base interactions energy: -241.501 where: short stacking energy: -124.985 Base-Backbone interact. energy: -1.571 local terms energy: -150.878495 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: -63.000 (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: 197 Temperature: 0.900000 Total energy: -863.725110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.725110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.925110 (E_RNA) where: Base-Base interactions energy: -545.210 where: short stacking energy: -233.490 Base-Backbone interact. energy: -1.492 local terms energy: -252.222736 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -73.151 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -833.388704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.388704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.188704 (E_RNA) where: Base-Base interactions energy: -537.065 where: short stacking energy: -236.062 Base-Backbone interact. energy: -0.704 local terms energy: -261.419818 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -79.737 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: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -811.071798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.071798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.271798 (E_RNA) where: Base-Base interactions energy: -512.543 where: short stacking energy: -198.102 Base-Backbone interact. energy: -1.493 local terms energy: -232.236296 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -56.928 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: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -767.244744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.244744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.244744 (E_RNA) where: Base-Base interactions energy: -463.731 where: short stacking energy: -207.346 Base-Backbone interact. energy: -0.852 local terms energy: -239.661075 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -724.015001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.015001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.015001 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -191.525 Base-Backbone interact. energy: -1.320 local terms energy: -223.063322 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: -63.000 (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: 197 Temperature: 1.150000 Total energy: -591.793701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.793701 (E_RNA) where: Base-Base interactions energy: -335.967 where: short stacking energy: -142.864 Base-Backbone interact. energy: 1.662 local terms energy: -194.488371 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: -63.000 (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: 197 Temperature: 1.200000 Total energy: -579.387511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.387511 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.736 local terms energy: -195.956211 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: -63.000 (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: 197 Temperature: 1.250000 Total energy: -502.879486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.879486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.879486 (E_RNA) where: Base-Base interactions energy: -256.745 where: short stacking energy: -132.155 Base-Backbone interact. energy: 2.669 local terms energy: -185.803303 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: -63.000 (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: 197 Temperature: 1.300000 Total energy: -459.086121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.086121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.286121 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.849 local terms energy: -166.254241 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -18.493 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -453.040106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.040106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.240106 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -114.108 Base-Backbone interact. energy: 1.569 local terms energy: -159.272186 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -12.596 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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -845.985965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.985965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.785965 (E_RNA) where: Base-Base interactions energy: -538.052 where: short stacking energy: -233.651 Base-Backbone interact. energy: -3.328 local terms energy: -270.406087 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -76.426 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -841.384357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.384357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.584357 (E_RNA) where: Base-Base interactions energy: -524.502 where: short stacking energy: -228.148 Base-Backbone interact. energy: -1.436 local terms energy: -250.646763 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -65.992 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -830.890182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.890182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.090182 (E_RNA) where: Base-Base interactions energy: -505.418 where: short stacking energy: -208.554 Base-Backbone interact. energy: -0.459 local terms energy: -260.213394 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -66.565 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: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -809.907486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.907486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.707486 (E_RNA) where: Base-Base interactions energy: -517.086 where: short stacking energy: -221.882 Base-Backbone interact. energy: -0.456 local terms energy: -231.164946 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -725.077580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.077580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.077580 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -177.266 Base-Backbone interact. energy: -2.307 local terms energy: -228.329980 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: -63.000 (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: 198 Temperature: 1.150000 Total energy: -611.056775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.056775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.856775 (E_RNA) where: Base-Base interactions energy: -361.752 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.454 local terms energy: -187.650830 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: -61.200 (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: 198 Temperature: 1.200000 Total energy: -555.740325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.740325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.940325 (E_RNA) where: Base-Base interactions energy: -298.038 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.187 local terms energy: -192.715335 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -33.494 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: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -498.348574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.348574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.548574 (E_RNA) where: Base-Base interactions energy: -280.228 where: short stacking energy: -137.375 Base-Backbone interact. energy: 0.175 local terms energy: -153.495213 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -22.840 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -478.579608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.579608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.779608 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.554 local terms energy: -152.339018 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -21.102 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -450.240829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.240829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.240829 (E_RNA) where: Base-Base interactions energy: -231.766 where: short stacking energy: -98.087 Base-Backbone interact. energy: 4.398 local terms energy: -159.872735 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: -63.000 (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: 199 Temperature: 0.900000 Total energy: -855.580284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.580284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.580284 (E_RNA) where: Base-Base interactions energy: -561.382 where: short stacking energy: -242.484 Base-Backbone interact. energy: -0.465 local terms energy: -257.733253 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -76.526 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -833.406061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.406061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.606061 (E_RNA) where: Base-Base interactions energy: -521.362 where: short stacking energy: -214.909 Base-Backbone interact. energy: -2.026 local terms energy: -245.217707 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -71.684 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: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -815.335890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.335890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.535890 (E_RNA) where: Base-Base interactions energy: -499.175 where: short stacking energy: -196.859 Base-Backbone interact. energy: -1.362 local terms energy: -249.998659 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -57.233 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -791.954183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.954183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.154183 (E_RNA) where: Base-Base interactions energy: -497.042 where: short stacking energy: -198.167 Base-Backbone interact. energy: -0.308 local terms energy: -229.804458 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -60.708 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -751.579903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.579903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.779903 (E_RNA) where: Base-Base interactions energy: -472.043 where: short stacking energy: -198.638 Base-Backbone interact. energy: -0.788 local terms energy: -213.948868 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -57.906 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -584.956445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.956445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.156445 (E_RNA) where: Base-Base interactions energy: -330.004 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.413 local terms energy: -189.738708 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -35.345 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -610.824354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024354 (E_RNA) where: Base-Base interactions energy: -354.123 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.431 local terms energy: -191.470652 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -26.174 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -446.179927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.179927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.979927 (E_RNA) where: Base-Base interactions energy: -228.971 where: short stacking energy: -110.352 Base-Backbone interact. energy: 0.457 local terms energy: -156.466376 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -454.324055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.324055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324055 (E_RNA) where: Base-Base interactions energy: -228.161 where: short stacking energy: -110.772 Base-Backbone interact. energy: 0.216 local terms energy: -163.379920 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: -63.000 (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: 199 Temperature: 1.350000 Total energy: -430.027566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.027566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.027566 (E_RNA) where: Base-Base interactions energy: -221.478 where: short stacking energy: -93.633 Base-Backbone interact. energy: 1.535 local terms energy: -147.084395 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: -63.000 (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: 200 Temperature: 0.900000 Total energy: -859.877561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.877561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.077561 (E_RNA) where: Base-Base interactions energy: -529.888 where: short stacking energy: -215.929 Base-Backbone interact. energy: -1.115 local terms energy: -264.074891 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -72.327 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -829.842795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.842795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.842795 (E_RNA) where: Base-Base interactions energy: -546.894 where: short stacking energy: -237.378 Base-Backbone interact. energy: -0.269 local terms energy: -246.679631 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -74.849 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -855.867292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.867292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.067292 (E_RNA) where: Base-Base interactions energy: -535.668 where: short stacking energy: -217.383 Base-Backbone interact. energy: -0.360 local terms energy: -255.039343 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -70.092 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -808.758996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.758996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.758996 (E_RNA) where: Base-Base interactions energy: -508.097 where: short stacking energy: -217.245 Base-Backbone interact. energy: -0.931 local terms energy: -236.731559 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -721.181851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.181851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.381851 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -169.513 Base-Backbone interact. energy: 0.452 local terms energy: -225.504229 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -47.844 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -592.921849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.921849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.121849 (E_RNA) where: Base-Base interactions energy: -333.873 where: short stacking energy: -131.662 Base-Backbone interact. energy: -0.079 local terms energy: -194.169783 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -38.220 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: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -613.689074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.689074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.889074 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -149.325 Base-Backbone interact. energy: 0.578 local terms energy: -196.864126 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -35.284 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -466.115180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.115180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.315180 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -103.291 Base-Backbone interact. energy: -0.066 local terms energy: -169.735980 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -13.069 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: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -466.140981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.140981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.940981 (E_RNA) where: Base-Base interactions energy: -254.978 where: short stacking energy: -112.909 Base-Backbone interact. energy: -0.658 local terms energy: -149.304763 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -439.202822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.202822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.802822 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -98.405 Base-Backbone interact. energy: 0.199 local terms energy: -151.534745 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -18.096 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: 201 Temperature: 0.900000 Total energy: -852.366439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.366439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.566439 (E_RNA) where: Base-Base interactions energy: -529.981 where: short stacking energy: -228.936 Base-Backbone interact. energy: -2.738 local terms energy: -254.847168 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -71.389 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: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -861.554963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.554963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.754963 (E_RNA) where: Base-Base interactions energy: -527.102 where: short stacking energy: -237.561 Base-Backbone interact. energy: -0.140 local terms energy: -269.512749 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -76.084 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: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -820.499539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.499539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.499539 (E_RNA) where: Base-Base interactions energy: -527.659 where: short stacking energy: -233.446 Base-Backbone interact. energy: -1.649 local terms energy: -255.191702 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -74.580 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: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -743.911501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.911501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.111501 (E_RNA) where: Base-Base interactions energy: -462.628 where: short stacking energy: -187.151 Base-Backbone interact. energy: 0.010 local terms energy: -216.492876 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -57.929 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -779.154020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.154020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.154020 (E_RNA) where: Base-Base interactions energy: -477.886 where: short stacking energy: -185.344 Base-Backbone interact. energy: -0.894 local terms energy: -237.374057 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: -63.000 (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: 201 Temperature: 1.150000 Total energy: -658.934521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.934521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734521 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -168.580 Base-Backbone interact. energy: 2.592 local terms energy: -198.240156 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: -61.200 (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: 201 Temperature: 1.200000 Total energy: -584.992914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.192914 (E_RNA) where: Base-Base interactions energy: -315.204 where: short stacking energy: -145.962 Base-Backbone interact. energy: -1.924 local terms energy: -203.065217 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -36.769 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -485.918758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.118758 (E_RNA) where: Base-Base interactions energy: -259.472 where: short stacking energy: -115.312 Base-Backbone interact. energy: 3.273 local terms energy: -164.919079 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -24.348 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -475.118273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.118273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.918273 (E_RNA) where: Base-Base interactions energy: -263.376 where: short stacking energy: -113.140 Base-Backbone interact. energy: 0.428 local terms energy: -150.970234 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -457.199848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.199848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199848 (E_RNA) where: Base-Base interactions energy: -214.528 where: short stacking energy: -91.583 Base-Backbone interact. energy: -1.624 local terms energy: -178.048063 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: -63.000 (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: 202 Temperature: 0.900000 Total energy: -871.987892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.987892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.187892 (E_RNA) where: Base-Base interactions energy: -542.390 where: short stacking energy: -234.539 Base-Backbone interact. energy: -0.692 local terms energy: -264.106277 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -73.007 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -843.678053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.678053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.878053 (E_RNA) where: Base-Base interactions energy: -524.494 where: short stacking energy: -218.485 Base-Backbone interact. energy: -2.081 local terms energy: -252.302204 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -71.795 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: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -817.365566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.365566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.165566 (E_RNA) where: Base-Base interactions energy: -529.616 where: short stacking energy: -233.601 Base-Backbone interact. energy: -0.792 local terms energy: -252.757390 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -72.978 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -748.557080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.557080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.757080 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -191.406 Base-Backbone interact. energy: -0.360 local terms energy: -248.999636 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -63.050 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -780.941254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.941254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.941254 (E_RNA) where: Base-Base interactions energy: -487.820 where: short stacking energy: -179.918 Base-Backbone interact. energy: -1.249 local terms energy: -228.872666 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: -63.000 (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: 202 Temperature: 1.150000 Total energy: -665.950971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.950971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950971 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -163.787 Base-Backbone interact. energy: 0.466 local terms energy: -196.053611 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: -63.000 (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: 202 Temperature: 1.200000 Total energy: -583.258196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.258196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.258196 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -150.286 Base-Backbone interact. energy: 2.293 local terms energy: -187.183885 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: -63.000 (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: 202 Temperature: 1.250000 Total energy: -498.163752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.163752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.363752 (E_RNA) where: Base-Base interactions energy: -255.321 where: short stacking energy: -136.434 Base-Backbone interact. energy: 0.059 local terms energy: -178.102451 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -28.876 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -449.432827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.432827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.032827 (E_RNA) where: Base-Base interactions energy: -239.232 where: short stacking energy: -90.844 Base-Backbone interact. energy: 1.294 local terms energy: -152.095070 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -6.429 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -455.213758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.213758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.013758 (E_RNA) where: Base-Base interactions energy: -217.468 where: short stacking energy: -106.818 Base-Backbone interact. energy: -0.665 local terms energy: -175.880864 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: -61.200 (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: 203 Temperature: 0.900000 Total energy: -860.404536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.404536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.404536 (E_RNA) where: Base-Base interactions energy: -537.930 where: short stacking energy: -232.743 Base-Backbone interact. energy: -0.907 local terms energy: -258.567946 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -76.035 Dist. restrs. and SS energy: -63.000 (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: 203 Temperature: 0.950000 Total energy: -812.362794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.362794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.362794 (E_RNA) where: Base-Base interactions energy: -523.526 where: short stacking energy: -232.043 Base-Backbone interact. energy: 0.528 local terms energy: -253.364208 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -71.340 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -811.724611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.724611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.924611 (E_RNA) where: Base-Base interactions energy: -503.831 where: short stacking energy: -224.053 Base-Backbone interact. energy: -3.146 local terms energy: -239.947655 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -65.612 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -782.230642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.230642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.430642 (E_RNA) where: Base-Base interactions energy: -502.063 where: short stacking energy: -208.074 Base-Backbone interact. energy: 1.608 local terms energy: -216.975738 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -65.319 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -722.379948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.379948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.379948 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -177.316 Base-Backbone interact. energy: -1.336 local terms energy: -233.913887 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: -63.000 (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: 203 Temperature: 1.150000 Total energy: -642.909624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.909624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109624 (E_RNA) where: Base-Base interactions energy: -380.752 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.736 local terms energy: -196.621471 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -43.446 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: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -620.010635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.010635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210635 (E_RNA) where: Base-Base interactions energy: -350.108 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.549 local terms energy: -204.553233 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -38.619 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -513.679657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.679657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.679657 (E_RNA) where: Base-Base interactions energy: -279.070 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.355 local terms energy: -171.254105 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -473.597145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.597145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.797145 (E_RNA) where: Base-Base interactions energy: -237.441 where: short stacking energy: -110.745 Base-Backbone interact. energy: 0.330 local terms energy: -171.686027 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -20.131 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -424.937752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.937752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.337752 (E_RNA) where: Base-Base interactions energy: -226.938 where: short stacking energy: -101.426 Base-Backbone interact. energy: 1.007 local terms energy: -141.406409 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -13.560 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -871.749597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.749597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.949597 (E_RNA) where: Base-Base interactions energy: -542.935 where: short stacking energy: -227.330 Base-Backbone interact. energy: -0.475 local terms energy: -263.539194 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -76.176 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -814.568821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.568821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.568821 (E_RNA) where: Base-Base interactions energy: -534.636 where: short stacking energy: -227.837 Base-Backbone interact. energy: -0.260 local terms energy: -243.672263 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -77.411 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: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -834.757632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.757632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.957632 (E_RNA) where: Base-Base interactions energy: -509.310 where: short stacking energy: -218.022 Base-Backbone interact. energy: -2.309 local terms energy: -258.338873 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -66.367 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -784.039494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.039494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.239494 (E_RNA) where: Base-Base interactions energy: -496.063 where: short stacking energy: -198.510 Base-Backbone interact. energy: -0.501 local terms energy: -222.675307 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -60.889 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -673.062171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.062171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062171 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.470 local terms energy: -212.946484 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: -63.000 (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: 204 Temperature: 1.150000 Total energy: -647.420363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.420363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420363 (E_RNA) where: Base-Base interactions energy: -393.377 where: short stacking energy: -164.585 Base-Backbone interact. energy: 0.241 local terms energy: -191.284430 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: -63.000 (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: 204 Temperature: 1.200000 Total energy: -520.172521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.172521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.172521 (E_RNA) where: Base-Base interactions energy: -267.679 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.430 local terms energy: -189.062964 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: -63.000 (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: 204 Temperature: 1.250000 Total energy: -569.180129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.180129 (E_RNA) where: Base-Base interactions energy: -306.773 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.006 local terms energy: -199.400457 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -463.927489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.927489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.127489 (E_RNA) where: Base-Base interactions energy: -244.541 where: short stacking energy: -110.065 Base-Backbone interact. energy: -0.923 local terms energy: -153.663195 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -10.368 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -424.715701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.715701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.515701 (E_RNA) where: Base-Base interactions energy: -226.661 where: short stacking energy: -111.034 Base-Backbone interact. energy: 4.372 local terms energy: -141.226781 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: -61.200 (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: 205 Temperature: 0.900000 Total energy: -862.880741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.880741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.080741 (E_RNA) where: Base-Base interactions energy: -545.831 where: short stacking energy: -229.983 Base-Backbone interact. energy: -0.301 local terms energy: -251.948520 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -75.125 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: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -847.293899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.293899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.493899 (E_RNA) where: Base-Base interactions energy: -526.938 where: short stacking energy: -205.338 Base-Backbone interact. energy: -1.938 local terms energy: -253.617539 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -64.109 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -797.504509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.504509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.104509 (E_RNA) where: Base-Base interactions energy: -503.552 where: short stacking energy: -223.969 Base-Backbone interact. energy: -1.664 local terms energy: -259.888832 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -66.282 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -770.414927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.414927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.614927 (E_RNA) where: Base-Base interactions energy: -474.730 where: short stacking energy: -188.011 Base-Backbone interact. energy: -1.264 local terms energy: -229.620549 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -58.256 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -695.578391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.578391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.378391 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.969 local terms energy: -224.575313 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: -61.200 (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: 205 Temperature: 1.150000 Total energy: -632.010991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.010991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010991 (E_RNA) where: Base-Base interactions energy: -368.250 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.962 local terms energy: -199.798715 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: -63.000 (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: 205 Temperature: 1.200000 Total energy: -497.419734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.419734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.619734 (E_RNA) where: Base-Base interactions energy: -253.701 where: short stacking energy: -117.055 Base-Backbone interact. energy: -1.506 local terms energy: -177.413218 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -30.090 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -526.336527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.536527 (E_RNA) where: Base-Base interactions energy: -284.773 where: short stacking energy: -117.057 Base-Backbone interact. energy: 2.314 local terms energy: -179.077550 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -24.849 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -469.877560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.877560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.877560 (E_RNA) where: Base-Base interactions energy: -251.377 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.944 local terms energy: -154.557287 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: -63.000 (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: 205 Temperature: 1.350000 Total energy: -442.048592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.048592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.048592 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.978 local terms energy: -152.781935 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: -63.000 (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: 206 Temperature: 0.900000 Total energy: -863.230374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.230374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.430374 (E_RNA) where: Base-Base interactions energy: -533.079 where: short stacking energy: -242.377 Base-Backbone interact. energy: -1.748 local terms energy: -263.602769 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -77.595 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -851.751297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.751297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.951297 (E_RNA) where: Base-Base interactions energy: -533.334 where: short stacking energy: -216.414 Base-Backbone interact. energy: -1.701 local terms energy: -251.916627 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -73.627 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: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -821.733554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.733554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.933554 (E_RNA) where: Base-Base interactions energy: -514.552 where: short stacking energy: -216.084 Base-Backbone interact. energy: -1.608 local terms energy: -240.773576 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -68.895 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -771.242875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.242875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.242875 (E_RNA) where: Base-Base interactions energy: -499.987 where: short stacking energy: -220.048 Base-Backbone interact. energy: 1.079 local terms energy: -236.335510 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -67.752 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -690.531519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.531519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.531519 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.319 local terms energy: -221.522168 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: -63.000 (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: 206 Temperature: 1.150000 Total energy: -664.473724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.473724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673724 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -148.046 Base-Backbone interact. energy: -2.309 local terms energy: -205.510171 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -43.166 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -580.018324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.018324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.018324 (E_RNA) where: Base-Base interactions energy: -330.989 where: short stacking energy: -159.808 Base-Backbone interact. energy: 1.280 local terms energy: -187.308967 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: -63.000 (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: 206 Temperature: 1.250000 Total energy: -490.517845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.517845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.517845 (E_RNA) where: Base-Base interactions energy: -257.953 where: short stacking energy: -132.750 Base-Backbone interact. energy: -0.285 local terms energy: -169.280074 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: -63.000 (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: 206 Temperature: 1.300000 Total energy: -449.382635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.382635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.582635 (E_RNA) where: Base-Base interactions energy: -235.239 where: short stacking energy: -115.854 Base-Backbone interact. energy: -0.775 local terms energy: -148.568908 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -15.910 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -453.161154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.161154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.761154 (E_RNA) where: Base-Base interactions energy: -234.581 where: short stacking energy: -106.233 Base-Backbone interact. energy: 1.441 local terms energy: -160.620965 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -22.673 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: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -849.852707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.852707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.052707 (E_RNA) where: Base-Base interactions energy: -533.510 where: short stacking energy: -240.463 Base-Backbone interact. energy: -0.273 local terms energy: -251.268896 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -68.968 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -828.557464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.557464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.557464 (E_RNA) where: Base-Base interactions energy: -516.628 where: short stacking energy: -210.706 Base-Backbone interact. energy: -1.560 local terms energy: -247.369434 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: -63.000 (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: 207 Temperature: 1.000000 Total energy: -832.930176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.930176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.130176 (E_RNA) where: Base-Base interactions energy: -526.461 where: short stacking energy: -213.594 Base-Backbone interact. energy: -0.056 local terms energy: -241.613086 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -71.985 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -760.269037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.269037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.269037 (E_RNA) where: Base-Base interactions energy: -491.250 where: short stacking energy: -209.796 Base-Backbone interact. energy: -0.235 local terms energy: -232.784351 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -64.341 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -691.737632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.737632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.937632 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -196.592 Base-Backbone interact. energy: -0.147 local terms energy: -219.468787 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -53.195 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -695.901151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.901151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.101151 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -178.898 Base-Backbone interact. energy: -0.201 local terms energy: -218.860828 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -47.765 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -639.971615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.971615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171615 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -158.427 Base-Backbone interact. energy: 0.150 local terms energy: -196.186379 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -42.516 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -484.448336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.448336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.648336 (E_RNA) where: Base-Base interactions energy: -240.034 where: short stacking energy: -109.238 Base-Backbone interact. energy: 1.530 local terms energy: -181.144173 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -19.891 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -449.807927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.807927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.007927 (E_RNA) where: Base-Base interactions energy: -225.571 where: short stacking energy: -96.852 Base-Backbone interact. energy: -1.007 local terms energy: -158.429935 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -15.951 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -488.486513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.486513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.486513 (E_RNA) where: Base-Base interactions energy: -261.846 where: short stacking energy: -115.221 Base-Backbone interact. energy: -1.108 local terms energy: -162.531904 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: -63.000 (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: 208 Temperature: 0.900000 Total energy: -859.364197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.364197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.164197 (E_RNA) where: Base-Base interactions energy: -544.939 where: short stacking energy: -236.357 Base-Backbone interact. energy: -0.229 local terms energy: -252.996730 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: -61.200 (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: 208 Temperature: 0.950000 Total energy: -845.212341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.212341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.212341 (E_RNA) where: Base-Base interactions energy: -524.637 where: short stacking energy: -221.564 Base-Backbone interact. energy: 0.076 local terms energy: -257.651333 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -70.184 Dist. restrs. and SS energy: -63.000 (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: 208 Temperature: 1.000000 Total energy: -815.902482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.902482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.102482 (E_RNA) where: Base-Base interactions energy: -500.273 where: short stacking energy: -209.186 Base-Backbone interact. energy: -1.050 local terms energy: -249.779999 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -68.161 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: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -762.940872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.940872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.940872 (E_RNA) where: Base-Base interactions energy: -488.423 where: short stacking energy: -223.511 Base-Backbone interact. energy: -0.971 local terms energy: -237.546696 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -71.401 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -703.881721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.881721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.081721 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -193.516 Base-Backbone interact. energy: -0.344 local terms energy: -202.216114 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -61.987 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -648.799067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.799067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999067 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -161.960 Base-Backbone interact. energy: -1.724 local terms energy: -214.597601 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -51.051 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: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -618.983408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.983408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.983408 (E_RNA) where: Base-Base interactions energy: -337.766 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.445 local terms energy: -217.773234 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: -63.000 (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: 208 Temperature: 1.250000 Total energy: -492.069306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.069306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.069306 (E_RNA) where: Base-Base interactions energy: -247.352 where: short stacking energy: -128.455 Base-Backbone interact. energy: -1.269 local terms energy: -180.448207 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -475.278179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.278179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.278179 (E_RNA) where: Base-Base interactions energy: -249.235 where: short stacking energy: -121.746 Base-Backbone interact. energy: 1.862 local terms energy: -164.904803 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: -63.000 (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: 208 Temperature: 1.350000 Total energy: -437.920215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.920215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.920215 (E_RNA) where: Base-Base interactions energy: -206.259 where: short stacking energy: -102.701 Base-Backbone interact. energy: 0.176 local terms energy: -168.837948 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: -63.000 (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: 209 Temperature: 0.900000 Total energy: -867.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.207472 (E_RNA) where: Base-Base interactions energy: -537.187 where: short stacking energy: -228.316 Base-Backbone interact. energy: -0.449 local terms energy: -266.570988 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: -63.000 (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: 209 Temperature: 0.950000 Total energy: -845.756440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.756440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.956440 (E_RNA) where: Base-Base interactions energy: -534.080 where: short stacking energy: -228.462 Base-Backbone interact. energy: 1.506 local terms energy: -248.382617 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -62.614 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -816.515380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.515380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.715380 (E_RNA) where: Base-Base interactions energy: -523.225 where: short stacking energy: -210.208 Base-Backbone interact. energy: -0.103 local terms energy: -228.388135 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -61.733 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: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -746.610191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.610191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.610191 (E_RNA) where: Base-Base interactions energy: -466.111 where: short stacking energy: -197.424 Base-Backbone interact. energy: -0.871 local terms energy: -243.628730 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -63.307 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -708.015562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.015562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.215562 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -198.599 Base-Backbone interact. energy: -0.714 local terms energy: -221.193210 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -52.583 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -632.539714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.539714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539714 (E_RNA) where: Base-Base interactions energy: -371.272 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.065 local terms energy: -198.202897 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: -63.000 (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: 209 Temperature: 1.200000 Total energy: -614.740549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.740549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.740549 (E_RNA) where: Base-Base interactions energy: -356.709 where: short stacking energy: -146.983 Base-Backbone interact. energy: -1.661 local terms energy: -193.371208 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -497.093798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.093798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.093798 (E_RNA) where: Base-Base interactions energy: -257.440 where: short stacking energy: -100.402 Base-Backbone interact. energy: -1.017 local terms energy: -175.636388 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: -63.000 (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: 209 Temperature: 1.300000 Total energy: -472.942261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.942261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.142261 (E_RNA) where: Base-Base interactions energy: -244.923 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.905 local terms energy: -162.314696 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -10.512 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: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -434.185956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.185956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.185956 (E_RNA) where: Base-Base interactions energy: -213.929 where: short stacking energy: -93.345 Base-Backbone interact. energy: 0.425 local terms energy: -157.682376 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: -63.000 (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: 210 Temperature: 0.900000 Total energy: -864.604930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.604930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.404930 (E_RNA) where: Base-Base interactions energy: -529.256 where: short stacking energy: -231.873 Base-Backbone interact. energy: -1.266 local terms energy: -272.882804 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: -61.200 (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: 210 Temperature: 0.950000 Total energy: -844.595828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.595828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.795828 (E_RNA) where: Base-Base interactions energy: -537.308 where: short stacking energy: -222.649 Base-Backbone interact. energy: -0.254 local terms energy: -242.233697 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -65.313 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: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -825.021933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.021933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.021933 (E_RNA) where: Base-Base interactions energy: -514.344 where: short stacking energy: -190.311 Base-Backbone interact. energy: -0.711 local terms energy: -246.966453 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -64.561 Dist. restrs. and SS energy: -63.000 (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: 210 Temperature: 1.050000 Total energy: -808.100483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.100483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.100483 (E_RNA) where: Base-Base interactions energy: -528.470 where: short stacking energy: -223.297 Base-Backbone interact. energy: -1.008 local terms energy: -242.622335 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -79.016 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -687.269841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.269841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.469841 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -175.102 Base-Backbone interact. energy: 3.498 local terms energy: -213.561902 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -40.554 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: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -663.034817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.034817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034817 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -179.479 Base-Backbone interact. energy: -0.081 local terms energy: -211.040110 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: -63.000 (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: 210 Temperature: 1.200000 Total energy: -649.822987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.822987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822987 (E_RNA) where: Base-Base interactions energy: -365.985 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.245 local terms energy: -220.592733 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -517.354803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.354803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.554803 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -130.833 Base-Backbone interact. energy: 0.612 local terms energy: -187.389085 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -31.926 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -439.295331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.295331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.295331 (E_RNA) where: Base-Base interactions energy: -226.707 where: short stacking energy: -100.488 Base-Backbone interact. energy: -0.012 local terms energy: -149.576469 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: -63.000 (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: 210 Temperature: 1.350000 Total energy: -456.712854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.712854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912854 (E_RNA) where: Base-Base interactions energy: -238.660 where: short stacking energy: -109.744 Base-Backbone interact. energy: -0.966 local terms energy: -152.286877 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -10.381 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: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -879.706691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.706691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.706691 (E_RNA) where: Base-Base interactions energy: -556.719 where: short stacking energy: -242.295 Base-Backbone interact. energy: 0.658 local terms energy: -260.645380 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: -63.000 (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: 211 Temperature: 0.950000 Total energy: -841.432780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.432780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.632780 (E_RNA) where: Base-Base interactions energy: -524.147 where: short stacking energy: -212.100 Base-Backbone interact. energy: 0.172 local terms energy: -252.657298 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -64.216 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -818.584563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.584563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.784563 (E_RNA) where: Base-Base interactions energy: -525.382 where: short stacking energy: -191.434 Base-Backbone interact. energy: -1.023 local terms energy: -227.379284 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -64.273 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -800.015410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.015410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.015410 (E_RNA) where: Base-Base interactions energy: -526.859 where: short stacking energy: -222.133 Base-Backbone interact. energy: -0.503 local terms energy: -236.653787 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -73.171 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: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -692.606088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.606088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.806088 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -162.890 Base-Backbone interact. energy: 2.981 local terms energy: -230.833867 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -49.056 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: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -665.074313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.074313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274313 (E_RNA) where: Base-Base interactions energy: -383.886 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.290 local terms energy: -216.098390 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -55.752 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -630.222981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.222981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022981 (E_RNA) where: Base-Base interactions energy: -349.228 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.176 local terms energy: -219.619063 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: -61.200 (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: 211 Temperature: 1.250000 Total energy: -481.076470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.076470 (E_RNA) where: Base-Base interactions energy: -268.703 where: short stacking energy: -111.263 Base-Backbone interact. energy: 0.924 local terms energy: -150.297575 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -448.761080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.761080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.761080 (E_RNA) where: Base-Base interactions energy: -225.631 where: short stacking energy: -84.274 Base-Backbone interact. energy: -2.820 local terms energy: -157.310324 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: -63.000 (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: 211 Temperature: 1.350000 Total energy: -444.600567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.600567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.600567 (E_RNA) where: Base-Base interactions energy: -220.444 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.382 local terms energy: -160.774092 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: -63.000 (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: 212 Temperature: 0.900000 Total energy: -862.407374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.407374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.607374 (E_RNA) where: Base-Base interactions energy: -546.171 where: short stacking energy: -240.115 Base-Backbone interact. energy: -0.301 local terms energy: -251.135704 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -70.451 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: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -853.096732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.096732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.296732 (E_RNA) where: Base-Base interactions energy: -536.039 where: short stacking energy: -212.823 Base-Backbone interact. energy: -1.214 local terms energy: -251.044104 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -59.350 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: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -808.288325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.288325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.488325 (E_RNA) where: Base-Base interactions energy: -514.661 where: short stacking energy: -204.216 Base-Backbone interact. energy: -1.066 local terms energy: -227.761047 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -60.300 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -781.774294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.774294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.774294 (E_RNA) where: Base-Base interactions energy: -503.865 where: short stacking energy: -213.814 Base-Backbone interact. energy: -0.712 local terms energy: -241.197769 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -78.046 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: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -722.107121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.107121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.307121 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -194.950 Base-Backbone interact. energy: -0.106 local terms energy: -213.432654 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -55.494 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: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -658.431333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.431333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.431333 (E_RNA) where: Base-Base interactions energy: -397.520 where: short stacking energy: -179.829 Base-Backbone interact. energy: -0.902 local terms energy: -197.010043 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: -63.000 (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: 212 Temperature: 1.200000 Total energy: -591.897724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.897724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.697724 (E_RNA) where: Base-Base interactions energy: -326.199 where: short stacking energy: -143.783 Base-Backbone interact. energy: -1.088 local terms energy: -203.410550 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: -61.200 (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: 212 Temperature: 1.250000 Total energy: -472.435202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.435202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.635202 (E_RNA) where: Base-Base interactions energy: -249.280 where: short stacking energy: -122.862 Base-Backbone interact. energy: -1.221 local terms energy: -157.134100 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -23.998 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -484.343825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.343825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.343825 (E_RNA) where: Base-Base interactions energy: -252.482 where: short stacking energy: -116.764 Base-Backbone interact. energy: -1.208 local terms energy: -167.653796 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -444.669673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.669673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.869673 (E_RNA) where: Base-Base interactions energy: -213.628 where: short stacking energy: -104.916 Base-Backbone interact. energy: -0.462 local terms energy: -165.780058 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -17.410 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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -881.405039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.405039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.605039 (E_RNA) where: Base-Base interactions energy: -563.336 where: short stacking energy: -230.630 Base-Backbone interact. energy: -1.110 local terms energy: -252.158541 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -63.504 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -838.588646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.588646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.788646 (E_RNA) where: Base-Base interactions energy: -528.750 where: short stacking energy: -220.942 Base-Backbone interact. energy: 2.361 local terms energy: -247.399608 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -65.455 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: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -818.525423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.525423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.725423 (E_RNA) where: Base-Base interactions energy: -514.381 where: short stacking energy: -217.010 Base-Backbone interact. energy: -2.071 local terms energy: -237.273424 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -67.896 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: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -767.596487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.596487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.596487 (E_RNA) where: Base-Base interactions energy: -499.985 where: short stacking energy: -217.285 Base-Backbone interact. energy: -1.885 local terms energy: -229.726147 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -68.741 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -731.687846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.687846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.687846 (E_RNA) where: Base-Base interactions energy: -453.424 where: short stacking energy: -208.418 Base-Backbone interact. energy: -0.156 local terms energy: -215.107571 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: -63.000 (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: 213 Temperature: 1.150000 Total energy: -599.337019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.537019 (E_RNA) where: Base-Base interactions energy: -323.584 where: short stacking energy: -143.000 Base-Backbone interact. energy: 0.544 local terms energy: -211.497660 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -37.782 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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -609.302055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.502055 (E_RNA) where: Base-Base interactions energy: -357.543 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.354 local terms energy: -186.604726 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -46.501 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -488.621513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.621513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.621513 (E_RNA) where: Base-Base interactions energy: -244.557 where: short stacking energy: -128.559 Base-Backbone interact. energy: -0.531 local terms energy: -180.532746 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: -63.000 (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: 213 Temperature: 1.300000 Total energy: -472.229718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.229718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.229718 (E_RNA) where: Base-Base interactions energy: -246.741 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.581 local terms energy: -161.907617 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -450.846105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.846105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.846105 (E_RNA) where: Base-Base interactions energy: -215.361 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.561 local terms energy: -171.924140 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: -63.000 (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: -858.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.051613 (E_RNA) where: Base-Base interactions energy: -545.102 where: short stacking energy: -213.737 Base-Backbone interact. energy: -1.593 local terms energy: -247.356825 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -63.307 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -861.166484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.166484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.366484 (E_RNA) where: Base-Base interactions energy: -538.303 where: short stacking energy: -214.776 Base-Backbone interact. energy: -0.612 local terms energy: -257.451350 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -66.978 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -800.788690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.788690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.988690 (E_RNA) where: Base-Base interactions energy: -512.553 where: short stacking energy: -203.315 Base-Backbone interact. energy: -1.809 local terms energy: -221.626964 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -63.031 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -769.903797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.903797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.503797 (E_RNA) where: Base-Base interactions energy: -500.465 where: short stacking energy: -214.935 Base-Backbone interact. energy: -1.572 local terms energy: -235.466487 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -75.826 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: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -713.677858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.677858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.877858 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -173.486 Base-Backbone interact. energy: 0.299 local terms energy: -215.590204 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -45.942 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -615.615367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.615367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415367 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.496 local terms energy: -223.620735 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: -61.200 (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: 214 Temperature: 1.200000 Total energy: -638.700258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.700258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.500258 (E_RNA) where: Base-Base interactions energy: -365.740 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.037 local terms energy: -211.722835 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: -61.200 (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: 214 Temperature: 1.250000 Total energy: -461.583874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.583874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.583874 (E_RNA) where: Base-Base interactions energy: -226.293 where: short stacking energy: -101.342 Base-Backbone interact. energy: -1.898 local terms energy: -170.392749 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -449.362307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.362307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.162307 (E_RNA) where: Base-Base interactions energy: -230.109 where: short stacking energy: -96.670 Base-Backbone interact. energy: 5.254 local terms energy: -163.308088 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: -61.200 (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: 214 Temperature: 1.350000 Total energy: -459.279233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.279233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.479233 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -93.733 Base-Backbone interact. energy: -0.257 local terms energy: -164.858771 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -15.624 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: 215 Temperature: 0.900000 Total energy: -862.095859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.095859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.295859 (E_RNA) where: Base-Base interactions energy: -558.975 where: short stacking energy: -228.113 Base-Backbone interact. energy: 0.904 local terms energy: -239.224852 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -61.200 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: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -866.352900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.352900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.552900 (E_RNA) where: Base-Base interactions energy: -548.552 where: short stacking energy: -225.170 Base-Backbone interact. energy: -0.274 local terms energy: -252.726308 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -70.146 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: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -828.192042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.192042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.192042 (E_RNA) where: Base-Base interactions energy: -502.356 where: short stacking energy: -206.589 Base-Backbone interact. energy: -1.284 local terms energy: -261.552357 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: -63.000 (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: 215 Temperature: 1.050000 Total energy: -757.377998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.377998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.377998 (E_RNA) where: Base-Base interactions energy: -506.374 where: short stacking energy: -215.050 Base-Backbone interact. energy: -0.415 local terms energy: -214.589026 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -64.286 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: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -702.845294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.845294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.045294 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -192.311 Base-Backbone interact. energy: -1.290 local terms energy: -220.676138 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -49.387 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -659.018740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.018740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218740 (E_RNA) where: Base-Base interactions energy: -373.206 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.852 local terms energy: -220.161528 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -46.014 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -595.948148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.948148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.148148 (E_RNA) where: Base-Base interactions energy: -324.695 where: short stacking energy: -135.429 Base-Backbone interact. energy: -1.072 local terms energy: -205.380326 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -37.565 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -502.472700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.472700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.272700 (E_RNA) where: Base-Base interactions energy: -253.789 where: short stacking energy: -118.542 Base-Backbone interact. energy: -1.086 local terms energy: -186.397014 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: -61.200 (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: 215 Temperature: 1.300000 Total energy: -459.123514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.123514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.123514 (E_RNA) where: Base-Base interactions energy: -235.275 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.476 local terms energy: -160.373045 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: -63.000 (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: 215 Temperature: 1.350000 Total energy: -464.811257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.811257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.011257 (E_RNA) where: Base-Base interactions energy: -226.448 where: short stacking energy: -88.114 Base-Backbone interact. energy: 0.231 local terms energy: -173.794138 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -15.128 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: 216 Temperature: 0.900000 Total energy: -857.691774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.691774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.891774 (E_RNA) where: Base-Base interactions energy: -557.053 where: short stacking energy: -214.151 Base-Backbone interact. energy: 2.249 local terms energy: -238.086831 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -63.155 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -847.531868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.531868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.731868 (E_RNA) where: Base-Base interactions energy: -532.687 where: short stacking energy: -238.212 Base-Backbone interact. energy: -0.319 local terms energy: -249.726475 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -71.797 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: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -806.366074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.366074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.166074 (E_RNA) where: Base-Base interactions energy: -515.446 where: short stacking energy: -203.953 Base-Backbone interact. energy: -1.942 local terms energy: -227.777847 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: -61.200 (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: 216 Temperature: 1.050000 Total energy: -759.945671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.945671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.745671 (E_RNA) where: Base-Base interactions energy: -497.948 where: short stacking energy: -215.400 Base-Backbone interact. energy: 1.758 local terms energy: -229.556177 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -69.591 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -698.970583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.970583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.170583 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -179.219 Base-Backbone interact. energy: -0.780 local terms energy: -214.449586 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -49.734 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -637.093333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.093333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293333 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -162.334 Base-Backbone interact. energy: 0.319 local terms energy: -188.230702 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -45.574 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -583.008009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.008009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.008009 (E_RNA) where: Base-Base interactions energy: -327.886 where: short stacking energy: -139.861 Base-Backbone interact. energy: 0.807 local terms energy: -192.928135 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -500.782698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.782698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.782698 (E_RNA) where: Base-Base interactions energy: -256.496 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.884 local terms energy: -180.403430 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: -63.000 (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: 216 Temperature: 1.300000 Total energy: -481.631569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.631569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.631569 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.888 local terms energy: -176.372053 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: -63.000 (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: 216 Temperature: 1.350000 Total energy: -456.015776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.015776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.215776 (E_RNA) where: Base-Base interactions energy: -220.905 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.478 local terms energy: -169.832916 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -14.773 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: 217 Temperature: 0.900000 Total energy: -882.548977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.548977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.748977 (E_RNA) where: Base-Base interactions energy: -563.184 where: short stacking energy: -233.057 Base-Backbone interact. energy: -1.695 local terms energy: -252.869595 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -66.136 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -837.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.173946 (E_RNA) where: Base-Base interactions energy: -512.345 where: short stacking energy: -218.469 Base-Backbone interact. energy: -1.969 local terms energy: -259.859973 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -73.488 Dist. restrs. and SS energy: -63.000 (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: -813.319851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.319851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.519851 (E_RNA) where: Base-Base interactions energy: -502.340 where: short stacking energy: -199.009 Base-Backbone interact. energy: -1.465 local terms energy: -244.715174 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -58.245 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -782.187423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.187423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.187423 (E_RNA) where: Base-Base interactions energy: -499.716 where: short stacking energy: -220.373 Base-Backbone interact. energy: 0.197 local terms energy: -246.668917 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -74.717 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -712.116363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.116363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.116363 (E_RNA) where: Base-Base interactions energy: -430.849 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.690 local terms energy: -217.577331 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: -63.000 (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: 217 Temperature: 1.150000 Total energy: -652.697507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.697507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.897507 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -158.795 Base-Backbone interact. energy: 0.408 local terms energy: -209.154027 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.168 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -590.499046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.499046 (E_RNA) where: Base-Base interactions energy: -322.815 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.390 local terms energy: -204.294425 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: -63.000 (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: 217 Temperature: 1.250000 Total energy: -523.482829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.482829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.682829 (E_RNA) where: Base-Base interactions energy: -282.260 where: short stacking energy: -133.063 Base-Backbone interact. energy: 1.535 local terms energy: -177.957206 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -30.134 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: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -467.144347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.144347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.344347 (E_RNA) where: Base-Base interactions energy: -221.168 where: short stacking energy: -91.463 Base-Backbone interact. energy: -1.034 local terms energy: -180.142418 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -19.519 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -422.464012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.464012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.664012 (E_RNA) where: Base-Base interactions energy: -211.664 where: short stacking energy: -101.168 Base-Backbone interact. energy: 1.539 local terms energy: -147.539249 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -17.453 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: 218 Temperature: 0.900000 Total energy: -865.368261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.368261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.568261 (E_RNA) where: Base-Base interactions energy: -553.079 where: short stacking energy: -223.601 Base-Backbone interact. energy: -0.615 local terms energy: -246.873820 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -63.458 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: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -850.409209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.409209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.609209 (E_RNA) where: Base-Base interactions energy: -527.971 where: short stacking energy: -226.180 Base-Backbone interact. energy: -1.599 local terms energy: -256.039070 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -70.155 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -803.553915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.553915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.353915 (E_RNA) where: Base-Base interactions energy: -522.468 where: short stacking energy: -222.242 Base-Backbone interact. energy: -0.248 local terms energy: -246.638137 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -73.884 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -789.023156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.023156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.023156 (E_RNA) where: Base-Base interactions energy: -512.900 where: short stacking energy: -198.471 Base-Backbone interact. energy: -0.854 local terms energy: -212.268704 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -55.708 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -660.484098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.484098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.684098 (E_RNA) where: Base-Base interactions energy: -382.293 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.715 local terms energy: -212.675624 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -39.474 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -684.162913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.162913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.162913 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -181.612 Base-Backbone interact. energy: 0.739 local terms energy: -209.559288 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: -63.000 (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: 218 Temperature: 1.200000 Total energy: -664.102319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.102319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302319 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -173.980 Base-Backbone interact. energy: 0.143 local terms energy: -199.434750 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -42.688 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: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -565.212046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.412046 (E_RNA) where: Base-Base interactions energy: -309.779 where: short stacking energy: -115.075 Base-Backbone interact. energy: 1.370 local terms energy: -192.002995 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -26.241 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -469.370269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.370269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.170269 (E_RNA) where: Base-Base interactions energy: -239.958 where: short stacking energy: -118.921 Base-Backbone interact. energy: 1.569 local terms energy: -169.782011 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: -61.200 (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: 218 Temperature: 1.350000 Total energy: -470.566160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.566160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.166160 (E_RNA) where: Base-Base interactions energy: -249.460 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.697 local terms energy: -161.009429 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -23.947 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: 219 Temperature: 0.900000 Total energy: -860.394301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.394301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.594301 (E_RNA) where: Base-Base interactions energy: -546.570 where: short stacking energy: -215.119 Base-Backbone interact. energy: -1.806 local terms energy: -247.218666 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -63.538 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: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -851.778102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.778102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.978102 (E_RNA) where: Base-Base interactions energy: -541.400 where: short stacking energy: -219.215 Base-Backbone interact. energy: -0.238 local terms energy: -245.340178 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -68.250 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -819.308924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.308924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.308924 (E_RNA) where: Base-Base interactions energy: -545.070 where: short stacking energy: -238.127 Base-Backbone interact. energy: -1.354 local terms energy: -236.884994 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -71.421 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -786.434713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.434713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.434713 (E_RNA) where: Base-Base interactions energy: -496.895 where: short stacking energy: -197.564 Base-Backbone interact. energy: -2.207 local terms energy: -224.333232 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -664.790101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.790101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.990101 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.813 local terms energy: -226.138226 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -49.051 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -643.019980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.019980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019980 (E_RNA) where: Base-Base interactions energy: -364.651 where: short stacking energy: -170.494 Base-Backbone interact. energy: -1.074 local terms energy: -214.295524 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: -63.000 (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: 219 Temperature: 1.200000 Total energy: -618.055592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.055592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.055592 (E_RNA) where: Base-Base interactions energy: -361.232 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.110 local terms energy: -193.712873 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: -63.000 (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: 219 Temperature: 1.250000 Total energy: -523.101253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.101253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.101253 (E_RNA) where: Base-Base interactions energy: -282.445 where: short stacking energy: -120.436 Base-Backbone interact. energy: -0.241 local terms energy: -177.415242 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -470.360420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.360420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.360420 (E_RNA) where: Base-Base interactions energy: -238.455 where: short stacking energy: -106.440 Base-Backbone interact. energy: -1.088 local terms energy: -167.817164 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: -63.000 (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: 219 Temperature: 1.350000 Total energy: -420.278354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.278354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.478354 (E_RNA) where: Base-Base interactions energy: -213.025 where: short stacking energy: -93.003 Base-Backbone interact. energy: 0.236 local terms energy: -142.689429 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -4.703 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -860.151032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.151032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.351032 (E_RNA) where: Base-Base interactions energy: -533.158 where: short stacking energy: -232.894 Base-Backbone interact. energy: -0.470 local terms energy: -261.722529 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -71.152 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: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -849.250041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.250041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.450041 (E_RNA) where: Base-Base interactions energy: -540.269 where: short stacking energy: -230.056 Base-Backbone interact. energy: -1.774 local terms energy: -242.406639 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -63.693 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: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -813.261431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.261431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.461431 (E_RNA) where: Base-Base interactions energy: -494.902 where: short stacking energy: -207.024 Base-Backbone interact. energy: -1.917 local terms energy: -251.642363 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -61.818 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: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -796.575321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.575321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.575321 (E_RNA) where: Base-Base interactions energy: -525.563 where: short stacking energy: -225.175 Base-Backbone interact. energy: -0.422 local terms energy: -234.589620 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -74.989 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: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -634.794047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.794047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994047 (E_RNA) where: Base-Base interactions energy: -356.369 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.200 local terms energy: -213.424811 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -35.354 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -609.827490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.827490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.027490 (E_RNA) where: Base-Base interactions energy: -352.687 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.075 local terms energy: -192.266352 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -33.247 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -596.811239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.811239 (E_RNA) where: Base-Base interactions energy: -345.847 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.610 local terms energy: -187.354310 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: -63.000 (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: 220 Temperature: 1.250000 Total energy: -518.116012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.116012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.716012 (E_RNA) where: Base-Base interactions energy: -284.100 where: short stacking energy: -112.545 Base-Backbone interact. energy: 0.379 local terms energy: -174.994462 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -28.571 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: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -447.592861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.592861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.592861 (E_RNA) where: Base-Base interactions energy: -215.979 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.041 local terms energy: -168.573041 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -421.818974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.818974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.818974 (E_RNA) where: Base-Base interactions energy: -226.986 where: short stacking energy: -87.803 Base-Backbone interact. energy: 1.442 local terms energy: -133.275363 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: -63.000 (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: 221 Temperature: 0.900000 Total energy: -876.373618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.373618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.173618 (E_RNA) where: Base-Base interactions energy: -553.066 where: short stacking energy: -239.583 Base-Backbone interact. energy: 1.208 local terms energy: -263.315521 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -75.264 Dist. restrs. and SS energy: -61.200 (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: 221 Temperature: 0.950000 Total energy: -857.785658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.785658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.985658 (E_RNA) where: Base-Base interactions energy: -541.059 where: short stacking energy: -216.078 Base-Backbone interact. energy: -1.969 local terms energy: -249.958130 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -66.315 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: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -797.935551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.935551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.135551 (E_RNA) where: Base-Base interactions energy: -507.678 where: short stacking energy: -194.896 Base-Backbone interact. energy: -0.993 local terms energy: -224.464553 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -58.826 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -777.933036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.933036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.733036 (E_RNA) where: Base-Base interactions energy: -499.056 where: short stacking energy: -222.971 Base-Backbone interact. energy: -0.365 local terms energy: -244.311594 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -73.515 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -658.314491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.314491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514491 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.223 local terms energy: -223.034678 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -41.461 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: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -656.195270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.195270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195270 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -169.094 Base-Backbone interact. energy: -1.397 local terms energy: -211.325806 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: -63.000 (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: 221 Temperature: 1.200000 Total energy: -620.313718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.313718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313718 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.457 local terms energy: -198.455120 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: -63.000 (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: 221 Temperature: 1.250000 Total energy: -534.230726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.230726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.430726 (E_RNA) where: Base-Base interactions energy: -299.991 where: short stacking energy: -129.615 Base-Backbone interact. energy: -2.147 local terms energy: -167.292799 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -22.656 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -471.888913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.888913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.888913 (E_RNA) where: Base-Base interactions energy: -240.900 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.590 local terms energy: -167.399488 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -428.944937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.944937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.344937 (E_RNA) where: Base-Base interactions energy: -222.251 where: short stacking energy: -109.536 Base-Backbone interact. energy: 3.257 local terms energy: -152.350817 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -18.503 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -877.249788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.249788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.249788 (E_RNA) where: Base-Base interactions energy: -541.756 where: short stacking energy: -237.884 Base-Backbone interact. energy: -0.891 local terms energy: -271.603501 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: -63.000 (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: 222 Temperature: 0.950000 Total energy: -847.294382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.294382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.494382 (E_RNA) where: Base-Base interactions energy: -531.109 where: short stacking energy: -192.215 Base-Backbone interact. energy: -0.556 local terms energy: -250.829712 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -58.505 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -790.388339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.388339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.388339 (E_RNA) where: Base-Base interactions energy: -515.254 where: short stacking energy: -221.341 Base-Backbone interact. energy: -2.735 local terms energy: -236.399274 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -67.989 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: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -806.608215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.608215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.808215 (E_RNA) where: Base-Base interactions energy: -490.731 where: short stacking energy: -206.164 Base-Backbone interact. energy: -0.926 local terms energy: -250.151579 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -59.456 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -664.099737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.099737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.299737 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -167.239 Base-Backbone interact. energy: 0.579 local terms energy: -215.662546 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -45.157 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: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -633.319859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.319859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.319859 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.429 local terms energy: -195.753777 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: -63.000 (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: 222 Temperature: 1.200000 Total energy: -625.244289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.244289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444289 (E_RNA) where: Base-Base interactions energy: -359.071 where: short stacking energy: -145.000 Base-Backbone interact. energy: 0.981 local terms energy: -202.354247 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -31.201 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -580.034762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.034762 (E_RNA) where: Base-Base interactions energy: -326.266 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.425 local terms energy: -190.343116 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: -63.000 (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: 222 Temperature: 1.300000 Total energy: -468.513179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.513179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.713179 (E_RNA) where: Base-Base interactions energy: -231.217 where: short stacking energy: -109.511 Base-Backbone interact. energy: -2.744 local terms energy: -169.752234 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -21.009 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -412.987174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.987174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.187174 (E_RNA) where: Base-Base interactions energy: -207.161 where: short stacking energy: -95.604 Base-Backbone interact. energy: 4.099 local terms energy: -154.125316 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -9.620 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: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -862.931081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.931081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.131081 (E_RNA) where: Base-Base interactions energy: -547.488 where: short stacking energy: -226.911 Base-Backbone interact. energy: -0.894 local terms energy: -249.748664 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -76.127 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -852.045759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.045759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.245759 (E_RNA) where: Base-Base interactions energy: -543.255 where: short stacking energy: -218.712 Base-Backbone interact. energy: -0.091 local terms energy: -243.899473 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -68.052 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -812.439401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.439401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.439401 (E_RNA) where: Base-Base interactions energy: -510.182 where: short stacking energy: -212.918 Base-Backbone interact. energy: -0.600 local terms energy: -265.657185 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -75.667 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: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -809.196475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.196475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.396475 (E_RNA) where: Base-Base interactions energy: -509.258 where: short stacking energy: -192.549 Base-Backbone interact. energy: -0.547 local terms energy: -234.590747 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -58.645 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -657.720097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.720097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920097 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.190 local terms energy: -203.006333 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -41.024 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -647.421596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.421596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621596 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.500 local terms energy: -204.842889 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -42.000 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -622.311249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.311249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311249 (E_RNA) where: Base-Base interactions energy: -352.144 where: short stacking energy: -167.278 Base-Backbone interact. energy: -1.077 local terms energy: -206.089825 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: -63.000 (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: 223 Temperature: 1.250000 Total energy: -580.857484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.057484 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -151.568 Base-Backbone interact. energy: 4.969 local terms energy: -161.044619 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -39.395 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -464.474741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.474741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.474741 (E_RNA) where: Base-Base interactions energy: -224.492 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.433 local terms energy: -176.549182 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -438.753698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.753698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.953698 (E_RNA) where: Base-Base interactions energy: -209.544 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.710 local terms energy: -163.699654 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -18.103 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: 224 Temperature: 0.900000 Total energy: -863.884145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.884145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.884145 (E_RNA) where: Base-Base interactions energy: -545.828 where: short stacking energy: -223.342 Base-Backbone interact. energy: 0.942 local terms energy: -255.998570 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -62.461 Dist. restrs. and SS energy: -63.000 (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: 224 Temperature: 0.950000 Total energy: -844.270020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.270020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.070020 (E_RNA) where: Base-Base interactions energy: -534.996 where: short stacking energy: -217.469 Base-Backbone interact. energy: -1.220 local terms energy: -246.854444 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: -61.200 (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: 224 Temperature: 1.000000 Total energy: -807.984881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.984881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.784881 (E_RNA) where: Base-Base interactions energy: -515.881 where: short stacking energy: -216.897 Base-Backbone interact. energy: -0.545 local terms energy: -257.359212 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -78.247 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: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -775.926606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.926606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.126606 (E_RNA) where: Base-Base interactions energy: -483.674 where: short stacking energy: -191.190 Base-Backbone interact. energy: -1.230 local terms energy: -226.222520 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -60.641 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -683.781518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.781518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.981518 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -163.778 Base-Backbone interact. energy: 0.254 local terms energy: -213.681885 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -43.081 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -661.417817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.417817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417817 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -170.814 Base-Backbone interact. energy: -1.253 local terms energy: -215.765276 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: -63.000 (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: 224 Temperature: 1.200000 Total energy: -560.206033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.206033 (E_RNA) where: Base-Base interactions energy: -312.270 where: short stacking energy: -141.499 Base-Backbone interact. energy: 0.324 local terms energy: -185.260358 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: -63.000 (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: 224 Temperature: 1.250000 Total energy: -560.368774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.368774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.168774 (E_RNA) where: Base-Base interactions energy: -323.044 where: short stacking energy: -132.466 Base-Backbone interact. energy: 1.981 local terms energy: -178.105664 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -443.270043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.270043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.270043 (E_RNA) where: Base-Base interactions energy: -217.092 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.836 local terms energy: -162.341713 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: -63.000 (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: 224 Temperature: 1.350000 Total energy: -431.239954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.239954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.439954 (E_RNA) where: Base-Base interactions energy: -211.879 where: short stacking energy: -82.154 Base-Backbone interact. energy: 0.822 local terms energy: -155.383682 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -10.016 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: 225 Temperature: 0.900000 Total energy: -872.707404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.707404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.907404 (E_RNA) where: Base-Base interactions energy: -547.054 where: short stacking energy: -204.043 Base-Backbone interact. energy: -1.126 local terms energy: -259.726621 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -66.027 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: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -850.512499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.512499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.512499 (E_RNA) where: Base-Base interactions energy: -536.208 where: short stacking energy: -211.946 Base-Backbone interact. energy: -1.038 local terms energy: -250.266818 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: -63.000 (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: 225 Temperature: 1.000000 Total energy: -817.239580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.239580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.239580 (E_RNA) where: Base-Base interactions energy: -520.979 where: short stacking energy: -223.759 Base-Backbone interact. energy: -0.547 local terms energy: -259.713837 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -74.145 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -762.590246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.590246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.790246 (E_RNA) where: Base-Base interactions energy: -470.810 where: short stacking energy: -179.632 Base-Backbone interact. energy: 2.089 local terms energy: -229.069999 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -57.380 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: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -642.804974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.804974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.004974 (E_RNA) where: Base-Base interactions energy: -355.310 where: short stacking energy: -156.998 Base-Backbone interact. energy: -1.009 local terms energy: -221.685708 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -46.200 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: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -626.713378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513378 (E_RNA) where: Base-Base interactions energy: -353.231 where: short stacking energy: -168.612 Base-Backbone interact. energy: 0.275 local terms energy: -221.557589 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.553 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: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -594.716795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.716795 (E_RNA) where: Base-Base interactions energy: -347.313 where: short stacking energy: -146.699 Base-Backbone interact. energy: 2.530 local terms energy: -186.934459 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -487.118653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.118653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.918653 (E_RNA) where: Base-Base interactions energy: -269.206 where: short stacking energy: -122.057 Base-Backbone interact. energy: -0.387 local terms energy: -156.325891 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: -61.200 (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: 225 Temperature: 1.300000 Total energy: -557.988145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.988145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.188145 (E_RNA) where: Base-Base interactions energy: -311.346 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.392 local terms energy: -181.450822 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -36.328 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -442.493253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.493253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.293253 (E_RNA) where: Base-Base interactions energy: -236.119 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.801 local terms energy: -144.373085 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -14.885 Dist. restrs. and SS energy: -61.200 (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: 226 Temperature: 0.900000 Total energy: -860.490221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.490221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.690221 (E_RNA) where: Base-Base interactions energy: -554.250 where: short stacking energy: -205.317 Base-Backbone interact. energy: 3.764 local terms energy: -245.204108 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -59.084 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: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -835.816932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.816932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.616932 (E_RNA) where: Base-Base interactions energy: -519.120 where: short stacking energy: -231.172 Base-Backbone interact. energy: -1.183 local terms energy: -254.313983 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: -61.200 (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: 226 Temperature: 1.000000 Total energy: -806.567548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.567548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.567548 (E_RNA) where: Base-Base interactions energy: -534.279 where: short stacking energy: -228.495 Base-Backbone interact. energy: -0.442 local terms energy: -235.846714 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -67.630 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -745.997653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.997653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.197653 (E_RNA) where: Base-Base interactions energy: -467.119 where: short stacking energy: -183.259 Base-Backbone interact. energy: -0.917 local terms energy: -213.161282 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -46.409 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -667.118151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.118151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118151 (E_RNA) where: Base-Base interactions energy: -401.960 where: short stacking energy: -178.823 Base-Backbone interact. energy: -0.217 local terms energy: -201.941128 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: -63.000 (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: 226 Temperature: 1.150000 Total energy: -628.364852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.364852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564852 (E_RNA) where: Base-Base interactions energy: -364.081 where: short stacking energy: -162.786 Base-Backbone interact. energy: -1.337 local terms energy: -198.147031 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -40.610 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -583.473591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.473591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673591 (E_RNA) where: Base-Base interactions energy: -317.743 where: short stacking energy: -123.350 Base-Backbone interact. energy: -2.374 local terms energy: -198.556623 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -34.469 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: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -455.843298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.843298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.043298 (E_RNA) where: Base-Base interactions energy: -225.258 where: short stacking energy: -106.914 Base-Backbone interact. energy: -1.253 local terms energy: -164.532623 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -18.944 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -530.905370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.905370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.105370 (E_RNA) where: Base-Base interactions energy: -284.326 where: short stacking energy: -130.159 Base-Backbone interact. energy: 1.212 local terms energy: -182.991351 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -30.810 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -453.408080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.408080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.408080 (E_RNA) where: Base-Base interactions energy: -236.049 where: short stacking energy: -105.398 Base-Backbone interact. energy: 0.444 local terms energy: -154.803261 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: -63.000 (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: 227 Temperature: 0.900000 Total energy: -875.534440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.534440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.734440 (E_RNA) where: Base-Base interactions energy: -568.869 where: short stacking energy: -225.524 Base-Backbone interact. energy: -1.308 local terms energy: -240.557032 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -65.090 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -827.996725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.996725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.196725 (E_RNA) where: Base-Base interactions energy: -507.018 where: short stacking energy: -211.999 Base-Backbone interact. energy: -1.088 local terms energy: -255.090199 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -61.690 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -811.061024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.061024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.061024 (E_RNA) where: Base-Base interactions energy: -527.079 where: short stacking energy: -224.694 Base-Backbone interact. energy: -1.332 local terms energy: -246.650112 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -69.165 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: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -739.297552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.297552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.297552 (E_RNA) where: Base-Base interactions energy: -450.408 where: short stacking energy: -179.152 Base-Backbone interact. energy: -0.793 local terms energy: -225.096707 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: -63.000 (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: 227 Temperature: 1.100000 Total energy: -705.521797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.521797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.721797 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -189.846 Base-Backbone interact. energy: -0.343 local terms energy: -216.860127 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -58.968 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -658.120960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.120960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120960 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.477 local terms energy: -216.650030 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: -63.000 (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: 227 Temperature: 1.200000 Total energy: -552.213125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.213125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.213125 (E_RNA) where: Base-Base interactions energy: -300.432 where: short stacking energy: -122.529 Base-Backbone interact. energy: -0.533 local terms energy: -188.248096 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: -63.000 (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: 227 Temperature: 1.250000 Total energy: -512.704978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.704978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.904978 (E_RNA) where: Base-Base interactions energy: -287.501 where: short stacking energy: -124.311 Base-Backbone interact. energy: -0.088 local terms energy: -160.316801 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -22.784 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -445.154248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.154248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.354248 (E_RNA) where: Base-Base interactions energy: -217.169 where: short stacking energy: -97.251 Base-Backbone interact. energy: -1.378 local terms energy: -161.806866 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -8.952 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -496.649691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.649691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.449691 (E_RNA) where: Base-Base interactions energy: -293.601 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.563 local terms energy: -141.285838 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: -61.200 (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: 228 Temperature: 0.900000 Total energy: -866.685496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.685496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.885496 (E_RNA) where: Base-Base interactions energy: -549.691 where: short stacking energy: -229.721 Base-Backbone interact. energy: -0.500 local terms energy: -251.694049 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -67.928 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: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -834.927201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.927201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.127201 (E_RNA) where: Base-Base interactions energy: -515.111 where: short stacking energy: -211.617 Base-Backbone interact. energy: -1.994 local terms energy: -253.022641 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -67.938 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -812.202749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.202749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.202749 (E_RNA) where: Base-Base interactions energy: -538.581 where: short stacking energy: -216.713 Base-Backbone interact. energy: -1.117 local terms energy: -236.504852 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -69.357 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: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -739.395847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.395847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.595847 (E_RNA) where: Base-Base interactions energy: -466.069 where: short stacking energy: -178.428 Base-Backbone interact. energy: -0.716 local terms energy: -207.810966 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -48.841 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: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -722.437012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.437012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.437012 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -184.637 Base-Backbone interact. energy: -0.364 local terms energy: -229.844157 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: -63.000 (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: 228 Temperature: 1.150000 Total energy: -669.753112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.753112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753112 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -180.856 Base-Backbone interact. energy: -0.943 local terms energy: -223.254513 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: -63.000 (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: 228 Temperature: 1.200000 Total energy: -569.684688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.684688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684688 (E_RNA) where: Base-Base interactions energy: -321.477 where: short stacking energy: -133.275 Base-Backbone interact. energy: -1.734 local terms energy: -183.473549 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: -63.000 (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: 228 Temperature: 1.250000 Total energy: -494.299503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.499503 (E_RNA) where: Base-Base interactions energy: -268.026 where: short stacking energy: -110.411 Base-Backbone interact. energy: -1.781 local terms energy: -159.692370 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -23.672 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -467.058677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.058677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.058677 (E_RNA) where: Base-Base interactions energy: -237.817 where: short stacking energy: -106.944 Base-Backbone interact. energy: 0.109 local terms energy: -166.351492 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -448.842487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.842487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.642487 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -123.600 Base-Backbone interact. energy: -1.904 local terms energy: -141.292476 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: -61.200 (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: 229 Temperature: 0.900000 Total energy: -887.343184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.343184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.543184 (E_RNA) where: Base-Base interactions energy: -555.467 where: short stacking energy: -231.971 Base-Backbone interact. energy: -1.671 local terms energy: -265.404711 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -72.875 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -829.716625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.716625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.716625 (E_RNA) where: Base-Base interactions energy: -504.093 where: short stacking energy: -232.072 Base-Backbone interact. energy: -0.495 local terms energy: -262.128053 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -69.618 Dist. restrs. and SS energy: -63.000 (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: 229 Temperature: 1.000000 Total energy: -803.519029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.519029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.519029 (E_RNA) where: Base-Base interactions energy: -526.485 where: short stacking energy: -205.618 Base-Backbone interact. energy: 0.766 local terms energy: -241.799378 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -75.937 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -732.103999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.103999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.103999 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -178.849 Base-Backbone interact. energy: -0.977 local terms energy: -230.731415 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: -63.000 (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: 229 Temperature: 1.100000 Total energy: -709.903294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.903294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.903294 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -171.780 Base-Backbone interact. energy: -3.463 local terms energy: -211.650545 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: -63.000 (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: 229 Temperature: 1.150000 Total energy: -657.526758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.526758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.726758 (E_RNA) where: Base-Base interactions energy: -381.242 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.665 local terms energy: -210.820202 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -57.592 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -656.756656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.756656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956656 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.188 local terms energy: -196.255074 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -42.137 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -465.932643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.932643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.132643 (E_RNA) where: Base-Base interactions energy: -236.636 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.819 local terms energy: -163.677024 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -10.923 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -445.628526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.628526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.428526 (E_RNA) where: Base-Base interactions energy: -216.802 where: short stacking energy: -97.310 Base-Backbone interact. energy: -1.491 local terms energy: -166.134917 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -462.452202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.452202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.452202 (E_RNA) where: Base-Base interactions energy: -229.368 where: short stacking energy: -101.628 Base-Backbone interact. energy: 0.348 local terms energy: -170.432241 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: -63.000 (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: 230 Temperature: 0.900000 Total energy: -886.743936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.743936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.943936 (E_RNA) where: Base-Base interactions energy: -563.532 where: short stacking energy: -227.011 Base-Backbone interact. energy: -1.846 local terms energy: -256.565816 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -67.447 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: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -840.718564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.718564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.518564 (E_RNA) where: Base-Base interactions energy: -535.249 where: short stacking energy: -224.308 Base-Backbone interact. energy: -0.377 local terms energy: -243.892872 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: -61.200 (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: 230 Temperature: 1.000000 Total energy: -818.848558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.848558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.848558 (E_RNA) where: Base-Base interactions energy: -531.510 where: short stacking energy: -231.641 Base-Backbone interact. energy: -1.009 local terms energy: -250.329044 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -75.362 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -767.808335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.808335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.008335 (E_RNA) where: Base-Base interactions energy: -453.041 where: short stacking energy: -205.232 Base-Backbone interact. energy: -0.476 local terms energy: -249.490917 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -68.662 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -733.376764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.376764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.576764 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.541 local terms energy: -225.403323 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -45.192 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: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -657.126848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.126848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326848 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -168.074 Base-Backbone interact. energy: 0.709 local terms energy: -197.988332 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -45.412 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -596.505606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.705606 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -135.048 Base-Backbone interact. energy: -2.343 local terms energy: -187.789648 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -29.644 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -484.070153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.070153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.270153 (E_RNA) where: Base-Base interactions energy: -246.694 where: short stacking energy: -106.178 Base-Backbone interact. energy: -0.735 local terms energy: -171.840778 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -9.613 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -465.942725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.942725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.142725 (E_RNA) where: Base-Base interactions energy: -247.890 where: short stacking energy: -111.870 Base-Backbone interact. energy: 0.497 local terms energy: -153.749771 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -13.387 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -445.535332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.535332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.735332 (E_RNA) where: Base-Base interactions energy: -233.693 where: short stacking energy: -89.477 Base-Backbone interact. energy: -0.881 local terms energy: -146.161140 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -5.597 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: 231 Temperature: 0.900000 Total energy: -880.656459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.656459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.856459 (E_RNA) where: Base-Base interactions energy: -565.734 where: short stacking energy: -222.894 Base-Backbone interact. energy: -1.852 local terms energy: -248.270896 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -61.979 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: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -862.629368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.629368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.829368 (E_RNA) where: Base-Base interactions energy: -539.268 where: short stacking energy: -231.628 Base-Backbone interact. energy: -0.066 local terms energy: -258.496274 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -71.767 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: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -823.242365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.242365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.242365 (E_RNA) where: Base-Base interactions energy: -521.126 where: short stacking energy: -223.529 Base-Backbone interact. energy: -0.495 local terms energy: -265.620636 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -75.981 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -763.526293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.526293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.526293 (E_RNA) where: Base-Base interactions energy: -466.840 where: short stacking energy: -197.823 Base-Backbone interact. energy: 1.153 local terms energy: -234.838738 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: -63.000 (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: 231 Temperature: 1.100000 Total energy: -731.034592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.034592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.234592 (E_RNA) where: Base-Base interactions energy: -455.486 where: short stacking energy: -180.490 Base-Backbone interact. energy: -1.736 local terms energy: -209.012539 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -44.361 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: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -658.876714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.876714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076714 (E_RNA) where: Base-Base interactions energy: -383.832 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.320 local terms energy: -209.924461 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -50.783 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -572.276376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.476376 (E_RNA) where: Base-Base interactions energy: -325.993 where: short stacking energy: -147.508 Base-Backbone interact. energy: -2.188 local terms energy: -179.294970 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -38.780 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -511.012983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.012983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.212983 (E_RNA) where: Base-Base interactions energy: -273.215 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.720 local terms energy: -172.277361 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -21.999 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -481.526549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.526549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.326549 (E_RNA) where: Base-Base interactions energy: -256.974 where: short stacking energy: -101.731 Base-Backbone interact. energy: 0.170 local terms energy: -163.523119 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: -61.200 (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: 231 Temperature: 1.350000 Total energy: -443.551907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.551907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.551907 (E_RNA) where: Base-Base interactions energy: -226.213 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.939 local terms energy: -153.400093 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: -63.000 (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: 232 Temperature: 0.900000 Total energy: -879.296016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.296016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.496016 (E_RNA) where: Base-Base interactions energy: -564.425 where: short stacking energy: -222.892 Base-Backbone interact. energy: -3.488 local terms energy: -246.582932 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -64.386 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: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -822.857881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.857881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.857881 (E_RNA) where: Base-Base interactions energy: -522.450 where: short stacking energy: -210.929 Base-Backbone interact. energy: -0.147 local terms energy: -237.261069 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: -63.000 (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: 232 Temperature: 1.000000 Total energy: -817.889600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.889600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.889600 (E_RNA) where: Base-Base interactions energy: -527.291 where: short stacking energy: -226.189 Base-Backbone interact. energy: -0.621 local terms energy: -253.977258 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -77.917 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -749.669087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.669087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.869087 (E_RNA) where: Base-Base interactions energy: -460.330 where: short stacking energy: -201.909 Base-Backbone interact. energy: -0.908 local terms energy: -223.630951 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -62.216 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -703.447274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.447274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.647274 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.824 local terms energy: -226.488701 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -53.376 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -665.761807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.761807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.761807 (E_RNA) where: Base-Base interactions energy: -385.135 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.566 local terms energy: -217.060431 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: -63.000 (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: 232 Temperature: 1.200000 Total energy: -616.820531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.820531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.020531 (E_RNA) where: Base-Base interactions energy: -345.977 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.707 local terms energy: -205.335719 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -37.980 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: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -469.897129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.897129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.697129 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -114.799 Base-Backbone interact. energy: -1.194 local terms energy: -165.660491 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: -61.200 (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: 232 Temperature: 1.300000 Total energy: -447.863565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.863565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063565 (E_RNA) where: Base-Base interactions energy: -221.139 where: short stacking energy: -98.213 Base-Backbone interact. energy: -1.413 local terms energy: -160.511284 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -12.758 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -420.241477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.241477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.241477 (E_RNA) where: Base-Base interactions energy: -196.645 where: short stacking energy: -86.396 Base-Backbone interact. energy: -1.357 local terms energy: -159.239977 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: -63.000 (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: 233 Temperature: 0.900000 Total energy: -875.417080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.417080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.417080 (E_RNA) where: Base-Base interactions energy: -554.960 where: short stacking energy: -220.403 Base-Backbone interact. energy: -1.535 local terms energy: -255.921615 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -69.736 Dist. restrs. and SS energy: -63.000 (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: 233 Temperature: 0.950000 Total energy: -846.961679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.961679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.161679 (E_RNA) where: Base-Base interactions energy: -532.425 where: short stacking energy: -237.478 Base-Backbone interact. energy: -0.103 local terms energy: -249.634114 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -68.165 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -816.560271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.560271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.560271 (E_RNA) where: Base-Base interactions energy: -525.648 where: short stacking energy: -230.585 Base-Backbone interact. energy: -1.039 local terms energy: -253.873896 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -79.846 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -735.953164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.953164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.153164 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -193.594 Base-Backbone interact. energy: -0.210 local terms energy: -229.057355 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -63.828 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -692.790491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.790491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.990491 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -161.875 Base-Backbone interact. energy: 1.194 local terms energy: -225.473659 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -45.369 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: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -646.415690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.415690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415690 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.930 local terms energy: -194.454852 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: -63.000 (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: 233 Temperature: 1.200000 Total energy: -624.068645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.068645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268645 (E_RNA) where: Base-Base interactions energy: -359.762 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.422 local terms energy: -199.084989 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -45.308 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: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -470.887066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.887066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.087066 (E_RNA) where: Base-Base interactions energy: -234.033 where: short stacking energy: -104.214 Base-Backbone interact. energy: 1.447 local terms energy: -173.500530 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -29.251 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: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -460.435174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.435174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.435174 (E_RNA) where: Base-Base interactions energy: -240.345 where: short stacking energy: -109.917 Base-Backbone interact. energy: -0.825 local terms energy: -156.265858 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: -63.000 (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: 233 Temperature: 1.350000 Total energy: -436.424282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.424282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.624282 (E_RNA) where: Base-Base interactions energy: -217.312 where: short stacking energy: -95.956 Base-Backbone interact. energy: -2.107 local terms energy: -152.205667 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -10.466 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: 234 Temperature: 0.900000 Total energy: -876.765684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.765684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.965684 (E_RNA) where: Base-Base interactions energy: -563.510 where: short stacking energy: -221.153 Base-Backbone interact. energy: 0.336 local terms energy: -248.791986 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -65.068 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -850.132769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.132769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.332769 (E_RNA) where: Base-Base interactions energy: -530.130 where: short stacking energy: -220.405 Base-Backbone interact. energy: -0.218 local terms energy: -254.985062 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -74.217 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -816.362093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.362093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.362093 (E_RNA) where: Base-Base interactions energy: -519.587 where: short stacking energy: -229.119 Base-Backbone interact. energy: 1.085 local terms energy: -261.860142 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -74.667 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -720.533279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.533279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.533279 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -169.718 Base-Backbone interact. energy: 0.661 local terms energy: -233.721938 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: -63.000 (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: 234 Temperature: 1.100000 Total energy: -675.479048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.479048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.479048 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -173.444 Base-Backbone interact. energy: -1.626 local terms energy: -211.506902 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: -63.000 (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: 234 Temperature: 1.150000 Total energy: -678.317344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.317344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.517344 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -174.769 Base-Backbone interact. energy: 0.688 local terms energy: -195.342992 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -45.208 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: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -637.174362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.174362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174362 (E_RNA) where: Base-Base interactions energy: -372.366 where: short stacking energy: -156.208 Base-Backbone interact. energy: 3.312 local terms energy: -205.120617 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: -63.000 (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: -472.669995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.269995 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.737 local terms energy: -172.456990 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -17.697 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -446.713330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.713330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.513330 (E_RNA) where: Base-Base interactions energy: -209.532 where: short stacking energy: -90.414 Base-Backbone interact. energy: -1.442 local terms energy: -174.539612 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: -61.200 (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: 234 Temperature: 1.350000 Total energy: -398.812956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.812956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.012956 (E_RNA) where: Base-Base interactions energy: -196.572 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.013 local terms energy: -146.427489 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -6.286 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: 235 Temperature: 0.900000 Total energy: -879.305711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.305711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.505711 (E_RNA) where: Base-Base interactions energy: -582.214 where: short stacking energy: -227.420 Base-Backbone interact. energy: -1.535 local terms energy: -230.756800 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -66.832 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: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -827.596205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.596205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.596205 (E_RNA) where: Base-Base interactions energy: -521.193 where: short stacking energy: -226.225 Base-Backbone interact. energy: -1.479 local terms energy: -241.924175 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: -63.000 (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: 235 Temperature: 1.000000 Total energy: -827.413709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.413709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.413709 (E_RNA) where: Base-Base interactions energy: -528.247 where: short stacking energy: -228.706 Base-Backbone interact. energy: -0.333 local terms energy: -262.834258 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -58.302 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -76.136 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -730.753793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.753793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.953793 (E_RNA) where: Base-Base interactions energy: -442.881 where: short stacking energy: -184.609 Base-Backbone interact. energy: -2.155 local terms energy: -220.917792 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -58.182 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: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -670.269121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.269121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.269121 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.790 local terms energy: -214.370825 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: -63.000 (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: 235 Temperature: 1.150000 Total energy: -653.349678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.349678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549678 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -152.423 Base-Backbone interact. energy: -1.179 local terms energy: -206.517602 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -40.257 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -614.908013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.908013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.108013 (E_RNA) where: Base-Base interactions energy: -364.631 where: short stacking energy: -140.675 Base-Backbone interact. energy: -1.789 local terms energy: -183.687843 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -40.860 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: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -494.236737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.036737 (E_RNA) where: Base-Base interactions energy: -268.945 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.583 local terms energy: -163.508956 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: -61.200 (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: 235 Temperature: 1.300000 Total energy: -442.218101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.418101 (E_RNA) where: Base-Base interactions energy: -204.202 where: short stacking energy: -96.317 Base-Backbone interact. energy: -1.095 local terms energy: -172.121263 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -21.886 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: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -416.466267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.466267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.666267 (E_RNA) where: Base-Base interactions energy: -207.950 where: short stacking energy: -87.815 Base-Backbone interact. energy: 0.322 local terms energy: -144.038176 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -2.822 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: 236 Temperature: 0.900000 Total energy: -880.862616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.862616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.062616 (E_RNA) where: Base-Base interactions energy: -561.340 where: short stacking energy: -209.355 Base-Backbone interact. energy: -0.678 local terms energy: -254.045265 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -62.131 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: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -850.419766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.419766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.619766 (E_RNA) where: Base-Base interactions energy: -523.963 where: short stacking energy: -219.470 Base-Backbone interact. energy: -0.647 local terms energy: -261.009809 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -65.581 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -805.159909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.159909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.159909 (E_RNA) where: Base-Base interactions energy: -521.856 where: short stacking energy: -222.214 Base-Backbone interact. energy: 2.825 local terms energy: -250.128782 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -76.790 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -758.149903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.149903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.149903 (E_RNA) where: Base-Base interactions energy: -458.013 where: short stacking energy: -209.284 Base-Backbone interact. energy: 0.994 local terms energy: -238.131178 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: -63.000 (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: 236 Temperature: 1.100000 Total energy: -688.539863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.539863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.139863 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -183.866 Base-Backbone interact. energy: -0.052 local terms energy: -218.856964 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -56.076 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: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -656.571132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.571132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.571132 (E_RNA) where: Base-Base interactions energy: -373.544 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.616 local terms energy: -219.411511 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: -63.000 (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: 236 Temperature: 1.200000 Total energy: -626.679887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.679887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879887 (E_RNA) where: Base-Base interactions energy: -370.483 where: short stacking energy: -152.304 Base-Backbone interact. energy: -2.159 local terms energy: -189.238131 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -40.775 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: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -515.615484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.615484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.815484 (E_RNA) where: Base-Base interactions energy: -266.555 where: short stacking energy: -117.587 Base-Backbone interact. energy: -0.201 local terms energy: -184.059145 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -26.425 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: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -460.434746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.434746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.634746 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.851 local terms energy: -158.409471 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -21.259 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -446.483367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.483367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.483367 (E_RNA) where: Base-Base interactions energy: -230.980 where: short stacking energy: -88.823 Base-Backbone interact. energy: -1.000 local terms energy: -151.502947 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: -63.000 (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: 237 Temperature: 0.900000 Total energy: -868.813936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.813936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.013936 (E_RNA) where: Base-Base interactions energy: -550.096 where: short stacking energy: -207.114 Base-Backbone interact. energy: -0.697 local terms energy: -253.221232 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -62.077 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -841.817579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.817579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.817579 (E_RNA) where: Base-Base interactions energy: -527.290 where: short stacking energy: -212.474 Base-Backbone interact. energy: -0.639 local terms energy: -250.888170 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: -63.000 (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: 237 Temperature: 1.000000 Total energy: -826.576812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.576812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.376812 (E_RNA) where: Base-Base interactions energy: -527.105 where: short stacking energy: -221.252 Base-Backbone interact. energy: 0.052 local terms energy: -265.323798 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -77.597 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -790.337673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.337673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.337673 (E_RNA) where: Base-Base interactions energy: -466.637 where: short stacking energy: -205.422 Base-Backbone interact. energy: -2.024 local terms energy: -258.676598 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -71.442 Dist. restrs. and SS energy: -63.000 (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: 237 Temperature: 1.100000 Total energy: -670.803425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.803425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.803425 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -179.619 Base-Backbone interact. energy: 0.270 local terms energy: -207.885853 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: -63.000 (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: 237 Temperature: 1.150000 Total energy: -730.273489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.273489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.273489 (E_RNA) where: Base-Base interactions energy: -449.246 where: short stacking energy: -202.086 Base-Backbone interact. energy: -1.086 local terms energy: -216.941120 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: -63.000 (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: 237 Temperature: 1.200000 Total energy: -630.156001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.156001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.356001 (E_RNA) where: Base-Base interactions energy: -361.691 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.772 local terms energy: -202.893755 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -47.164 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: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -503.428012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.428012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.628012 (E_RNA) where: Base-Base interactions energy: -248.638 where: short stacking energy: -115.265 Base-Backbone interact. energy: -1.698 local terms energy: -188.292206 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -27.986 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: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -460.180989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.180989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.180989 (E_RNA) where: Base-Base interactions energy: -232.106 where: short stacking energy: -97.514 Base-Backbone interact. energy: -1.698 local terms energy: -163.376360 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: -63.000 (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: 237 Temperature: 1.350000 Total energy: -414.545202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.545202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.545202 (E_RNA) where: Base-Base interactions energy: -197.126 where: short stacking energy: -83.870 Base-Backbone interact. energy: 1.396 local terms energy: -155.815112 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: -63.000 (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: 238 Temperature: 0.900000 Total energy: -858.587761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.587761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.587761 (E_RNA) where: Base-Base interactions energy: -554.692 where: short stacking energy: -197.123 Base-Backbone interact. energy: 0.804 local terms energy: -241.699514 where: bonds (distance) C4'-P energy: -49.375 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: -63.000 (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: 238 Temperature: 0.950000 Total energy: -847.594123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.594123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.794123 (E_RNA) where: Base-Base interactions energy: -536.778 where: short stacking energy: -212.635 Base-Backbone interact. energy: -1.006 local terms energy: -245.009929 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -63.470 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -823.333811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.333811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.333811 (E_RNA) where: Base-Base interactions energy: -522.957 where: short stacking energy: -228.670 Base-Backbone interact. energy: -1.544 local terms energy: -262.831920 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -78.489 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -762.756132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.756132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.956132 (E_RNA) where: Base-Base interactions energy: -462.193 where: short stacking energy: -198.085 Base-Backbone interact. energy: -1.342 local terms energy: -234.421060 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -63.865 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -748.706674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.706674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.706674 (E_RNA) where: Base-Base interactions energy: -468.895 where: short stacking energy: -209.456 Base-Backbone interact. energy: 1.074 local terms energy: -217.885559 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: -63.000 (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: 238 Temperature: 1.150000 Total energy: -653.154453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.154453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.354453 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.812 local terms energy: -194.723521 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -42.687 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -594.540595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.540595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.540595 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -155.749 Base-Backbone interact. energy: 0.353 local terms energy: -192.054830 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -471.098983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.098983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.298983 (E_RNA) where: Base-Base interactions energy: -231.744 where: short stacking energy: -110.814 Base-Backbone interact. energy: -0.896 local terms energy: -173.659014 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -15.199 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: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -464.269776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.269776 (E_RNA) where: Base-Base interactions energy: -246.736 where: short stacking energy: -103.023 Base-Backbone interact. energy: 1.271 local terms energy: -155.805166 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: -63.000 (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: 238 Temperature: 1.350000 Total energy: -451.268693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.268693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.668693 (E_RNA) where: Base-Base interactions energy: -215.592 where: short stacking energy: -101.541 Base-Backbone interact. energy: -1.153 local terms energy: -176.923991 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -19.748 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: 239 Temperature: 0.900000 Total energy: -874.492485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.492485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.692485 (E_RNA) where: Base-Base interactions energy: -559.583 where: short stacking energy: -208.010 Base-Backbone interact. energy: 0.877 local terms energy: -250.986442 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -60.893 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: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -828.500187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.500187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.500187 (E_RNA) where: Base-Base interactions energy: -542.001 where: short stacking energy: -238.703 Base-Backbone interact. energy: -0.405 local terms energy: -250.094610 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -80.178 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -821.537461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.537461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.537461 (E_RNA) where: Base-Base interactions energy: -517.126 where: short stacking energy: -207.247 Base-Backbone interact. energy: -0.647 local terms energy: -240.764340 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: -63.000 (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: 239 Temperature: 1.050000 Total energy: -763.468588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.468588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.668588 (E_RNA) where: Base-Base interactions energy: -463.055 where: short stacking energy: -206.847 Base-Backbone interact. energy: -0.780 local terms energy: -234.833768 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -62.900 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: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -754.501264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.501264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.701264 (E_RNA) where: Base-Base interactions energy: -484.023 where: short stacking energy: -207.535 Base-Backbone interact. energy: -0.288 local terms energy: -205.389746 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -57.875 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -592.026705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026705 (E_RNA) where: Base-Base interactions energy: -319.220 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.732 local terms energy: -209.074339 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: -63.000 (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: 239 Temperature: 1.200000 Total energy: -601.139870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.139870 (E_RNA) where: Base-Base interactions energy: -343.230 where: short stacking energy: -145.035 Base-Backbone interact. energy: -1.322 local terms energy: -193.587829 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -476.443887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.443887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.443887 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -98.610 Base-Backbone interact. energy: -1.243 local terms energy: -168.219809 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: -63.000 (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: 239 Temperature: 1.300000 Total energy: -438.157892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.157892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.157892 (E_RNA) where: Base-Base interactions energy: -200.535 where: short stacking energy: -89.442 Base-Backbone interact. energy: -0.404 local terms energy: -174.219430 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: -63.000 (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: 239 Temperature: 1.350000 Total energy: -449.576674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.576674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.776674 (E_RNA) where: Base-Base interactions energy: -228.726 where: short stacking energy: -106.980 Base-Backbone interact. energy: -1.079 local terms energy: -154.972147 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -18.620 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: 240 Temperature: 0.900000 Total energy: -872.949501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.949501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.149501 (E_RNA) where: Base-Base interactions energy: -561.865 where: short stacking energy: -226.176 Base-Backbone interact. energy: 2.172 local terms energy: -248.456526 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -63.922 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: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -833.941622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.941622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.941622 (E_RNA) where: Base-Base interactions energy: -527.682 where: short stacking energy: -231.588 Base-Backbone interact. energy: -0.750 local terms energy: -269.510413 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -80.969 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -823.795976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.795976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.995976 (E_RNA) where: Base-Base interactions energy: -517.246 where: short stacking energy: -213.797 Base-Backbone interact. energy: -0.812 local terms energy: -240.937822 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -71.587 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -750.610200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.610200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.810200 (E_RNA) where: Base-Base interactions energy: -446.156 where: short stacking energy: -204.112 Base-Backbone interact. energy: 0.053 local terms energy: -239.707312 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -65.281 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -763.254505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.254505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.454505 (E_RNA) where: Base-Base interactions energy: -468.293 where: short stacking energy: -203.835 Base-Backbone interact. energy: -0.125 local terms energy: -230.036556 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -63.693 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -600.444531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044531 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.223 local terms energy: -197.363006 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -37.807 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: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -616.683520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.683520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.883520 (E_RNA) where: Base-Base interactions energy: -353.869 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.871 local terms energy: -197.143730 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -43.548 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: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -475.917685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.917685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.917685 (E_RNA) where: Base-Base interactions energy: -239.680 where: short stacking energy: -113.260 Base-Backbone interact. energy: -0.474 local terms energy: -172.763254 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: -63.000 (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: 240 Temperature: 1.300000 Total energy: -456.664039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.664039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.864039 (E_RNA) where: Base-Base interactions energy: -226.209 where: short stacking energy: -100.992 Base-Backbone interact. energy: -1.490 local terms energy: -164.165772 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -17.121 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -434.545387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.545387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.545387 (E_RNA) where: Base-Base interactions energy: -223.466 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.853 local terms energy: -147.226374 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: -63.000 (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: 241 Temperature: 0.900000 Total energy: -881.239186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.239186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.439186 (E_RNA) where: Base-Base interactions energy: -567.839 where: short stacking energy: -211.510 Base-Backbone interact. energy: -2.318 local terms energy: -246.281540 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -62.898 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -827.619855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.619855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.619855 (E_RNA) where: Base-Base interactions energy: -535.125 where: short stacking energy: -225.566 Base-Backbone interact. energy: -0.204 local terms energy: -256.291367 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -80.450 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: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -811.577684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.577684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.777684 (E_RNA) where: Base-Base interactions energy: -517.583 where: short stacking energy: -209.502 Base-Backbone interact. energy: -0.829 local terms energy: -228.364848 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -63.202 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -784.982952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.982952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.182952 (E_RNA) where: Base-Base interactions energy: -479.812 where: short stacking energy: -201.524 Base-Backbone interact. energy: -0.099 local terms energy: -240.271278 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -63.202 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -715.445109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.445109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.445109 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -191.151 Base-Backbone interact. energy: 0.049 local terms energy: -222.150599 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: -63.000 (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: 241 Temperature: 1.150000 Total energy: -615.692480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.692480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.692480 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -142.472 Base-Backbone interact. energy: -0.447 local terms energy: -184.623564 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: -63.000 (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: 241 Temperature: 1.200000 Total energy: -634.454329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.454329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654329 (E_RNA) where: Base-Base interactions energy: -358.407 where: short stacking energy: -150.094 Base-Backbone interact. energy: 0.236 local terms energy: -211.483862 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -33.635 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -466.442433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.442433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.442433 (E_RNA) where: Base-Base interactions energy: -240.706 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.454 local terms energy: -162.282306 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -482.168931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.168931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.368931 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.223 local terms energy: -171.913875 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -21.478 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -443.955149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.955149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.955149 (E_RNA) where: Base-Base interactions energy: -201.672 where: short stacking energy: -95.302 Base-Backbone interact. energy: -0.221 local terms energy: -179.062330 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: -63.000 (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: 242 Temperature: 0.900000 Total energy: -886.432575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.432575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.632575 (E_RNA) where: Base-Base interactions energy: -562.132 where: short stacking energy: -222.771 Base-Backbone interact. energy: -1.176 local terms energy: -258.324204 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -67.561 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: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -846.180090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.180090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.180090 (E_RNA) where: Base-Base interactions energy: -550.303 where: short stacking energy: -241.018 Base-Backbone interact. energy: 0.729 local terms energy: -260.606069 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -79.389 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: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -826.247299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.247299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.447299 (E_RNA) where: Base-Base interactions energy: -524.707 where: short stacking energy: -212.434 Base-Backbone interact. energy: -0.493 local terms energy: -236.247018 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -64.771 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -775.858074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.858074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.058074 (E_RNA) where: Base-Base interactions energy: -482.732 where: short stacking energy: -210.084 Base-Backbone interact. energy: 0.395 local terms energy: -228.720961 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -62.938 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -654.767658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.767658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967658 (E_RNA) where: Base-Base interactions energy: -380.095 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.258 local terms energy: -209.614578 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.885 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -630.660779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.660779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660779 (E_RNA) where: Base-Base interactions energy: -352.640 where: short stacking energy: -164.072 Base-Backbone interact. energy: 0.183 local terms energy: -215.203591 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: -63.000 (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: 242 Temperature: 1.200000 Total energy: -624.371706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.371706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.571706 (E_RNA) where: Base-Base interactions energy: -374.782 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.639 local terms energy: -184.150897 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -42.957 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -482.508504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.508504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.508504 (E_RNA) where: Base-Base interactions energy: -261.856 where: short stacking energy: -108.094 Base-Backbone interact. energy: -0.364 local terms energy: -157.288620 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: -63.000 (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: 242 Temperature: 1.300000 Total energy: -467.534479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.534479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.534479 (E_RNA) where: Base-Base interactions energy: -247.906 where: short stacking energy: -126.700 Base-Backbone interact. energy: -0.942 local terms energy: -155.686038 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -415.158202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.158202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.358202 (E_RNA) where: Base-Base interactions energy: -214.783 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.816 local terms energy: -134.758372 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -3.225 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: 243 Temperature: 0.900000 Total energy: -879.833263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.833263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.033263 (E_RNA) where: Base-Base interactions energy: -550.474 where: short stacking energy: -223.013 Base-Backbone interact. energy: -0.902 local terms energy: -263.656540 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -70.271 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -850.808117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.808117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.008117 (E_RNA) where: Base-Base interactions energy: -535.415 where: short stacking energy: -218.550 Base-Backbone interact. energy: 1.524 local terms energy: -252.116906 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -70.428 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -825.757755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.757755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.757755 (E_RNA) where: Base-Base interactions energy: -548.559 where: short stacking energy: -227.236 Base-Backbone interact. energy: 0.247 local terms energy: -241.445610 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -73.664 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: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -803.988796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.988796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.988796 (E_RNA) where: Base-Base interactions energy: -512.258 where: short stacking energy: -217.432 Base-Backbone interact. energy: 0.839 local terms energy: -229.569705 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -64.839 Dist. restrs. and SS energy: -63.000 (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: 243 Temperature: 1.100000 Total energy: -706.683123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.683123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.483123 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -182.705 Base-Backbone interact. energy: -2.089 local terms energy: -218.904841 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: -61.200 (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: 243 Temperature: 1.150000 Total energy: -644.772421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.772421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972421 (E_RNA) where: Base-Base interactions energy: -377.020 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.729 local terms energy: -202.223718 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -32.895 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -583.769408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.769408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.969408 (E_RNA) where: Base-Base interactions energy: -332.701 where: short stacking energy: -140.836 Base-Backbone interact. energy: -0.656 local terms energy: -185.612612 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.681 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -464.505542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.505542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.705542 (E_RNA) where: Base-Base interactions energy: -245.082 where: short stacking energy: -95.111 Base-Backbone interact. energy: 7.862 local terms energy: -162.484967 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -9.204 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -459.109620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.109620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.109620 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.689 local terms energy: -159.262599 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -434.438146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.438146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.238146 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -95.858 Base-Backbone interact. energy: -1.762 local terms energy: -156.340391 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: -61.200 (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: 244 Temperature: 0.900000 Total energy: -883.275181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.275181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.475181 (E_RNA) where: Base-Base interactions energy: -570.451 where: short stacking energy: -220.995 Base-Backbone interact. energy: 0.631 local terms energy: -248.655570 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -68.934 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -836.402931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.402931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.602931 (E_RNA) where: Base-Base interactions energy: -530.896 where: short stacking energy: -226.675 Base-Backbone interact. energy: 0.071 local terms energy: -240.777204 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -70.175 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -818.006221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.006221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.806221 (E_RNA) where: Base-Base interactions energy: -530.046 where: short stacking energy: -223.880 Base-Backbone interact. energy: -0.419 local terms energy: -253.341202 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -74.744 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: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -792.645277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.645277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.645277 (E_RNA) where: Base-Base interactions energy: -478.842 where: short stacking energy: -223.439 Base-Backbone interact. energy: -1.504 local terms energy: -249.299093 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -72.736 Dist. restrs. and SS energy: -63.000 (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: 244 Temperature: 1.100000 Total energy: -680.398254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.398254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.598254 (E_RNA) where: Base-Base interactions energy: -402.045 where: short stacking energy: -178.375 Base-Backbone interact. energy: -0.509 local terms energy: -213.043614 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -51.749 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -615.445549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.445549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445549 (E_RNA) where: Base-Base interactions energy: -360.162 where: short stacking energy: -147.956 Base-Backbone interact. energy: 0.660 local terms energy: -192.942859 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: -63.000 (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: 244 Temperature: 1.200000 Total energy: -559.032959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.032959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.232959 (E_RNA) where: Base-Base interactions energy: -314.635 where: short stacking energy: -147.466 Base-Backbone interact. energy: 0.096 local terms energy: -179.694343 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -38.204 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -465.131876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.131876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.131876 (E_RNA) where: Base-Base interactions energy: -239.614 where: short stacking energy: -103.908 Base-Backbone interact. energy: -0.728 local terms energy: -161.789524 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -468.387198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.387198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.387198 (E_RNA) where: Base-Base interactions energy: -241.037 where: short stacking energy: -123.025 Base-Backbone interact. energy: 0.321 local terms energy: -164.671355 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: -63.000 (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: 244 Temperature: 1.350000 Total energy: -460.287557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.287557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.087557 (E_RNA) where: Base-Base interactions energy: -224.895 where: short stacking energy: -109.473 Base-Backbone interact. energy: 1.747 local terms energy: -175.939714 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: -61.200 (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: 245 Temperature: 0.900000 Total energy: -884.379807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.379807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.579807 (E_RNA) where: Base-Base interactions energy: -569.627 where: short stacking energy: -215.691 Base-Backbone interact. energy: -0.669 local terms energy: -249.283407 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -68.529 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -818.148409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.148409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.948409 (E_RNA) where: Base-Base interactions energy: -526.007 where: short stacking energy: -216.150 Base-Backbone interact. energy: -0.421 local terms energy: -257.520694 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -63.788 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -841.566133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.566133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.766133 (E_RNA) where: Base-Base interactions energy: -513.095 where: short stacking energy: -212.857 Base-Backbone interact. energy: -0.245 local terms energy: -263.426634 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -70.097 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -802.219017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.219017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.219017 (E_RNA) where: Base-Base interactions energy: -496.077 where: short stacking energy: -225.318 Base-Backbone interact. energy: 0.245 local terms energy: -243.386949 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: -63.000 (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: 245 Temperature: 1.100000 Total energy: -692.638517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.638517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.838517 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -181.950 Base-Backbone interact. energy: -0.961 local terms energy: -210.469980 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -58.908 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -600.406386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.406386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.206386 (E_RNA) where: Base-Base interactions energy: -321.253 where: short stacking energy: -146.658 Base-Backbone interact. energy: -2.683 local terms energy: -215.270840 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: -61.200 (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: 245 Temperature: 1.200000 Total energy: -562.576395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.776395 (E_RNA) where: Base-Base interactions energy: -305.263 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.877 local terms energy: -191.636047 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -31.309 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -481.231518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.231518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.231518 (E_RNA) where: Base-Base interactions energy: -261.231 where: short stacking energy: -125.347 Base-Backbone interact. energy: 2.212 local terms energy: -159.212453 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -472.205803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.205803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.405803 (E_RNA) where: Base-Base interactions energy: -251.322 where: short stacking energy: -111.525 Base-Backbone interact. energy: 2.281 local terms energy: -158.364279 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -18.993 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -430.557836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.557836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.557836 (E_RNA) where: Base-Base interactions energy: -201.896 where: short stacking energy: -95.790 Base-Backbone interact. energy: 2.035 local terms energy: -167.697449 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: -63.000 (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: 246 Temperature: 0.900000 Total energy: -882.844052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.844052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.044052 (E_RNA) where: Base-Base interactions energy: -554.815 where: short stacking energy: -218.341 Base-Backbone interact. energy: -1.324 local terms energy: -261.904357 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -64.053 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -830.330786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.330786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.130786 (E_RNA) where: Base-Base interactions energy: -542.693 where: short stacking energy: -231.518 Base-Backbone interact. energy: 0.163 local terms energy: -253.601570 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -73.291 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -822.356337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.356337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.356337 (E_RNA) where: Base-Base interactions energy: -505.862 where: short stacking energy: -222.212 Base-Backbone interact. energy: -0.651 local terms energy: -252.843350 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: -63.000 (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: -794.708297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.708297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.908297 (E_RNA) where: Base-Base interactions energy: -481.007 where: short stacking energy: -210.536 Base-Backbone interact. energy: -0.961 local terms energy: -247.939836 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -69.771 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: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -695.115204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.115204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.115204 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -198.452 Base-Backbone interact. energy: -0.463 local terms energy: -220.914403 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: -63.000 (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: 246 Temperature: 1.150000 Total energy: -620.199129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.199129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399129 (E_RNA) where: Base-Base interactions energy: -353.788 where: short stacking energy: -144.262 Base-Backbone interact. energy: -2.534 local terms energy: -199.076481 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -34.533 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -541.989740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.989740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.189740 (E_RNA) where: Base-Base interactions energy: -304.483 where: short stacking energy: -119.545 Base-Backbone interact. energy: 0.203 local terms energy: -172.909612 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -24.533 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -460.515346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.515346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.515346 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -106.364 Base-Backbone interact. energy: -1.623 local terms energy: -167.945894 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: -63.000 (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: 246 Temperature: 1.300000 Total energy: -448.592491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.592491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.192491 (E_RNA) where: Base-Base interactions energy: -226.812 where: short stacking energy: -104.388 Base-Backbone interact. energy: -1.874 local terms energy: -160.505962 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -15.667 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -443.523148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.523148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.723148 (E_RNA) where: Base-Base interactions energy: -213.287 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.499 local terms energy: -164.937191 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -13.632 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: 247 Temperature: 0.900000 Total energy: -887.642667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.642667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.642667 (E_RNA) where: Base-Base interactions energy: -571.046 where: short stacking energy: -225.697 Base-Backbone interact. energy: -0.951 local terms energy: -252.645996 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: -63.000 (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: 247 Temperature: 0.950000 Total energy: -826.613875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.813875 (E_RNA) where: Base-Base interactions energy: -525.779 where: short stacking energy: -227.137 Base-Backbone interact. energy: -0.544 local terms energy: -235.490768 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -68.793 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -805.935857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.935857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.735857 (E_RNA) where: Base-Base interactions energy: -513.574 where: short stacking energy: -209.972 Base-Backbone interact. energy: -0.667 local terms energy: -257.494490 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -73.802 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -763.282141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.282141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.882141 (E_RNA) where: Base-Base interactions energy: -466.866 where: short stacking energy: -197.429 Base-Backbone interact. energy: -0.170 local terms energy: -236.846271 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -62.604 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -712.411277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.411277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.611277 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -200.898 Base-Backbone interact. energy: -0.432 local terms energy: -219.520481 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -59.067 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -602.837754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.037754 (E_RNA) where: Base-Base interactions energy: -336.260 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.291 local terms energy: -201.486342 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -31.953 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -533.371665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.371665 (E_RNA) where: Base-Base interactions energy: -287.412 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.298 local terms energy: -182.662313 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: -63.000 (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: 247 Temperature: 1.250000 Total energy: -450.175562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.175562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.375562 (E_RNA) where: Base-Base interactions energy: -210.627 where: short stacking energy: -95.660 Base-Backbone interact. energy: -1.226 local terms energy: -173.523065 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -14.373 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: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -491.805350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.805350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.605350 (E_RNA) where: Base-Base interactions energy: -256.830 where: short stacking energy: -114.590 Base-Backbone interact. energy: -0.653 local terms energy: -173.122745 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -448.724194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.724194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.524194 (E_RNA) where: Base-Base interactions energy: -233.946 where: short stacking energy: -100.426 Base-Backbone interact. energy: 3.667 local terms energy: -157.245344 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: -61.200 (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: 248 Temperature: 0.900000 Total energy: -889.270855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.270855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.470855 (E_RNA) where: Base-Base interactions energy: -569.357 where: short stacking energy: -226.902 Base-Backbone interact. energy: -1.437 local terms energy: -253.676299 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -59.336 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -66.529 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -836.458358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.458358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.658358 (E_RNA) where: Base-Base interactions energy: -513.063 where: short stacking energy: -228.155 Base-Backbone interact. energy: 1.654 local terms energy: -260.249482 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -73.830 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -814.132830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.132830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.932830 (E_RNA) where: Base-Base interactions energy: -521.610 where: short stacking energy: -226.050 Base-Backbone interact. energy: -1.632 local terms energy: -256.691469 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -74.354 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -788.768497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.768497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.968497 (E_RNA) where: Base-Base interactions energy: -476.423 where: short stacking energy: -193.567 Base-Backbone interact. energy: 0.980 local terms energy: -248.525208 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -61.712 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -727.861807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.861807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.061807 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -193.108 Base-Backbone interact. energy: 0.078 local terms energy: -235.741810 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -60.389 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -622.299068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.299068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.499068 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -152.993 Base-Backbone interact. energy: -1.554 local terms energy: -191.828606 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -39.965 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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -592.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.386214 (E_RNA) where: Base-Base interactions energy: -350.803 where: short stacking energy: -138.295 Base-Backbone interact. energy: 1.236 local terms energy: -177.819427 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -38.764 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -454.843190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.843190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.043190 (E_RNA) where: Base-Base interactions energy: -217.861 where: short stacking energy: -101.030 Base-Backbone interact. energy: -1.819 local terms energy: -170.363445 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -15.312 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -500.531778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.531778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.731778 (E_RNA) where: Base-Base interactions energy: -272.462 where: short stacking energy: -125.640 Base-Backbone interact. energy: 2.869 local terms energy: -166.139619 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -28.054 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: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -428.851349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.851349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.651349 (E_RNA) where: Base-Base interactions energy: -211.614 where: short stacking energy: -101.961 Base-Backbone interact. energy: -0.470 local terms energy: -155.567264 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: -61.200 (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: 249 Temperature: 0.900000 Total energy: -883.811027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.811027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.811027 (E_RNA) where: Base-Base interactions energy: -573.096 where: short stacking energy: -226.503 Base-Backbone interact. energy: 0.257 local terms energy: -247.971689 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: -63.000 (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: 249 Temperature: 0.950000 Total energy: -825.653623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.653623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.653623 (E_RNA) where: Base-Base interactions energy: -542.347 where: short stacking energy: -230.758 Base-Backbone interact. energy: -0.944 local terms energy: -246.361882 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -69.693 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -815.761167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.761167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.761167 (E_RNA) where: Base-Base interactions energy: -499.779 where: short stacking energy: -220.503 Base-Backbone interact. energy: -0.426 local terms energy: -252.556741 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -72.661 Dist. restrs. and SS energy: -63.000 (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: 249 Temperature: 1.050000 Total energy: -770.694253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.694253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.694253 (E_RNA) where: Base-Base interactions energy: -467.025 where: short stacking energy: -199.717 Base-Backbone interact. energy: -0.103 local terms energy: -240.566584 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: -63.000 (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: 249 Temperature: 1.100000 Total energy: -702.435006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.435006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.435006 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -192.803 Base-Backbone interact. energy: -0.143 local terms energy: -215.199409 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: -63.000 (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: 249 Temperature: 1.150000 Total energy: -602.297266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297266 (E_RNA) where: Base-Base interactions energy: -330.947 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.426 local terms energy: -207.923941 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: -63.000 (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: 249 Temperature: 1.200000 Total energy: -615.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.299104 (E_RNA) where: Base-Base interactions energy: -363.547 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.159 local terms energy: -186.593093 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -32.044 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -481.707096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.707096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.507096 (E_RNA) where: Base-Base interactions energy: -237.563 where: short stacking energy: -100.858 Base-Backbone interact. energy: -1.276 local terms energy: -181.668293 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: -61.200 (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: 249 Temperature: 1.300000 Total energy: -479.160226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.160226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.960226 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.246 local terms energy: -154.346122 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -426.225423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.225423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.425423 (E_RNA) where: Base-Base interactions energy: -225.650 where: short stacking energy: -100.475 Base-Backbone interact. energy: -1.140 local terms energy: -134.634933 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -20.398 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: 250 Temperature: 0.900000 Total energy: -887.035435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.035435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.635435 (E_RNA) where: Base-Base interactions energy: -571.641 where: short stacking energy: -235.512 Base-Backbone interact. energy: 1.615 local terms energy: -257.610024 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -68.420 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: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -828.733539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.733539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.733539 (E_RNA) where: Base-Base interactions energy: -545.091 where: short stacking energy: -248.778 Base-Backbone interact. energy: -0.081 local terms energy: -247.560960 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -76.693 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: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -786.134894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.134894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.334894 (E_RNA) where: Base-Base interactions energy: -481.780 where: short stacking energy: -221.141 Base-Backbone interact. energy: -0.346 local terms energy: -239.209032 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -65.988 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: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -782.550663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.550663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.750663 (E_RNA) where: Base-Base interactions energy: -470.146 where: short stacking energy: -220.736 Base-Backbone interact. energy: -0.995 local terms energy: -246.609865 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -65.719 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -707.067479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.067479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.267479 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -199.985 Base-Backbone interact. energy: -1.021 local terms energy: -226.271331 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -73.013 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -614.925204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.925204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725204 (E_RNA) where: Base-Base interactions energy: -344.855 where: short stacking energy: -152.410 Base-Backbone interact. energy: 0.120 local terms energy: -208.990815 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: -61.200 (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: 250 Temperature: 1.200000 Total energy: -631.581313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.581313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.581313 (E_RNA) where: Base-Base interactions energy: -367.425 where: short stacking energy: -158.417 Base-Backbone interact. energy: -3.664 local terms energy: -197.492451 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: -63.000 (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: 250 Temperature: 1.250000 Total energy: -465.884578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.884578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.884578 (E_RNA) where: Base-Base interactions energy: -225.673 where: short stacking energy: -90.773 Base-Backbone interact. energy: 0.400 local terms energy: -177.611520 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -449.834788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.834788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.034788 (E_RNA) where: Base-Base interactions energy: -204.485 where: short stacking energy: -95.809 Base-Backbone interact. energy: 0.207 local terms energy: -180.756245 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -12.114 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -429.921577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.921577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121577 (E_RNA) where: Base-Base interactions energy: -215.941 where: short stacking energy: -84.618 Base-Backbone interact. energy: 0.246 local terms energy: -149.426350 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -4.094 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: 251 Temperature: 0.900000 Total energy: -880.820843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.820843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.020843 (E_RNA) where: Base-Base interactions energy: -562.450 where: short stacking energy: -217.557 Base-Backbone interact. energy: -0.484 local terms energy: -253.086275 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -66.608 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -818.672434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.672434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.472434 (E_RNA) where: Base-Base interactions energy: -517.725 where: short stacking energy: -221.784 Base-Backbone interact. energy: -0.399 local terms energy: -266.348902 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -78.179 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: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -805.121890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.121890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.121890 (E_RNA) where: Base-Base interactions energy: -481.375 where: short stacking energy: -208.109 Base-Backbone interact. energy: -0.437 local terms energy: -260.309933 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: -63.000 (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: 251 Temperature: 1.050000 Total energy: -783.508593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.508593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.708593 (E_RNA) where: Base-Base interactions energy: -476.368 where: short stacking energy: -203.337 Base-Backbone interact. energy: -0.819 local terms energy: -241.521856 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -62.777 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -734.985007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.985007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.185007 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -200.394 Base-Backbone interact. energy: -0.138 local terms energy: -237.918080 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -67.153 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -629.582729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.582729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582729 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -146.137 Base-Backbone interact. energy: -0.775 local terms energy: -194.854432 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: -63.000 (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: 251 Temperature: 1.200000 Total energy: -596.689150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.689150 (E_RNA) where: Base-Base interactions energy: -339.805 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.571 local terms energy: -193.313604 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: -63.000 (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: 251 Temperature: 1.250000 Total energy: -493.238692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.238692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.038692 (E_RNA) where: Base-Base interactions energy: -256.298 where: short stacking energy: -130.489 Base-Backbone interact. energy: 0.821 local terms energy: -176.562012 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -437.167432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.167432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.367432 (E_RNA) where: Base-Base interactions energy: -215.073 where: short stacking energy: -98.813 Base-Backbone interact. energy: -0.859 local terms energy: -156.435119 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -10.798 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -437.086205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.086205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.086205 (E_RNA) where: Base-Base interactions energy: -226.784 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.777 local terms energy: -146.525339 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: -63.000 (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: 252 Temperature: 0.900000 Total energy: -894.052079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.052079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.252079 (E_RNA) where: Base-Base interactions energy: -570.975 where: short stacking energy: -219.705 Base-Backbone interact. energy: -1.783 local terms energy: -256.493857 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -64.903 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -829.989328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.989328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.789328 (E_RNA) where: Base-Base interactions energy: -552.579 where: short stacking energy: -237.491 Base-Backbone interact. energy: -1.345 local terms energy: -241.865250 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -72.317 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -810.898864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.898864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.098864 (E_RNA) where: Base-Base interactions energy: -493.990 where: short stacking energy: -216.698 Base-Backbone interact. energy: -1.729 local terms energy: -250.379665 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -71.735 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: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -782.534084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.534084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.534084 (E_RNA) where: Base-Base interactions energy: -480.865 where: short stacking energy: -199.360 Base-Backbone interact. energy: -0.964 local terms energy: -237.704923 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: -63.000 (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: 252 Temperature: 1.100000 Total energy: -716.111173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.111173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.311173 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -183.799 Base-Backbone interact. energy: 3.168 local terms energy: -237.120749 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -63.331 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: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -609.927513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.927513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.927513 (E_RNA) where: Base-Base interactions energy: -345.062 where: short stacking energy: -157.780 Base-Backbone interact. energy: -1.432 local terms energy: -200.433253 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: -63.000 (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: 252 Temperature: 1.200000 Total energy: -561.111869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.111869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711869 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.120 local terms energy: -181.123726 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -41.685 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: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -595.599960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.599960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.599960 (E_RNA) where: Base-Base interactions energy: -346.120 where: short stacking energy: -132.158 Base-Backbone interact. energy: 1.266 local terms energy: -187.746172 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: -63.000 (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: 252 Temperature: 1.300000 Total energy: -483.669302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.869302 (E_RNA) where: Base-Base interactions energy: -233.669 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.499 local terms energy: -184.701946 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -13.156 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -444.878875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.878875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.078875 (E_RNA) where: Base-Base interactions energy: -224.347 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.633 local terms energy: -155.098548 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -5.408 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: 253 Temperature: 0.900000 Total energy: -888.942549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.942549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.142549 (E_RNA) where: Base-Base interactions energy: -578.084 where: short stacking energy: -224.688 Base-Backbone interact. energy: 0.043 local terms energy: -246.100838 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -67.728 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -833.537571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.537571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.537571 (E_RNA) where: Base-Base interactions energy: -535.628 where: short stacking energy: -222.299 Base-Backbone interact. energy: -0.670 local terms energy: -261.240133 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -75.055 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: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -814.471752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.471752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.671752 (E_RNA) where: Base-Base interactions energy: -483.881 where: short stacking energy: -222.661 Base-Backbone interact. energy: -0.364 local terms energy: -265.427184 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -68.842 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -764.894297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.894297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.894297 (E_RNA) where: Base-Base interactions energy: -462.085 where: short stacking energy: -202.484 Base-Backbone interact. energy: -0.391 local terms energy: -239.417973 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: -63.000 (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: 253 Temperature: 1.100000 Total energy: -707.814903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.814903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.014903 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -181.462 Base-Backbone interact. energy: 0.322 local terms energy: -226.320740 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -50.203 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -585.693440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.693440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893440 (E_RNA) where: Base-Base interactions energy: -320.160 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.174 local terms energy: -200.559137 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -41.661 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -612.715611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.715611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.915611 (E_RNA) where: Base-Base interactions energy: -345.894 where: short stacking energy: -149.528 Base-Backbone interact. energy: -1.568 local terms energy: -200.454122 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -40.122 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -475.876271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.876271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.476271 (E_RNA) where: Base-Base interactions energy: -250.379 where: short stacking energy: -109.608 Base-Backbone interact. energy: 3.237 local terms energy: -169.334492 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -14.637 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -472.345198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.345198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.545198 (E_RNA) where: Base-Base interactions energy: -252.858 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.706 local terms energy: -153.980789 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -15.670 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -430.960223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.960223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.760223 (E_RNA) where: Base-Base interactions energy: -224.735 where: short stacking energy: -110.626 Base-Backbone interact. energy: -0.476 local terms energy: -144.550001 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: -61.200 (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: 254 Temperature: 0.900000 Total energy: -878.227799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.227799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.427799 (E_RNA) where: Base-Base interactions energy: -566.654 where: short stacking energy: -220.106 Base-Backbone interact. energy: -1.133 local terms energy: -245.641041 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -58.823 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -821.891567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.891567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.891567 (E_RNA) where: Base-Base interactions energy: -538.030 where: short stacking energy: -234.359 Base-Backbone interact. energy: -0.299 local terms energy: -247.562506 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -74.175 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -803.369542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.369542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.369542 (E_RNA) where: Base-Base interactions energy: -483.883 where: short stacking energy: -214.351 Base-Backbone interact. energy: -2.082 local terms energy: -254.404505 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: -63.000 (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: 254 Temperature: 1.050000 Total energy: -777.574397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.574397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.774397 (E_RNA) where: Base-Base interactions energy: -483.897 where: short stacking energy: -199.002 Base-Backbone interact. energy: -1.465 local terms energy: -227.412338 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -72.640 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -700.304961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.304961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.304961 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -190.101 Base-Backbone interact. energy: -0.144 local terms energy: -227.831644 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: -63.000 (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: 254 Temperature: 1.150000 Total energy: -647.083463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.083463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283463 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -159.676 Base-Backbone interact. energy: 1.447 local terms energy: -199.425209 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -41.950 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -521.115401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.115401 (E_RNA) where: Base-Base interactions energy: -279.247 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.902 local terms energy: -177.966936 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: -63.000 (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: 254 Temperature: 1.250000 Total energy: -613.763814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.763814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.963814 (E_RNA) where: Base-Base interactions energy: -361.757 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.445 local terms energy: -186.761080 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -28.714 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -461.867255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.867255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.667255 (E_RNA) where: Base-Base interactions energy: -227.398 where: short stacking energy: -109.256 Base-Backbone interact. energy: -0.920 local terms energy: -172.348757 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: -61.200 (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: 254 Temperature: 1.350000 Total energy: -455.592987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.592987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.792987 (E_RNA) where: Base-Base interactions energy: -234.085 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.265 local terms energy: -156.443077 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -27.669 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: 255 Temperature: 0.900000 Total energy: -888.987956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.987956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.187956 (E_RNA) where: Base-Base interactions energy: -575.732 where: short stacking energy: -239.172 Base-Backbone interact. energy: 0.607 local terms energy: -249.062618 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -70.834 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -833.583879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.583879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.383879 (E_RNA) where: Base-Base interactions energy: -558.385 where: short stacking energy: -233.285 Base-Backbone interact. energy: -0.303 local terms energy: -240.695919 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -77.066 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: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -805.623442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.623442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.823442 (E_RNA) where: Base-Base interactions energy: -497.446 where: short stacking energy: -220.574 Base-Backbone interact. energy: -0.318 local terms energy: -243.059769 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -66.298 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -785.825503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.825503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.625503 (E_RNA) where: Base-Base interactions energy: -479.666 where: short stacking energy: -211.487 Base-Backbone interact. energy: -0.699 local terms energy: -244.260242 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: -61.200 (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: 255 Temperature: 1.100000 Total energy: -684.674741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.674741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.274741 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -175.463 Base-Backbone interact. energy: 0.901 local terms energy: -217.827756 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -41.023 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -674.965251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.965251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.165251 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -174.079 Base-Backbone interact. energy: 1.359 local terms energy: -216.604410 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -50.888 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: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -529.178840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.178840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.378840 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -117.933 Base-Backbone interact. energy: 0.587 local terms energy: -185.065728 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -26.208 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: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -449.434287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.434287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.234287 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -97.878 Base-Backbone interact. energy: -2.761 local terms energy: -164.286612 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: -61.200 (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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -567.058407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.058407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858407 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -125.888 Base-Backbone interact. energy: 0.556 local terms energy: -172.770843 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: -61.200 (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: 255 Temperature: 1.350000 Total energy: -437.531729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.531729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.731729 (E_RNA) where: Base-Base interactions energy: -209.700 where: short stacking energy: -79.315 Base-Backbone interact. energy: 2.124 local terms energy: -165.155559 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -18.328 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: 256 Temperature: 0.900000 Total energy: -878.323535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.323535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.523535 (E_RNA) where: Base-Base interactions energy: -557.115 where: short stacking energy: -226.713 Base-Backbone interact. energy: -0.783 local terms energy: -255.625177 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -67.327 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -832.360891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.360891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.360891 (E_RNA) where: Base-Base interactions energy: -551.204 where: short stacking energy: -220.352 Base-Backbone interact. energy: -1.610 local terms energy: -243.546105 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -73.298 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -786.976486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.976486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.176486 (E_RNA) where: Base-Base interactions energy: -467.830 where: short stacking energy: -216.960 Base-Backbone interact. energy: 2.154 local terms energy: -256.499962 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -67.844 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -773.984189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.984189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.184189 (E_RNA) where: Base-Base interactions energy: -466.551 where: short stacking energy: -216.771 Base-Backbone interact. energy: -1.231 local terms energy: -241.402585 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -62.814 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: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -681.310765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.310765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.310765 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -165.440 Base-Backbone interact. energy: 0.839 local terms energy: -189.328041 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: -63.000 (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: 256 Temperature: 1.150000 Total energy: -696.435475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.435475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.635475 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -181.063 Base-Backbone interact. energy: -0.137 local terms energy: -221.875447 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -56.793 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -510.433681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.433681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.633681 (E_RNA) where: Base-Base interactions energy: -265.976 where: short stacking energy: -123.880 Base-Backbone interact. energy: -1.645 local terms energy: -178.012642 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -21.039 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -461.326441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.326441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.326441 (E_RNA) where: Base-Base interactions energy: -225.354 where: short stacking energy: -110.118 Base-Backbone interact. energy: -2.149 local terms energy: -170.823588 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: -63.000 (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: 256 Temperature: 1.300000 Total energy: -520.109327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.109327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.109327 (E_RNA) where: Base-Base interactions energy: -284.266 where: short stacking energy: -102.738 Base-Backbone interact. energy: -1.754 local terms energy: -171.089239 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: -63.000 (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: 256 Temperature: 1.350000 Total energy: -427.845921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.845921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.845921 (E_RNA) where: Base-Base interactions energy: -218.119 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.632 local terms energy: -146.094991 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: -63.000 (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: 257 Temperature: 0.900000 Total energy: -877.102163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.102163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.902163 (E_RNA) where: Base-Base interactions energy: -569.958 where: short stacking energy: -212.028 Base-Backbone interact. energy: -1.524 local terms energy: -244.420586 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: -61.200 (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: 257 Temperature: 0.950000 Total energy: -811.119734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.119734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.919734 (E_RNA) where: Base-Base interactions energy: -517.780 where: short stacking energy: -225.644 Base-Backbone interact. energy: 0.421 local terms energy: -259.560676 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -78.685 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -774.790098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.790098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.790098 (E_RNA) where: Base-Base interactions energy: -480.562 where: short stacking energy: -223.039 Base-Backbone interact. energy: -1.131 local terms energy: -230.097006 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: -63.000 (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: 257 Temperature: 1.050000 Total energy: -762.987368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.987368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.987368 (E_RNA) where: Base-Base interactions energy: -462.650 where: short stacking energy: -207.684 Base-Backbone interact. energy: -0.104 local terms energy: -237.233733 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: -63.000 (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: 257 Temperature: 1.100000 Total energy: -730.836388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.836388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.836388 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -189.443 Base-Backbone interact. energy: -1.226 local terms energy: -232.925828 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: -63.000 (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: 257 Temperature: 1.150000 Total energy: -690.809557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.809557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.009557 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -176.667 Base-Backbone interact. energy: -0.535 local terms energy: -205.855416 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -45.513 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -498.353182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.353182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.153182 (E_RNA) where: Base-Base interactions energy: -266.553 where: short stacking energy: -123.516 Base-Backbone interact. energy: 2.621 local terms energy: -173.222057 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: -61.200 (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: 257 Temperature: 1.250000 Total energy: -590.928882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.928882 (E_RNA) where: Base-Base interactions energy: -344.150 where: short stacking energy: -141.633 Base-Backbone interact. energy: -1.323 local terms energy: -182.455784 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: -63.000 (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: 257 Temperature: 1.300000 Total energy: -436.270009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.270009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.270009 (E_RNA) where: Base-Base interactions energy: -207.666 where: short stacking energy: -92.067 Base-Backbone interact. energy: 0.652 local terms energy: -166.256349 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: -63.000 (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: 257 Temperature: 1.350000 Total energy: -425.675624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.675624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.875624 (E_RNA) where: Base-Base interactions energy: -217.791 where: short stacking energy: -98.515 Base-Backbone interact. energy: 2.614 local terms energy: -145.698708 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -5.475 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: 258 Temperature: 0.900000 Total energy: -879.169492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.169492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.369492 (E_RNA) where: Base-Base interactions energy: -560.770 where: short stacking energy: -221.466 Base-Backbone interact. energy: -0.525 local terms energy: -253.074868 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -65.330 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: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -838.161359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.161359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.161359 (E_RNA) where: Base-Base interactions energy: -548.723 where: short stacking energy: -237.022 Base-Backbone interact. energy: 0.990 local terms energy: -254.428766 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -74.520 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -773.020163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.020163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.220163 (E_RNA) where: Base-Base interactions energy: -456.367 where: short stacking energy: -216.632 Base-Backbone interact. energy: -0.159 local terms energy: -251.693660 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -75.236 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -752.158856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.158856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.358856 (E_RNA) where: Base-Base interactions energy: -461.630 where: short stacking energy: -175.664 Base-Backbone interact. energy: -0.826 local terms energy: -224.903154 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -56.570 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -713.454262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.454262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.654262 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -192.796 Base-Backbone interact. energy: -0.908 local terms energy: -229.902311 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -59.783 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -668.117742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.117742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317742 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -180.149 Base-Backbone interact. energy: -1.285 local terms energy: -221.046833 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -56.570 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: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -615.437898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.437898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237898 (E_RNA) where: Base-Base interactions energy: -354.334 where: short stacking energy: -158.440 Base-Backbone interact. energy: 0.077 local terms energy: -199.981640 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: -61.200 (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: 258 Temperature: 1.250000 Total energy: -483.152818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.152818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.352818 (E_RNA) where: Base-Base interactions energy: -267.905 where: short stacking energy: -95.051 Base-Backbone interact. energy: -1.625 local terms energy: -148.822784 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -12.406 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -443.045885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.045885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.045885 (E_RNA) where: Base-Base interactions energy: -233.362 where: short stacking energy: -114.900 Base-Backbone interact. energy: -1.626 local terms energy: -145.058109 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: -63.000 (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: 258 Temperature: 1.350000 Total energy: -436.973949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.973949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.173949 (E_RNA) where: Base-Base interactions energy: -217.966 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.486 local terms energy: -153.721692 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -8.208 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: 259 Temperature: 0.900000 Total energy: -865.618271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.618271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.818271 (E_RNA) where: Base-Base interactions energy: -553.001 where: short stacking energy: -217.951 Base-Backbone interact. energy: -1.579 local terms energy: -246.238232 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -62.437 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: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -808.790752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.790752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.590752 (E_RNA) where: Base-Base interactions energy: -515.428 where: short stacking energy: -221.568 Base-Backbone interact. energy: -0.585 local terms energy: -258.577153 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -71.260 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -775.624397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.624397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.824397 (E_RNA) where: Base-Base interactions energy: -473.212 where: short stacking energy: -240.495 Base-Backbone interact. energy: -0.686 local terms energy: -236.926581 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -74.279 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -769.166260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.166260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.366260 (E_RNA) where: Base-Base interactions energy: -467.974 where: short stacking energy: -194.808 Base-Backbone interact. energy: -1.550 local terms energy: -234.842093 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -63.904 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -726.246714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.246714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.446714 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -173.089 Base-Backbone interact. energy: 0.431 local terms energy: -226.791551 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -55.609 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -684.961131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.961131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.961131 (E_RNA) where: Base-Base interactions energy: -412.324 where: short stacking energy: -184.457 Base-Backbone interact. energy: -0.763 local terms energy: -208.873853 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: -63.000 (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: 259 Temperature: 1.200000 Total energy: -596.340187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.340187 (E_RNA) where: Base-Base interactions energy: -337.014 where: short stacking energy: -146.053 Base-Backbone interact. energy: -1.133 local terms energy: -195.193903 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -458.545473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.545473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.545473 (E_RNA) where: Base-Base interactions energy: -227.923 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.084 local terms energy: -167.538420 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: -63.000 (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: 259 Temperature: 1.300000 Total energy: -449.943412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.943412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.543412 (E_RNA) where: Base-Base interactions energy: -229.303 where: short stacking energy: -92.419 Base-Backbone interact. energy: -1.746 local terms energy: -159.494777 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -19.462 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -429.920993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.920993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.920993 (E_RNA) where: Base-Base interactions energy: -234.878 where: short stacking energy: -109.919 Base-Backbone interact. energy: -2.871 local terms energy: -129.171302 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: -63.000 (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: 260 Temperature: 0.900000 Total energy: -870.605137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.605137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.605137 (E_RNA) where: Base-Base interactions energy: -555.101 where: short stacking energy: -236.529 Base-Backbone interact. energy: -1.246 local terms energy: -251.258135 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -69.135 Dist. restrs. and SS energy: -63.000 (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: 260 Temperature: 0.950000 Total energy: -806.086356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.086356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.086356 (E_RNA) where: Base-Base interactions energy: -508.568 where: short stacking energy: -207.383 Base-Backbone interact. energy: -1.221 local terms energy: -260.298003 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -69.880 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: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -746.009840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.009840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.009840 (E_RNA) where: Base-Base interactions energy: -456.850 where: short stacking energy: -198.367 Base-Backbone interact. energy: -0.186 local terms energy: -225.974174 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: -63.000 (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: 260 Temperature: 1.050000 Total energy: -748.830522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.830522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.830522 (E_RNA) where: Base-Base interactions energy: -452.164 where: short stacking energy: -192.669 Base-Backbone interact. energy: -1.219 local terms energy: -232.447340 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: -63.000 (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: 260 Temperature: 1.100000 Total energy: -713.703322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.703322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.703322 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -185.049 Base-Backbone interact. energy: 0.139 local terms energy: -222.439785 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: -63.000 (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: 260 Temperature: 1.150000 Total energy: -712.181693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.181693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.381693 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.224 local terms energy: -224.205762 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -53.444 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -598.809638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.809638 (E_RNA) where: Base-Base interactions energy: -326.806 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.272 local terms energy: -208.731625 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -465.173447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.173447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.973447 (E_RNA) where: Base-Base interactions energy: -232.168 where: short stacking energy: -107.487 Base-Backbone interact. energy: 0.950 local terms energy: -172.755546 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: -61.200 (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: 260 Temperature: 1.300000 Total energy: -494.406803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.406803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.206803 (E_RNA) where: Base-Base interactions energy: -248.315 where: short stacking energy: -107.950 Base-Backbone interact. energy: -2.140 local terms energy: -182.752042 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: -61.200 (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: 260 Temperature: 1.350000 Total energy: -419.003529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.003529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.203529 (E_RNA) where: Base-Base interactions energy: -204.565 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.762 local terms energy: -148.875990 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -8.041 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: 261 Temperature: 0.900000 Total energy: -878.907733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.907733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.907733 (E_RNA) where: Base-Base interactions energy: -560.800 where: short stacking energy: -224.402 Base-Backbone interact. energy: -0.678 local terms energy: -254.429770 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -71.231 Dist. restrs. and SS energy: -63.000 (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: 261 Temperature: 0.950000 Total energy: -806.213829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.213829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.213829 (E_RNA) where: Base-Base interactions energy: -523.176 where: short stacking energy: -216.895 Base-Backbone interact. energy: -0.356 local terms energy: -246.681847 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -72.838 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -762.394332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.394332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.394332 (E_RNA) where: Base-Base interactions energy: -447.485 where: short stacking energy: -211.901 Base-Backbone interact. energy: -0.045 local terms energy: -251.864262 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -69.887 Dist. restrs. and SS energy: -63.000 (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: 261 Temperature: 1.050000 Total energy: -762.483096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.483096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.683096 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -206.212 Base-Backbone interact. energy: -0.243 local terms energy: -253.569222 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -65.554 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: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -737.789281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.789281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.789281 (E_RNA) where: Base-Base interactions energy: -461.948 where: short stacking energy: -179.364 Base-Backbone interact. energy: -0.835 local terms energy: -212.006736 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: -63.000 (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: 261 Temperature: 1.150000 Total energy: -684.686967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.686967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.486967 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -179.904 Base-Backbone interact. energy: -0.790 local terms energy: -214.326550 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: -61.200 (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: 261 Temperature: 1.200000 Total energy: -586.614047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814047 (E_RNA) where: Base-Base interactions energy: -347.537 where: short stacking energy: -158.634 Base-Backbone interact. energy: 1.477 local terms energy: -175.754039 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -35.741 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -512.894259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.894259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.494259 (E_RNA) where: Base-Base interactions energy: -261.690 where: short stacking energy: -111.071 Base-Backbone interact. energy: -2.157 local terms energy: -189.647191 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -19.364 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -458.102838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.102838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.302838 (E_RNA) where: Base-Base interactions energy: -225.116 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.697 local terms energy: -167.489220 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -20.365 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -441.252444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.252444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.252444 (E_RNA) where: Base-Base interactions energy: -217.632 where: short stacking energy: -103.362 Base-Backbone interact. energy: -1.155 local terms energy: -159.465808 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: -63.000 (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: 262 Temperature: 0.900000 Total energy: -858.887660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.887660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.887660 (E_RNA) where: Base-Base interactions energy: -545.408 where: short stacking energy: -220.502 Base-Backbone interact. energy: -1.112 local terms energy: -249.367343 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: -63.000 (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: 262 Temperature: 0.950000 Total energy: -830.277744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.277744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.277744 (E_RNA) where: Base-Base interactions energy: -544.924 where: short stacking energy: -230.997 Base-Backbone interact. energy: -0.849 local terms energy: -248.503946 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -74.286 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -784.280589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.280589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.280589 (E_RNA) where: Base-Base interactions energy: -471.969 where: short stacking energy: -232.439 Base-Backbone interact. energy: -0.177 local terms energy: -249.135077 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: -63.000 (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: 262 Temperature: 1.050000 Total energy: -713.896640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.896640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.096640 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -199.823 Base-Backbone interact. energy: -0.478 local terms energy: -217.227410 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -57.523 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -757.667592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.667592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.867592 (E_RNA) where: Base-Base interactions energy: -463.367 where: short stacking energy: -188.439 Base-Backbone interact. energy: -0.657 local terms energy: -228.843379 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -58.689 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -708.180675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.180675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.380675 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -192.075 Base-Backbone interact. energy: -2.637 local terms energy: -221.521690 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -56.676 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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -581.249639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.249639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.249639 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -142.514 Base-Backbone interact. energy: 1.147 local terms energy: -179.306727 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: -63.000 (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: 262 Temperature: 1.250000 Total energy: -504.971961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.971961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.971961 (E_RNA) where: Base-Base interactions energy: -260.035 where: short stacking energy: -108.343 Base-Backbone interact. energy: -0.763 local terms energy: -181.173657 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -445.843443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.843443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.843443 (E_RNA) where: Base-Base interactions energy: -209.759 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.621 local terms energy: -172.462708 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: -63.000 (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: 262 Temperature: 1.350000 Total energy: -442.911810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.911810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.911810 (E_RNA) where: Base-Base interactions energy: -222.618 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.955 local terms energy: -156.338826 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: -63.000 (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: 263 Temperature: 0.900000 Total energy: -873.093668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.093668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.293668 (E_RNA) where: Base-Base interactions energy: -552.619 where: short stacking energy: -230.937 Base-Backbone interact. energy: 0.467 local terms energy: -256.142005 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -71.142 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -824.136395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.136395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.136395 (E_RNA) where: Base-Base interactions energy: -528.814 where: short stacking energy: -232.394 Base-Backbone interact. energy: -2.891 local terms energy: -256.431375 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -76.700 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -788.693207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.693207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.893207 (E_RNA) where: Base-Base interactions energy: -483.151 where: short stacking energy: -223.211 Base-Backbone interact. energy: -0.055 local terms energy: -240.687273 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -74.763 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: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -769.072832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.072832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.272832 (E_RNA) where: Base-Base interactions energy: -453.015 where: short stacking energy: -209.648 Base-Backbone interact. energy: -1.126 local terms energy: -250.131640 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -69.377 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -713.240485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.240485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.440485 (E_RNA) where: Base-Base interactions energy: -412.820 where: short stacking energy: -186.015 Base-Backbone interact. energy: -0.332 local terms energy: -235.289262 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -55.614 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -713.620218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.620218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.820218 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -205.513 Base-Backbone interact. energy: -0.443 local terms energy: -222.576859 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -59.801 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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -602.562266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.362266 (E_RNA) where: Base-Base interactions energy: -353.508 where: short stacking energy: -145.732 Base-Backbone interact. energy: -1.810 local terms energy: -186.044427 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: -61.200 (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: 263 Temperature: 1.250000 Total energy: -529.642059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.642059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.642059 (E_RNA) where: Base-Base interactions energy: -284.262 where: short stacking energy: -113.728 Base-Backbone interact. energy: -0.165 local terms energy: -182.214286 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -477.267009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.267009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.467009 (E_RNA) where: Base-Base interactions energy: -251.005 where: short stacking energy: -103.032 Base-Backbone interact. energy: 2.566 local terms energy: -164.027663 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -17.325 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -445.678370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.678370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.678370 (E_RNA) where: Base-Base interactions energy: -209.439 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.908 local terms energy: -172.331717 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: -63.000 (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: 264 Temperature: 0.900000 Total energy: -874.940093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.940093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.140093 (E_RNA) where: Base-Base interactions energy: -553.577 where: short stacking energy: -234.998 Base-Backbone interact. energy: -1.425 local terms energy: -255.137760 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -71.932 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -818.310384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.310384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.310384 (E_RNA) where: Base-Base interactions energy: -517.534 where: short stacking energy: -227.019 Base-Backbone interact. energy: -1.493 local terms energy: -263.283825 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -78.964 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: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -776.395262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.395262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.395262 (E_RNA) where: Base-Base interactions energy: -464.416 where: short stacking energy: -210.070 Base-Backbone interact. energy: -0.256 local terms energy: -248.722845 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: -63.000 (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: 264 Temperature: 1.050000 Total energy: -752.722331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.722331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.922331 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -199.381 Base-Backbone interact. energy: -0.042 local terms energy: -244.372937 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -64.204 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -725.136083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.136083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.336083 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -182.340 Base-Backbone interact. energy: -1.526 local terms energy: -217.819568 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -57.780 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -694.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.103443 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -185.056 Base-Backbone interact. energy: -0.591 local terms energy: -210.159238 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: -63.000 (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: 264 Temperature: 1.200000 Total energy: -584.532920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.732920 (E_RNA) where: Base-Base interactions energy: -333.052 where: short stacking energy: -141.517 Base-Backbone interact. energy: 0.605 local terms energy: -187.285686 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -30.353 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: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -509.891976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.891976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.091976 (E_RNA) where: Base-Base interactions energy: -276.072 where: short stacking energy: -120.162 Base-Backbone interact. energy: 0.172 local terms energy: -169.192430 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -26.941 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -466.855431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.855431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.855431 (E_RNA) where: Base-Base interactions energy: -247.286 where: short stacking energy: -114.427 Base-Backbone interact. energy: 0.608 local terms energy: -157.177720 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: -63.000 (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: 264 Temperature: 1.350000 Total energy: -427.247739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.247739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.247739 (E_RNA) where: Base-Base interactions energy: -210.733 where: short stacking energy: -89.340 Base-Backbone interact. energy: -1.268 local terms energy: -152.246281 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: -63.000 (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: 265 Temperature: 0.900000 Total energy: -870.885280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.885280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.885280 (E_RNA) where: Base-Base interactions energy: -537.610 where: short stacking energy: -227.421 Base-Backbone interact. energy: -1.585 local terms energy: -268.691232 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: -63.000 (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: 265 Temperature: 0.950000 Total energy: -781.984463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.984463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.184463 (E_RNA) where: Base-Base interactions energy: -466.551 where: short stacking energy: -204.383 Base-Backbone interact. energy: -1.188 local terms energy: -249.446190 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -66.982 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -814.517763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.517763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.317763 (E_RNA) where: Base-Base interactions energy: -524.297 where: short stacking energy: -239.733 Base-Backbone interact. energy: -0.313 local terms energy: -255.708321 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -78.261 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: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -770.954292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.954292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.154292 (E_RNA) where: Base-Base interactions energy: -484.101 where: short stacking energy: -196.560 Base-Backbone interact. energy: -0.893 local terms energy: -221.160452 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -56.746 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -677.706277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.706277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.706277 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -186.339 Base-Backbone interact. energy: 0.119 local terms energy: -211.568471 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: -63.000 (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: 265 Temperature: 1.150000 Total energy: -647.008500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.008500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208500 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -149.740 Base-Backbone interact. energy: -1.147 local terms energy: -220.964084 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -44.678 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: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -584.614725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.614725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.814725 (E_RNA) where: Base-Base interactions energy: -331.054 where: short stacking energy: -147.945 Base-Backbone interact. energy: 2.651 local terms energy: -191.412509 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -42.931 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: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -484.278728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.078728 (E_RNA) where: Base-Base interactions energy: -252.288 where: short stacking energy: -110.203 Base-Backbone interact. energy: 0.562 local terms energy: -171.352529 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -469.113367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.113367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.513367 (E_RNA) where: Base-Base interactions energy: -246.659 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.016 local terms energy: -164.838752 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -24.484 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -443.961095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.961095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.961095 (E_RNA) where: Base-Base interactions energy: -225.532 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.487 local terms energy: -154.942046 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: -63.000 (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: 266 Temperature: 0.900000 Total energy: -864.475453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.475453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.675453 (E_RNA) where: Base-Base interactions energy: -537.372 where: short stacking energy: -232.904 Base-Backbone interact. energy: -1.085 local terms energy: -261.218114 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -68.984 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: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -793.480788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.480788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.480788 (E_RNA) where: Base-Base interactions energy: -467.990 where: short stacking energy: -217.587 Base-Backbone interact. energy: 0.219 local terms energy: -262.710078 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -72.621 Dist. restrs. and SS energy: -63.000 (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: 266 Temperature: 1.000000 Total energy: -819.432004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.432004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.432004 (E_RNA) where: Base-Base interactions energy: -528.950 where: short stacking energy: -225.136 Base-Backbone interact. energy: -1.409 local terms energy: -253.072308 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -75.316 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -774.172380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.172380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.372380 (E_RNA) where: Base-Base interactions energy: -473.870 where: short stacking energy: -203.855 Base-Backbone interact. energy: -0.356 local terms energy: -235.146548 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -64.084 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -718.405218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.405218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.605218 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -195.384 Base-Backbone interact. energy: -0.624 local terms energy: -217.450076 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -58.433 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -687.758660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.758660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.558660 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.504 local terms energy: -221.427740 where: bonds (distance) C4'-P energy: -51.360 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: -61.200 (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: 266 Temperature: 1.200000 Total energy: -564.921901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.921901 (E_RNA) where: Base-Base interactions energy: -308.483 where: short stacking energy: -127.475 Base-Backbone interact. energy: -1.100 local terms energy: -192.339102 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: -63.000 (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: 266 Temperature: 1.250000 Total energy: -454.895957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.895957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.095957 (E_RNA) where: Base-Base interactions energy: -233.112 where: short stacking energy: -89.002 Base-Backbone interact. energy: -0.916 local terms energy: -156.068028 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -10.829 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -457.364976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.364976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.364976 (E_RNA) where: Base-Base interactions energy: -216.979 where: short stacking energy: -85.438 Base-Backbone interact. energy: 0.819 local terms energy: -178.204415 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -431.547403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.547403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.547403 (E_RNA) where: Base-Base interactions energy: -235.110 where: short stacking energy: -93.791 Base-Backbone interact. energy: -1.325 local terms energy: -132.112334 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: -63.000 (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: 267 Temperature: 0.900000 Total energy: -858.498308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.498308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.698308 (E_RNA) where: Base-Base interactions energy: -538.029 where: short stacking energy: -220.245 Base-Backbone interact. energy: -0.536 local terms energy: -255.132569 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -60.633 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -835.234561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.234561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.234561 (E_RNA) where: Base-Base interactions energy: -532.134 where: short stacking energy: -230.650 Base-Backbone interact. energy: -1.113 local terms energy: -265.987564 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -80.502 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -771.486737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.486737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.686737 (E_RNA) where: Base-Base interactions energy: -453.555 where: short stacking energy: -222.768 Base-Backbone interact. energy: 0.236 local terms energy: -253.367565 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -76.251 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: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -790.357668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.357668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.357668 (E_RNA) where: Base-Base interactions energy: -479.435 where: short stacking energy: -216.539 Base-Backbone interact. energy: -1.616 local terms energy: -246.306447 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: -63.000 (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: 267 Temperature: 1.100000 Total energy: -666.628939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.628939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.828939 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -169.409 Base-Backbone interact. energy: -1.967 local terms energy: -210.352781 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -56.856 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: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -687.764362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.764362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.964362 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -182.812 Base-Backbone interact. energy: 0.144 local terms energy: -203.273373 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -53.850 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -596.743521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.743521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.543521 (E_RNA) where: Base-Base interactions energy: -341.046 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.127 local terms energy: -194.371188 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: -61.200 (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: 267 Temperature: 1.250000 Total energy: -472.885094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.085094 (E_RNA) where: Base-Base interactions energy: -246.199 where: short stacking energy: -116.433 Base-Backbone interact. energy: 1.746 local terms energy: -163.632082 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -21.993 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: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -469.496969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.496969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.296969 (E_RNA) where: Base-Base interactions energy: -237.608 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.798 local terms energy: -169.891476 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -432.623055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.623055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.823055 (E_RNA) where: Base-Base interactions energy: -215.012 where: short stacking energy: -99.672 Base-Backbone interact. energy: 1.498 local terms energy: -154.308569 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -4.418 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: 268 Temperature: 0.900000 Total energy: -862.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.514940 (E_RNA) where: Base-Base interactions energy: -548.087 where: short stacking energy: -229.791 Base-Backbone interact. energy: -0.157 local terms energy: -249.270268 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -67.458 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: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -835.498754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.498754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.498754 (E_RNA) where: Base-Base interactions energy: -536.927 where: short stacking energy: -241.404 Base-Backbone interact. energy: -0.377 local terms energy: -262.194768 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -78.360 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -815.762274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.762274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.962274 (E_RNA) where: Base-Base interactions energy: -509.608 where: short stacking energy: -204.621 Base-Backbone interact. energy: -2.794 local terms energy: -238.560738 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -69.263 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: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -759.017407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.017407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.217407 (E_RNA) where: Base-Base interactions energy: -449.237 where: short stacking energy: -210.638 Base-Backbone interact. energy: -0.290 local terms energy: -244.690524 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -71.469 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: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -752.709322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.709322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.709322 (E_RNA) where: Base-Base interactions energy: -449.802 where: short stacking energy: -188.565 Base-Backbone interact. energy: -0.346 local terms energy: -239.561744 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: -63.000 (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: 268 Temperature: 1.150000 Total energy: -638.761923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.761923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.761923 (E_RNA) where: Base-Base interactions energy: -365.317 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.284 local terms energy: -210.160884 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: -63.000 (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: 268 Temperature: 1.200000 Total energy: -606.219619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.219619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219619 (E_RNA) where: Base-Base interactions energy: -336.553 where: short stacking energy: -143.727 Base-Backbone interact. energy: -2.361 local terms energy: -204.305477 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: -63.000 (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: 268 Temperature: 1.250000 Total energy: -499.284136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.284136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.284136 (E_RNA) where: Base-Base interactions energy: -252.720 where: short stacking energy: -119.058 Base-Backbone interact. energy: -1.506 local terms energy: -182.058401 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -447.820868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.820868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.020868 (E_RNA) where: Base-Base interactions energy: -210.440 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.627 local terms energy: -171.953514 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -23.247 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: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -459.109699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.109699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.109699 (E_RNA) where: Base-Base interactions energy: -240.752 where: short stacking energy: -95.018 Base-Backbone interact. energy: -2.351 local terms energy: -153.006650 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: -63.000 (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: 269 Temperature: 0.900000 Total energy: -845.379074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.379074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.579074 (E_RNA) where: Base-Base interactions energy: -525.471 where: short stacking energy: -216.722 Base-Backbone interact. energy: -0.331 local terms energy: -254.777172 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -63.936 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: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -837.992237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.992237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.992237 (E_RNA) where: Base-Base interactions energy: -537.392 where: short stacking energy: -226.630 Base-Backbone interact. energy: -0.193 local terms energy: -264.407477 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -81.027 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -801.482898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.482898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.682898 (E_RNA) where: Base-Base interactions energy: -484.765 where: short stacking energy: -221.198 Base-Backbone interact. energy: -0.579 local terms energy: -251.339073 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -64.120 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: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -719.805570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.005570 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -191.660 Base-Backbone interact. energy: -0.625 local terms energy: -224.513066 where: bonds (distance) C4'-P energy: -53.118 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -57.614 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: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -728.902653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.902653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.902653 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -215.183 Base-Backbone interact. energy: -0.657 local terms energy: -226.923992 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: -63.000 (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: 269 Temperature: 1.150000 Total energy: -664.387898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.387898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.387898 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.062 local terms energy: -212.429227 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: -63.000 (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: 269 Temperature: 1.200000 Total energy: -608.366771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.366771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.566771 (E_RNA) where: Base-Base interactions energy: -345.019 where: short stacking energy: -134.029 Base-Backbone interact. energy: 0.303 local terms energy: -198.851166 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -32.055 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -459.033194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.033194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.233194 (E_RNA) where: Base-Base interactions energy: -235.999 where: short stacking energy: -114.562 Base-Backbone interact. energy: 0.449 local terms energy: -158.682852 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -27.248 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -461.675672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.675672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.875672 (E_RNA) where: Base-Base interactions energy: -230.647 where: short stacking energy: -94.257 Base-Backbone interact. energy: -0.399 local terms energy: -165.829917 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -18.315 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -437.911683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.911683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.711683 (E_RNA) where: Base-Base interactions energy: -221.428 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.576 local terms energy: -154.706960 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: -61.200 (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: 270 Temperature: 0.900000 Total energy: -851.898954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.898954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.098954 (E_RNA) where: Base-Base interactions energy: -540.696 where: short stacking energy: -228.948 Base-Backbone interact. energy: -0.714 local terms energy: -245.689541 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -65.545 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -839.653350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.653350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.653350 (E_RNA) where: Base-Base interactions energy: -545.647 where: short stacking energy: -224.598 Base-Backbone interact. energy: -1.352 local terms energy: -256.653962 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -73.593 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: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -796.084658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.084658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.284658 (E_RNA) where: Base-Base interactions energy: -485.791 where: short stacking energy: -229.137 Base-Backbone interact. energy: -0.619 local terms energy: -244.874534 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -70.273 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -711.891620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.891620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.091620 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -195.385 Base-Backbone interact. energy: -0.815 local terms energy: -219.196616 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -50.525 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: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -681.302639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.302639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.502639 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -169.994 Base-Backbone interact. energy: -1.761 local terms energy: -212.182670 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -46.375 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: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -645.518490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.518490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518490 (E_RNA) where: Base-Base interactions energy: -365.108 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.174 local terms energy: -217.237177 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -63.000 (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: 270 Temperature: 1.200000 Total energy: -590.879125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.079125 (E_RNA) where: Base-Base interactions energy: -340.059 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.494 local terms energy: -185.526435 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -39.407 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -449.900092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.900092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.900092 (E_RNA) where: Base-Base interactions energy: -229.901 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.987 local terms energy: -156.011846 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: -63.000 (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: -449.580414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.580414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.580414 (E_RNA) where: Base-Base interactions energy: -228.136 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.549 local terms energy: -157.895308 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: -63.000 (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: 270 Temperature: 1.350000 Total energy: -434.736205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.736205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.736205 (E_RNA) where: Base-Base interactions energy: -231.739 where: short stacking energy: -102.633 Base-Backbone interact. energy: -1.671 local terms energy: -138.325863 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: -63.000 (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: 271 Temperature: 0.900000 Total energy: -843.693162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.693162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.893162 (E_RNA) where: Base-Base interactions energy: -535.253 where: short stacking energy: -214.811 Base-Backbone interact. energy: -2.068 local terms energy: -241.571887 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -63.904 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -841.531928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.531928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.531928 (E_RNA) where: Base-Base interactions energy: -553.158 where: short stacking energy: -233.917 Base-Backbone interact. energy: 2.632 local terms energy: -255.006345 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -74.924 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: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -798.994746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.994746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.794746 (E_RNA) where: Base-Base interactions energy: -496.075 where: short stacking energy: -205.830 Base-Backbone interact. energy: -0.552 local terms energy: -241.168374 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: -61.200 (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: 271 Temperature: 1.050000 Total energy: -707.274688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.274688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.074688 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -184.344 Base-Backbone interact. energy: 0.078 local terms energy: -234.927501 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: -61.200 (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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -676.625554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.625554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.825554 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -175.032 Base-Backbone interact. energy: 0.222 local terms energy: -227.691363 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -52.280 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: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -599.422613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.622613 (E_RNA) where: Base-Base interactions energy: -351.198 where: short stacking energy: -138.379 Base-Backbone interact. energy: 0.533 local terms energy: -183.958317 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -19.819 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -595.777358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777358 (E_RNA) where: Base-Base interactions energy: -338.137 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.869 local terms energy: -193.771135 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -465.688913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.688913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.888913 (E_RNA) where: Base-Base interactions energy: -231.139 where: short stacking energy: -96.039 Base-Backbone interact. energy: 1.256 local terms energy: -171.005783 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -22.458 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: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -516.609304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.609304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.609304 (E_RNA) where: Base-Base interactions energy: -280.888 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.470 local terms energy: -172.251595 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: -63.000 (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: 271 Temperature: 1.350000 Total energy: -434.234334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.234334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.434334 (E_RNA) where: Base-Base interactions energy: -211.046 where: short stacking energy: -78.734 Base-Backbone interact. energy: -1.474 local terms energy: -156.914826 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -8.158 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: 272 Temperature: 0.900000 Total energy: -856.264275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.264275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.464275 (E_RNA) where: Base-Base interactions energy: -533.485 where: short stacking energy: -220.419 Base-Backbone interact. energy: -0.956 local terms energy: -257.023009 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -70.663 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -830.897993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.897993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.897993 (E_RNA) where: Base-Base interactions energy: -532.659 where: short stacking energy: -220.165 Base-Backbone interact. energy: 0.568 local terms energy: -262.806991 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -75.545 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: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -799.317990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.317990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.917990 (E_RNA) where: Base-Base interactions energy: -496.335 where: short stacking energy: -201.253 Base-Backbone interact. energy: 2.250 local terms energy: -245.833071 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -67.423 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: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -765.381802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.381802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.581802 (E_RNA) where: Base-Base interactions energy: -464.745 where: short stacking energy: -199.765 Base-Backbone interact. energy: -0.150 local terms energy: -235.686628 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -64.500 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -708.733870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.733870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.933870 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -189.264 Base-Backbone interact. energy: -2.040 local terms energy: -220.554472 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -54.405 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -572.864790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.864790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.064790 (E_RNA) where: Base-Base interactions energy: -323.892 where: short stacking energy: -141.893 Base-Backbone interact. energy: -0.613 local terms energy: -183.559294 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -36.869 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -610.417912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.417912 (E_RNA) where: Base-Base interactions energy: -348.331 where: short stacking energy: -158.975 Base-Backbone interact. energy: -1.562 local terms energy: -197.524698 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -499.813578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.813578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.013578 (E_RNA) where: Base-Base interactions energy: -265.625 where: short stacking energy: -118.524 Base-Backbone interact. energy: 0.758 local terms energy: -170.145926 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -28.639 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -493.416321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.416321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.016321 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -118.628 Base-Backbone interact. energy: -1.388 local terms energy: -175.501517 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -15.114 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: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -416.093465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.093465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.093465 (E_RNA) where: Base-Base interactions energy: -210.332 where: short stacking energy: -101.867 Base-Backbone interact. energy: -0.631 local terms energy: -142.130489 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: -63.000 (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: 273 Temperature: 0.900000 Total energy: -878.183881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.183881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.183881 (E_RNA) where: Base-Base interactions energy: -562.320 where: short stacking energy: -231.515 Base-Backbone interact. energy: -0.934 local terms energy: -251.929301 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: -63.000 (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: -834.516172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.516172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.516172 (E_RNA) where: Base-Base interactions energy: -538.728 where: short stacking energy: -222.948 Base-Backbone interact. energy: -0.244 local terms energy: -259.543612 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -68.649 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: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -820.076508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.076508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.276508 (E_RNA) where: Base-Base interactions energy: -517.745 where: short stacking energy: -218.279 Base-Backbone interact. energy: -0.821 local terms energy: -236.711059 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -69.400 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: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -786.327476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.327476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.527476 (E_RNA) where: Base-Base interactions energy: -465.404 where: short stacking energy: -201.768 Base-Backbone interact. energy: -0.594 local terms energy: -255.529707 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -62.255 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -701.057439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.057439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.057439 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.350 local terms energy: -223.352777 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -55.050 Dist. restrs. and SS energy: -63.000 (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: 273 Temperature: 1.150000 Total energy: -662.370029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.370029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170029 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -157.540 Base-Backbone interact. energy: 1.611 local terms energy: -200.513670 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: -61.200 (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: -576.348748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548748 (E_RNA) where: Base-Base interactions energy: -331.103 where: short stacking energy: -141.219 Base-Backbone interact. energy: 1.322 local terms energy: -181.767898 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -34.322 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -549.325767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.325767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.125767 (E_RNA) where: Base-Base interactions energy: -297.385 where: short stacking energy: -127.840 Base-Backbone interact. energy: 0.696 local terms energy: -191.436722 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: -61.200 (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: 273 Temperature: 1.300000 Total energy: -464.897408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.897408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.097408 (E_RNA) where: Base-Base interactions energy: -234.042 where: short stacking energy: -104.735 Base-Backbone interact. energy: -1.270 local terms energy: -164.786144 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -19.245 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -430.713346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.713346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.713346 (E_RNA) where: Base-Base interactions energy: -209.635 where: short stacking energy: -102.234 Base-Backbone interact. energy: 0.449 local terms energy: -158.527928 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: -63.000 (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: 274 Temperature: 0.900000 Total energy: -872.753894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.753894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.953894 (E_RNA) where: Base-Base interactions energy: -532.723 where: short stacking energy: -222.764 Base-Backbone interact. energy: -1.338 local terms energy: -273.893731 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -67.425 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -832.016415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.016415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.416415 (E_RNA) where: Base-Base interactions energy: -532.510 where: short stacking energy: -235.353 Base-Backbone interact. energy: -0.576 local terms energy: -268.330456 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -75.271 Dist. restrs. and SS energy: -30.600 (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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -808.895095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.895095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.095095 (E_RNA) where: Base-Base interactions energy: -496.083 where: short stacking energy: -205.267 Base-Backbone interact. energy: -2.272 local terms energy: -245.740156 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -70.026 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: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -767.985782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.985782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.185782 (E_RNA) where: Base-Base interactions energy: -458.249 where: short stacking energy: -194.326 Base-Backbone interact. energy: -2.628 local terms energy: -242.308481 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -65.059 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: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -724.534616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.534616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.534616 (E_RNA) where: Base-Base interactions energy: -436.356 where: short stacking energy: -194.517 Base-Backbone interact. energy: -0.087 local terms energy: -225.091166 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: -63.000 (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: 274 Temperature: 1.150000 Total energy: -685.287294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.287294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.887294 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -181.149 Base-Backbone interact. energy: -1.396 local terms energy: -203.567865 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -48.152 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: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -594.998482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.998482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.198482 (E_RNA) where: Base-Base interactions energy: -345.998 where: short stacking energy: -137.964 Base-Backbone interact. energy: -1.405 local terms energy: -182.795763 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -32.560 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -538.355502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.355502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.355502 (E_RNA) where: Base-Base interactions energy: -302.433 where: short stacking energy: -132.482 Base-Backbone interact. energy: -0.800 local terms energy: -172.122204 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: -63.000 (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: 274 Temperature: 1.300000 Total energy: -443.200582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.200582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.600582 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -94.756 Base-Backbone interact. energy: -1.037 local terms energy: -160.516169 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -12.531 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -425.501441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.501441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.501441 (E_RNA) where: Base-Base interactions energy: -221.940 where: short stacking energy: -97.105 Base-Backbone interact. energy: -2.458 local terms energy: -138.103433 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: -63.000 (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: 275 Temperature: 0.900000 Total energy: -850.700589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.700589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.900589 (E_RNA) where: Base-Base interactions energy: -525.324 where: short stacking energy: -226.285 Base-Backbone interact. energy: -1.391 local terms energy: -259.185606 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -67.239 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -843.772852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.772852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.772852 (E_RNA) where: Base-Base interactions energy: -538.576 where: short stacking energy: -236.884 Base-Backbone interact. energy: -0.433 local terms energy: -268.764058 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -75.389 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: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -797.218407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.218407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.018407 (E_RNA) where: Base-Base interactions energy: -499.396 where: short stacking energy: -218.504 Base-Backbone interact. energy: -0.811 local terms energy: -235.811396 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -73.575 Dist. restrs. and SS energy: -61.200 (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: 275 Temperature: 1.050000 Total energy: -778.753017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.753017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.953017 (E_RNA) where: Base-Base interactions energy: -473.969 where: short stacking energy: -215.011 Base-Backbone interact. energy: -0.324 local terms energy: -239.660124 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -73.443 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: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -677.367328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.367328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.367328 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -181.616 Base-Backbone interact. energy: -0.573 local terms energy: -211.981587 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: -63.000 (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: 275 Temperature: 1.150000 Total energy: -665.803559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.803559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.603559 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.519 local terms energy: -222.819147 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: -61.200 (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: 275 Temperature: 1.200000 Total energy: -563.867878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.867878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.067878 (E_RNA) where: Base-Base interactions energy: -317.300 where: short stacking energy: -123.806 Base-Backbone interact. energy: 0.244 local terms energy: -182.011923 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -24.525 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -513.978792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.978792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.178792 (E_RNA) where: Base-Base interactions energy: -283.853 where: short stacking energy: -125.655 Base-Backbone interact. energy: -0.401 local terms energy: -164.924622 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -27.128 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: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -452.737560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.737560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.937560 (E_RNA) where: Base-Base interactions energy: -222.765 where: short stacking energy: -100.960 Base-Backbone interact. energy: -1.417 local terms energy: -163.755431 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -11.490 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -430.333719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.333719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.533719 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -92.244 Base-Backbone interact. energy: 2.065 local terms energy: -157.206314 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -1.569 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -861.808334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.808334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.608334 (E_RNA) where: Base-Base interactions energy: -551.074 where: short stacking energy: -227.218 Base-Backbone interact. energy: -0.035 local terms energy: -276.499449 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -80.352 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: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -827.225124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.225124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.425124 (E_RNA) where: Base-Base interactions energy: -502.575 where: short stacking energy: -226.070 Base-Backbone interact. energy: -4.634 local terms energy: -255.216783 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -68.595 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: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -810.307562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.307562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.107562 (E_RNA) where: Base-Base interactions energy: -514.713 where: short stacking energy: -210.248 Base-Backbone interact. energy: -0.127 local terms energy: -234.267273 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: -61.200 (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: 276 Temperature: 1.050000 Total energy: -762.951798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.951798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.151798 (E_RNA) where: Base-Base interactions energy: -452.879 where: short stacking energy: -205.639 Base-Backbone interact. energy: -0.092 local terms energy: -245.181180 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -68.635 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: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -680.458960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.458960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.658960 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -170.569 Base-Backbone interact. energy: 2.099 local terms energy: -203.233890 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -47.259 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -640.463745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.463745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663745 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -174.822 Base-Backbone interact. energy: 1.538 local terms energy: -201.860473 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -46.419 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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -595.443134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.243134 (E_RNA) where: Base-Base interactions energy: -319.689 where: short stacking energy: -152.738 Base-Backbone interact. energy: -3.441 local terms energy: -211.113020 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: -61.200 (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: 276 Temperature: 1.250000 Total energy: -476.572193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.572193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.772193 (E_RNA) where: Base-Base interactions energy: -238.450 where: short stacking energy: -106.699 Base-Backbone interact. energy: 1.864 local terms energy: -175.185240 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -25.663 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -444.878801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.878801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.878801 (E_RNA) where: Base-Base interactions energy: -226.790 where: short stacking energy: -96.449 Base-Backbone interact. energy: -1.302 local terms energy: -153.787131 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: -63.000 (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: 276 Temperature: 1.350000 Total energy: -430.509916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.509916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.709916 (E_RNA) where: Base-Base interactions energy: -221.716 where: short stacking energy: -101.011 Base-Backbone interact. energy: 3.957 local terms energy: -147.951482 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -19.524 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -861.404407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.404407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.404407 (E_RNA) where: Base-Base interactions energy: -560.788 where: short stacking energy: -230.390 Base-Backbone interact. energy: 0.884 local terms energy: -265.501150 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -74.707 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: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -849.755961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.755961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.955961 (E_RNA) where: Base-Base interactions energy: -529.959 where: short stacking energy: -233.124 Base-Backbone interact. energy: 1.356 local terms energy: -256.353207 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -68.461 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: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -825.722577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.722577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.922577 (E_RNA) where: Base-Base interactions energy: -524.814 where: short stacking energy: -212.344 Base-Backbone interact. energy: 1.379 local terms energy: -237.488345 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -59.207 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -726.045541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.045541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.245541 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -188.075 Base-Backbone interact. energy: 6.190 local terms energy: -223.839908 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -52.222 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -664.020769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.020769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220769 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.670 local terms energy: -210.523077 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -45.754 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: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -633.901807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.901807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.701807 (E_RNA) where: Base-Base interactions energy: -372.219 where: short stacking energy: -153.324 Base-Backbone interact. energy: 1.539 local terms energy: -202.021456 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: -61.200 (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: 277 Temperature: 1.200000 Total energy: -580.466591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.466591 (E_RNA) where: Base-Base interactions energy: -322.070 where: short stacking energy: -143.807 Base-Backbone interact. energy: -1.684 local terms energy: -193.712930 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: -63.000 (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: 277 Temperature: 1.250000 Total energy: -488.609939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.609939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.409939 (E_RNA) where: Base-Base interactions energy: -249.954 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.156 local terms energy: -177.299886 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -455.285583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.285583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.885583 (E_RNA) where: Base-Base interactions energy: -251.460 where: short stacking energy: -116.108 Base-Backbone interact. energy: 2.769 local terms energy: -147.193933 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -13.534 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -422.553693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.553693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.753693 (E_RNA) where: Base-Base interactions energy: -219.801 where: short stacking energy: -102.159 Base-Backbone interact. energy: 1.021 local terms energy: -138.973442 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -14.419 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -846.066583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.066583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.066583 (E_RNA) where: Base-Base interactions energy: -536.654 where: short stacking energy: -237.580 Base-Backbone interact. energy: -0.088 local terms energy: -273.324714 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -81.912 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -844.287726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.287726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.287726 (E_RNA) where: Base-Base interactions energy: -520.605 where: short stacking energy: -213.984 Base-Backbone interact. energy: -1.739 local terms energy: -258.943371 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: -63.000 (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: 278 Temperature: 1.000000 Total energy: -834.988911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.988911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.988911 (E_RNA) where: Base-Base interactions energy: -528.514 where: short stacking energy: -219.336 Base-Backbone interact. energy: -0.719 local terms energy: -242.756274 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -62.469 Dist. restrs. and SS energy: -63.000 (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: 278 Temperature: 1.050000 Total energy: -731.827618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.827618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.027618 (E_RNA) where: Base-Base interactions energy: -441.784 where: short stacking energy: -191.323 Base-Backbone interact. energy: -0.355 local terms energy: -224.888335 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -54.190 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -684.771616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.771616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.771616 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.445 local terms energy: -233.095903 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: -63.000 (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: 278 Temperature: 1.150000 Total energy: -662.091271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.091271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891271 (E_RNA) where: Base-Base interactions energy: -393.821 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.553 local terms energy: -206.516885 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: -61.200 (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: 278 Temperature: 1.200000 Total energy: -587.314057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.514057 (E_RNA) where: Base-Base interactions energy: -338.458 where: short stacking energy: -133.698 Base-Backbone interact. energy: 2.526 local terms energy: -186.581708 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -24.275 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -467.385481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.385481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.385481 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -100.279 Base-Backbone interact. energy: 3.194 local terms energy: -160.422227 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -448.277714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.277714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.477714 (E_RNA) where: Base-Base interactions energy: -223.893 where: short stacking energy: -109.479 Base-Backbone interact. energy: 3.382 local terms energy: -162.966631 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -21.202 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -421.758897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.758897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.758897 (E_RNA) where: Base-Base interactions energy: -203.679 where: short stacking energy: -90.806 Base-Backbone interact. energy: -1.712 local terms energy: -153.367338 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: -63.000 (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: 279 Temperature: 0.900000 Total energy: -845.463704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.463704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.463704 (E_RNA) where: Base-Base interactions energy: -537.523 where: short stacking energy: -242.572 Base-Backbone interact. energy: -1.164 local terms energy: -270.776638 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -82.197 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: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -831.993768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.993768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.193768 (E_RNA) where: Base-Base interactions energy: -516.630 where: short stacking energy: -209.862 Base-Backbone interact. energy: -0.570 local terms energy: -249.993545 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -64.176 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -830.027305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.027305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.027305 (E_RNA) where: Base-Base interactions energy: -518.480 where: short stacking energy: -220.222 Base-Backbone interact. energy: -0.896 local terms energy: -247.651593 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -67.767 Dist. restrs. and SS energy: -63.000 (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: 279 Temperature: 1.050000 Total energy: -758.977878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.977878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.177878 (E_RNA) where: Base-Base interactions energy: -470.540 where: short stacking energy: -208.905 Base-Backbone interact. energy: -0.873 local terms energy: -222.765047 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -56.881 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -723.583179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.583179 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -200.799 Base-Backbone interact. energy: -1.195 local terms energy: -222.346095 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -59.339 Dist. restrs. and SS energy: -63.000 (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: 279 Temperature: 1.150000 Total energy: -665.379941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.379941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579941 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -171.094 Base-Backbone interact. energy: 0.891 local terms energy: -193.825459 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -45.628 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -609.285905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.285905 (E_RNA) where: Base-Base interactions energy: -335.334 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.225 local terms energy: -210.726231 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -503.295799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.295799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.295799 (E_RNA) where: Base-Base interactions energy: -270.763 where: short stacking energy: -129.228 Base-Backbone interact. energy: -0.694 local terms energy: -168.838349 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: -63.000 (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: 279 Temperature: 1.300000 Total energy: -441.651781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.651781 (E_RNA) where: Base-Base interactions energy: -237.707 where: short stacking energy: -103.509 Base-Backbone interact. energy: -1.919 local terms energy: -139.026430 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: -63.000 (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: 279 Temperature: 1.350000 Total energy: -447.816013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.816013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.616013 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -101.140 Base-Backbone interact. energy: -0.827 local terms energy: -147.743705 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: -61.200 (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: 280 Temperature: 0.900000 Total energy: -855.787193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.787193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.787193 (E_RNA) where: Base-Base interactions energy: -549.383 where: short stacking energy: -242.110 Base-Backbone interact. energy: -0.814 local terms energy: -269.589765 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -83.466 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -824.331225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.331225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.531225 (E_RNA) where: Base-Base interactions energy: -515.236 where: short stacking energy: -213.160 Base-Backbone interact. energy: -0.606 local terms energy: -243.689260 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -61.494 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -841.686844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.686844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.486844 (E_RNA) where: Base-Base interactions energy: -531.073 where: short stacking energy: -217.615 Base-Backbone interact. energy: -0.568 local terms energy: -248.846333 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: -61.200 (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: 280 Temperature: 1.050000 Total energy: -712.976766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.976766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.176766 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -181.195 Base-Backbone interact. energy: -0.120 local terms energy: -221.845120 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -56.778 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -704.526058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.526058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.526058 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -193.535 Base-Backbone interact. energy: -0.746 local terms energy: -205.671478 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: -63.000 (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: 280 Temperature: 1.150000 Total energy: -644.914334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.914334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.114334 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -168.750 Base-Backbone interact. energy: -2.162 local terms energy: -190.688367 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -44.184 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -617.479436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.479436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879436 (E_RNA) where: Base-Base interactions energy: -362.711 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.667 local terms energy: -196.501645 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -47.382 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: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -446.082299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.082299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.082299 (E_RNA) where: Base-Base interactions energy: -206.974 where: short stacking energy: -98.984 Base-Backbone interact. energy: -0.307 local terms energy: -175.801651 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: -63.000 (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: 280 Temperature: 1.300000 Total energy: -466.939411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.939411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.139411 (E_RNA) where: Base-Base interactions energy: -247.171 where: short stacking energy: -107.409 Base-Backbone interact. energy: -1.638 local terms energy: -153.331192 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -23.793 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -435.870449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.870449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.670449 (E_RNA) where: Base-Base interactions energy: -220.855 where: short stacking energy: -98.666 Base-Backbone interact. energy: 1.148 local terms energy: -154.962983 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: -61.200 (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: 281 Temperature: 0.900000 Total energy: -864.529191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.529191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.529191 (E_RNA) where: Base-Base interactions energy: -562.206 where: short stacking energy: -240.569 Base-Backbone interact. energy: -0.600 local terms energy: -265.722889 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -81.045 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -836.649273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.649273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.849273 (E_RNA) where: Base-Base interactions energy: -518.255 where: short stacking energy: -225.235 Base-Backbone interact. energy: -1.069 local terms energy: -252.525582 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -66.128 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: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -801.277334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.277334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.477334 (E_RNA) where: Base-Base interactions energy: -492.750 where: short stacking energy: -217.798 Base-Backbone interact. energy: -0.616 local terms energy: -243.111367 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -74.101 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -747.065209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.065209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.265209 (E_RNA) where: Base-Base interactions energy: -457.612 where: short stacking energy: -206.962 Base-Backbone interact. energy: -0.448 local terms energy: -224.205198 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -63.094 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: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -708.770824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.770824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.570824 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -184.498 Base-Backbone interact. energy: -0.682 local terms energy: -206.710655 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: -61.200 (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: 281 Temperature: 1.150000 Total energy: -640.040584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.040584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240584 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -169.155 Base-Backbone interact. energy: 1.485 local terms energy: -210.905653 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.601 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -616.785122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785122 (E_RNA) where: Base-Base interactions energy: -369.635 where: short stacking energy: -146.972 Base-Backbone interact. energy: 0.796 local terms energy: -184.945402 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: -63.000 (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: 281 Temperature: 1.250000 Total energy: -501.087812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.087812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.087812 (E_RNA) where: Base-Base interactions energy: -250.940 where: short stacking energy: -131.592 Base-Backbone interact. energy: 0.383 local terms energy: -187.530780 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -463.794743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.794743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.194743 (E_RNA) where: Base-Base interactions energy: -242.615 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.969 local terms energy: -162.610714 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -9.633 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: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -426.967726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.967726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.967726 (E_RNA) where: Base-Base interactions energy: -204.853 where: short stacking energy: -97.287 Base-Backbone interact. energy: -1.413 local terms energy: -157.702127 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: -63.000 (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: 282 Temperature: 0.900000 Total energy: -850.992901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.992901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.792901 (E_RNA) where: Base-Base interactions energy: -564.159 where: short stacking energy: -255.887 Base-Backbone interact. energy: 0.383 local terms energy: -253.015982 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -74.179 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: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -837.313558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.313558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.513558 (E_RNA) where: Base-Base interactions energy: -530.769 where: short stacking energy: -230.348 Base-Backbone interact. energy: -1.039 local terms energy: -240.705480 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -66.813 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -806.988136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.988136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.188136 (E_RNA) where: Base-Base interactions energy: -497.706 where: short stacking energy: -211.773 Base-Backbone interact. energy: -1.789 local terms energy: -242.692812 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -66.505 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -716.525702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.525702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.725702 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -192.338 Base-Backbone interact. energy: -0.010 local terms energy: -224.321205 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -55.017 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -708.335889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.335889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.335889 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -185.609 Base-Backbone interact. energy: -0.339 local terms energy: -221.712100 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: -63.000 (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: 282 Temperature: 1.150000 Total energy: -706.851988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.851988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.051988 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -189.571 Base-Backbone interact. energy: -1.222 local terms energy: -230.540192 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -62.688 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: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -618.091210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.091210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291210 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.501 local terms energy: -186.453329 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -33.607 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -457.538698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.538698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.738698 (E_RNA) where: Base-Base interactions energy: -228.787 where: short stacking energy: -96.494 Base-Backbone interact. energy: -0.857 local terms energy: -163.094223 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -11.466 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -465.463236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.463236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.663236 (E_RNA) where: Base-Base interactions energy: -226.344 where: short stacking energy: -109.379 Base-Backbone interact. energy: 1.416 local terms energy: -175.734522 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -24.491 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -422.777493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.777493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.377493 (E_RNA) where: Base-Base interactions energy: -217.628 where: short stacking energy: -92.868 Base-Backbone interact. energy: 4.565 local terms energy: -150.314789 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -16.893 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -866.739054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.739054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.539054 (E_RNA) where: Base-Base interactions energy: -553.771 where: short stacking energy: -238.569 Base-Backbone interact. energy: -1.419 local terms energy: -277.349871 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -75.996 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: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -826.636625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.636625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.836625 (E_RNA) where: Base-Base interactions energy: -520.213 where: short stacking energy: -204.998 Base-Backbone interact. energy: -0.767 local terms energy: -240.856187 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -61.829 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: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -836.980272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.980272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.180272 (E_RNA) where: Base-Base interactions energy: -526.100 where: short stacking energy: -197.465 Base-Backbone interact. energy: -1.442 local terms energy: -244.638896 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -61.414 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -744.271368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.271368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.271368 (E_RNA) where: Base-Base interactions energy: -459.937 where: short stacking energy: -208.758 Base-Backbone interact. energy: -0.116 local terms energy: -221.218437 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: -63.000 (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: 283 Temperature: 1.100000 Total energy: -723.987034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.987034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.187034 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -200.420 Base-Backbone interact. energy: -0.780 local terms energy: -235.987297 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -55.366 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -666.656787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.656787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656787 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -178.065 Base-Backbone interact. energy: 0.262 local terms energy: -222.122409 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: -63.000 (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: 283 Temperature: 1.200000 Total energy: -635.900564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.900564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100564 (E_RNA) where: Base-Base interactions energy: -366.285 where: short stacking energy: -160.440 Base-Backbone interact. energy: -1.611 local terms energy: -203.204645 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -46.426 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -496.019572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.019572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.819572 (E_RNA) where: Base-Base interactions energy: -269.506 where: short stacking energy: -116.601 Base-Backbone interact. energy: 0.312 local terms energy: -165.625103 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: -61.200 (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: 283 Temperature: 1.300000 Total energy: -458.441956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.441956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.641956 (E_RNA) where: Base-Base interactions energy: -225.386 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.155 local terms energy: -168.101480 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -23.897 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -422.674147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.674147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.074147 (E_RNA) where: Base-Base interactions energy: -212.230 where: short stacking energy: -86.808 Base-Backbone interact. energy: -0.011 local terms energy: -152.832981 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -13.179 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -850.199201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.199201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.199201 (E_RNA) where: Base-Base interactions energy: -549.230 where: short stacking energy: -228.070 Base-Backbone interact. energy: -1.072 local terms energy: -263.897458 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -72.214 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -821.957436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.957436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.157436 (E_RNA) where: Base-Base interactions energy: -500.884 where: short stacking energy: -218.847 Base-Backbone interact. energy: -1.819 local terms energy: -254.454761 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -74.318 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: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -836.162190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.162190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.162190 (E_RNA) where: Base-Base interactions energy: -524.067 where: short stacking energy: -227.966 Base-Backbone interact. energy: 0.182 local terms energy: -249.277598 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: -63.000 (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: 284 Temperature: 1.050000 Total energy: -740.733828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.733828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.933828 (E_RNA) where: Base-Base interactions energy: -444.209 where: short stacking energy: -182.267 Base-Backbone interact. energy: 0.208 local terms energy: -231.932171 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -56.820 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -683.481724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.481724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.481724 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -188.810 Base-Backbone interact. energy: -1.590 local terms energy: -206.535122 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: -63.000 (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: 284 Temperature: 1.150000 Total energy: -654.680554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.680554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880554 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -167.944 Base-Backbone interact. energy: -1.705 local terms energy: -198.291658 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -35.984 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -635.354937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.354937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554937 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -160.871 Base-Backbone interact. energy: 1.295 local terms energy: -202.435848 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -40.187 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -453.264956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.264956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.264956 (E_RNA) where: Base-Base interactions energy: -232.990 where: short stacking energy: -106.261 Base-Backbone interact. energy: -0.634 local terms energy: -156.641354 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -451.693682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.693682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893682 (E_RNA) where: Base-Base interactions energy: -236.004 where: short stacking energy: -108.424 Base-Backbone interact. energy: -1.121 local terms energy: -149.768732 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -3.996 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -459.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.528074 (E_RNA) where: Base-Base interactions energy: -227.850 where: short stacking energy: -94.607 Base-Backbone interact. energy: 2.294 local terms energy: -168.971579 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -9.813 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: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -863.083295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.083295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.083295 (E_RNA) where: Base-Base interactions energy: -552.284 where: short stacking energy: -244.699 Base-Backbone interact. energy: -0.378 local terms energy: -274.421604 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -81.613 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: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -821.705622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.705622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.905622 (E_RNA) where: Base-Base interactions energy: -507.106 where: short stacking energy: -227.694 Base-Backbone interact. energy: -0.523 local terms energy: -249.277113 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -67.755 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: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -814.880328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.880328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.080328 (E_RNA) where: Base-Base interactions energy: -507.023 where: short stacking energy: -212.977 Base-Backbone interact. energy: -0.024 local terms energy: -243.032845 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -65.911 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -735.502539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.502539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.502539 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -193.240 Base-Backbone interact. energy: -0.653 local terms energy: -232.288566 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: -63.000 (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: 285 Temperature: 1.100000 Total energy: -682.283037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.283037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.283037 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -157.585 Base-Backbone interact. energy: 0.251 local terms energy: -214.548566 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: -63.000 (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: 285 Temperature: 1.150000 Total energy: -649.938319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.938319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.138319 (E_RNA) where: Base-Base interactions energy: -368.569 where: short stacking energy: -167.918 Base-Backbone interact. energy: 3.437 local terms energy: -220.006644 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -48.685 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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -608.444874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.444874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.844874 (E_RNA) where: Base-Base interactions energy: -345.946 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.636 local terms energy: -204.263386 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -36.374 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: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -463.509064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.509064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.509064 (E_RNA) where: Base-Base interactions energy: -231.285 where: short stacking energy: -92.695 Base-Backbone interact. energy: -0.218 local terms energy: -169.005384 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: -63.000 (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: 285 Temperature: 1.300000 Total energy: -454.039552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.039552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.239552 (E_RNA) where: Base-Base interactions energy: -212.510 where: short stacking energy: -95.489 Base-Backbone interact. energy: -0.687 local terms energy: -176.042546 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -16.686 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -458.443776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.443776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.443776 (E_RNA) where: Base-Base interactions energy: -247.474 where: short stacking energy: -113.184 Base-Backbone interact. energy: 1.805 local terms energy: -149.775501 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: -63.000 (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: 286 Temperature: 0.900000 Total energy: -867.595231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.595231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.595231 (E_RNA) where: Base-Base interactions energy: -551.479 where: short stacking energy: -246.961 Base-Backbone interact. energy: -0.335 local terms energy: -279.780816 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -78.772 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -824.062132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.062132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.262132 (E_RNA) where: Base-Base interactions energy: -497.315 where: short stacking energy: -214.502 Base-Backbone interact. energy: -1.253 local terms energy: -260.694171 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -72.095 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: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -820.886940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.886940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.886940 (E_RNA) where: Base-Base interactions energy: -501.483 where: short stacking energy: -202.283 Base-Backbone interact. energy: -0.707 local terms energy: -255.697306 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: -63.000 (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: 286 Temperature: 1.050000 Total energy: -696.527347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.527347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.527347 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -181.462 Base-Backbone interact. energy: 0.402 local terms energy: -227.597330 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: -63.000 (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: 286 Temperature: 1.100000 Total energy: -696.178891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.178891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.378891 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -189.249 Base-Backbone interact. energy: -0.521 local terms energy: -215.970836 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -63.125 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -667.553241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.553241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.353241 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -172.185 Base-Backbone interact. energy: -2.437 local terms energy: -219.928319 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: -61.200 (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: 286 Temperature: 1.200000 Total energy: -616.035540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.035540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.635540 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -148.220 Base-Backbone interact. energy: 5.870 local terms energy: -186.878539 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -36.024 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -502.737970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.737970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.937970 (E_RNA) where: Base-Base interactions energy: -265.408 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.896 local terms energy: -171.633733 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -23.848 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -449.346247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.346247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.546247 (E_RNA) where: Base-Base interactions energy: -223.748 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.698 local terms energy: -160.100598 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -23.491 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -440.746683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.746683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.146683 (E_RNA) where: Base-Base interactions energy: -215.772 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.496 local terms energy: -166.878931 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -13.730 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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -866.633035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.633035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.633035 (E_RNA) where: Base-Base interactions energy: -555.739 where: short stacking energy: -253.896 Base-Backbone interact. energy: -1.123 local terms energy: -273.771507 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -77.002 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -847.341954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.341954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.541954 (E_RNA) where: Base-Base interactions energy: -532.329 where: short stacking energy: -217.302 Base-Backbone interact. energy: -0.895 local terms energy: -249.318154 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -70.292 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: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -804.524978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.524978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.524978 (E_RNA) where: Base-Base interactions energy: -512.528 where: short stacking energy: -210.808 Base-Backbone interact. energy: 3.508 local terms energy: -232.505042 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: -63.000 (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: 287 Temperature: 1.050000 Total energy: -777.737001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.737001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.937001 (E_RNA) where: Base-Base interactions energy: -463.864 where: short stacking energy: -206.134 Base-Backbone interact. energy: -0.157 local terms energy: -248.915868 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -70.121 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: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -698.800526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.800526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.000526 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -193.435 Base-Backbone interact. energy: 0.509 local terms energy: -214.431445 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -51.812 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -671.493802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.493802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693802 (E_RNA) where: Base-Base interactions energy: -386.483 where: short stacking energy: -178.437 Base-Backbone interact. energy: 1.207 local terms energy: -221.417258 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -56.270 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -631.741886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.741886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.741886 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -164.966 Base-Backbone interact. energy: 0.178 local terms energy: -192.886179 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -480.227949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.227949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.427949 (E_RNA) where: Base-Base interactions energy: -267.138 where: short stacking energy: -97.124 Base-Backbone interact. energy: -2.942 local terms energy: -145.347920 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -10.039 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -449.286249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.286249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.286249 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.373 local terms energy: -157.218860 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: -63.000 (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: -456.988258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.988258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.988258 (E_RNA) where: Base-Base interactions energy: -238.844 where: short stacking energy: -112.480 Base-Backbone interact. energy: -0.738 local terms energy: -154.406336 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: -63.000 (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: 288 Temperature: 0.900000 Total energy: -859.792499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.792499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.792499 (E_RNA) where: Base-Base interactions energy: -550.936 where: short stacking energy: -240.541 Base-Backbone interact. energy: -0.996 local terms energy: -271.860721 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -76.895 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -846.831027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.831027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.831027 (E_RNA) where: Base-Base interactions energy: -536.564 where: short stacking energy: -223.098 Base-Backbone interact. energy: -0.605 local terms energy: -246.662825 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: -63.000 (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: 288 Temperature: 1.000000 Total energy: -767.604468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.604468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.604468 (E_RNA) where: Base-Base interactions energy: -456.788 where: short stacking energy: -205.009 Base-Backbone interact. energy: -1.085 local terms energy: -246.731072 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: -63.000 (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: 288 Temperature: 1.050000 Total energy: -781.120571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.120571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.320571 (E_RNA) where: Base-Base interactions energy: -483.785 where: short stacking energy: -183.809 Base-Backbone interact. energy: 0.192 local terms energy: -232.727460 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -56.575 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -673.651589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.651589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851589 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -186.432 Base-Backbone interact. energy: -0.175 local terms energy: -225.137966 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -53.670 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: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -675.912333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.912333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.912333 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -181.911 Base-Backbone interact. energy: -0.346 local terms energy: -212.438245 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: -63.000 (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: 288 Temperature: 1.200000 Total energy: -645.810940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.810940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.010940 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -150.975 Base-Backbone interact. energy: -1.683 local terms energy: -197.609859 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.049 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -470.422847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.422847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.222847 (E_RNA) where: Base-Base interactions energy: -233.442 where: short stacking energy: -110.794 Base-Backbone interact. energy: 1.057 local terms energy: -176.838230 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: -61.200 (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: 288 Temperature: 1.300000 Total energy: -459.572925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.572925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.372925 (E_RNA) where: Base-Base interactions energy: -223.980 where: short stacking energy: -90.589 Base-Backbone interact. energy: 0.031 local terms energy: -174.424358 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: -61.200 (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: 288 Temperature: 1.350000 Total energy: -479.312878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.312878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.512878 (E_RNA) where: Base-Base interactions energy: -248.856 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.725 local terms energy: -164.932185 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -9.329 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -857.797309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.797309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.797309 (E_RNA) where: Base-Base interactions energy: -556.166 where: short stacking energy: -246.273 Base-Backbone interact. energy: -0.360 local terms energy: -265.271049 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -77.333 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: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -815.594716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.594716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.594716 (E_RNA) where: Base-Base interactions energy: -511.770 where: short stacking energy: -222.113 Base-Backbone interact. energy: -1.859 local terms energy: -238.965891 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -66.712 Dist. restrs. and SS energy: -63.000 (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: 289 Temperature: 1.000000 Total energy: -732.800111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.800111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.800111 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -185.956 Base-Backbone interact. energy: -0.196 local terms energy: -227.856981 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: -63.000 (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: 289 Temperature: 1.050000 Total energy: -771.657569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.657569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.857569 (E_RNA) where: Base-Base interactions energy: -474.008 where: short stacking energy: -194.899 Base-Backbone interact. energy: -1.119 local terms energy: -231.731285 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -63.074 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -673.393249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.393249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593249 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -191.377 Base-Backbone interact. energy: -0.668 local terms energy: -211.730823 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -57.786 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -678.635202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.635202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.435202 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -160.876 Base-Backbone interact. energy: -1.742 local terms energy: -211.803290 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: -61.200 (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: 289 Temperature: 1.200000 Total energy: -660.636188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.636188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.636188 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -162.864 Base-Backbone interact. energy: 0.088 local terms energy: -207.350204 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -524.215965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.215965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.415965 (E_RNA) where: Base-Base interactions energy: -268.432 where: short stacking energy: -108.533 Base-Backbone interact. energy: -1.082 local terms energy: -189.901831 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -31.666 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -451.852468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.852468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.652468 (E_RNA) where: Base-Base interactions energy: -222.544 where: short stacking energy: -96.870 Base-Backbone interact. energy: 1.159 local terms energy: -169.266919 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: -61.200 (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: 289 Temperature: 1.350000 Total energy: -431.515649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.515649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.515649 (E_RNA) where: Base-Base interactions energy: -214.554 where: short stacking energy: -91.226 Base-Backbone interact. energy: 0.145 local terms energy: -154.107062 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: -63.000 (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: 290 Temperature: 0.900000 Total energy: -847.996799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.996799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.996799 (E_RNA) where: Base-Base interactions energy: -564.392 where: short stacking energy: -243.073 Base-Backbone interact. energy: -0.313 local terms energy: -247.291349 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -70.351 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -842.282789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.282789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.482789 (E_RNA) where: Base-Base interactions energy: -514.612 where: short stacking energy: -222.926 Base-Backbone interact. energy: -2.450 local terms energy: -260.420124 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -66.585 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -805.544702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.544702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.744702 (E_RNA) where: Base-Base interactions energy: -501.880 where: short stacking energy: -219.734 Base-Backbone interact. energy: -1.468 local terms energy: -237.397158 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -64.172 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: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -728.406290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.406290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.606290 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -183.259 Base-Backbone interact. energy: -2.179 local terms energy: -232.499362 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -56.806 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -717.333195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.333195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.333195 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -202.933 Base-Backbone interact. energy: -0.309 local terms energy: -214.061389 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: -63.000 (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: 290 Temperature: 1.150000 Total energy: -658.154019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.154019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354019 (E_RNA) where: Base-Base interactions energy: -387.621 where: short stacking energy: -172.448 Base-Backbone interact. energy: 2.090 local terms energy: -207.823562 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -47.616 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -631.591905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.591905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591905 (E_RNA) where: Base-Base interactions energy: -354.601 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.124 local terms energy: -213.866676 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -540.077122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.877122 (E_RNA) where: Base-Base interactions energy: -298.211 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.019 local terms energy: -180.646811 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: -61.200 (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: 290 Temperature: 1.300000 Total energy: -468.884648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.884648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.884648 (E_RNA) where: Base-Base interactions energy: -239.990 where: short stacking energy: -103.753 Base-Backbone interact. energy: -1.156 local terms energy: -164.739233 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: -63.000 (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: 290 Temperature: 1.350000 Total energy: -426.297688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.297688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.897688 (E_RNA) where: Base-Base interactions energy: -220.591 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.038 local terms energy: -146.268978 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -12.188 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -859.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.200043 (E_RNA) where: Base-Base interactions energy: -553.356 where: short stacking energy: -243.508 Base-Backbone interact. energy: 0.174 local terms energy: -270.018930 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -78.091 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -824.882612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.882612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.082612 (E_RNA) where: Base-Base interactions energy: -516.861 where: short stacking energy: -217.448 Base-Backbone interact. energy: 1.368 local terms energy: -244.590103 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -73.352 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -817.421556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.421556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.421556 (E_RNA) where: Base-Base interactions energy: -525.392 where: short stacking energy: -228.520 Base-Backbone interact. energy: -0.903 local terms energy: -228.126295 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: -63.000 (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: 291 Temperature: 1.050000 Total energy: -722.068499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.068499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.268499 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -177.852 Base-Backbone interact. energy: -1.163 local terms energy: -215.684461 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -52.523 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -683.459712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.459712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.459712 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -189.504 Base-Backbone interact. energy: 1.365 local terms energy: -204.712125 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: -63.000 (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: 291 Temperature: 1.150000 Total energy: -632.691672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.691672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691672 (E_RNA) where: Base-Base interactions energy: -361.446 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.397 local terms energy: -207.848388 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: -63.000 (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: 291 Temperature: 1.200000 Total energy: -603.545657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.545657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.745657 (E_RNA) where: Base-Base interactions energy: -352.961 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.037 local terms energy: -185.748110 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -37.794 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -508.087081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.087081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.887081 (E_RNA) where: Base-Base interactions energy: -273.154 where: short stacking energy: -118.878 Base-Backbone interact. energy: -0.203 local terms energy: -173.530457 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: -61.200 (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: 291 Temperature: 1.300000 Total energy: -465.578286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.578286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.578286 (E_RNA) where: Base-Base interactions energy: -257.223 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.624 local terms energy: -144.731546 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: -63.000 (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: 291 Temperature: 1.350000 Total energy: -435.287588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.287588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.287588 (E_RNA) where: Base-Base interactions energy: -207.513 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.460 local terms energy: -164.314794 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: -63.000 (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: 292 Temperature: 0.900000 Total energy: -851.153396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.153396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.153396 (E_RNA) where: Base-Base interactions energy: -542.507 where: short stacking energy: -232.343 Base-Backbone interact. energy: -1.688 local terms energy: -270.958707 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -80.206 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -829.337392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.337392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.337392 (E_RNA) where: Base-Base interactions energy: -515.768 where: short stacking energy: -212.265 Base-Backbone interact. energy: -0.027 local terms energy: -250.542898 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: -63.000 (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: 292 Temperature: 1.000000 Total energy: -824.254254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.254254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.454254 (E_RNA) where: Base-Base interactions energy: -522.559 where: short stacking energy: -215.236 Base-Backbone interact. energy: -0.900 local terms energy: -235.995054 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -62.919 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -753.093694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.093694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.293694 (E_RNA) where: Base-Base interactions energy: -452.533 where: short stacking energy: -189.099 Base-Backbone interact. energy: -0.844 local terms energy: -234.915997 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -57.023 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: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -678.751721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.751721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.951721 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -179.555 Base-Backbone interact. energy: -1.036 local terms energy: -226.302980 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -48.261 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: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -671.558402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.558402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.758402 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.694 local terms energy: -207.029314 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -48.879 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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -601.779685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.979685 (E_RNA) where: Base-Base interactions energy: -342.946 where: short stacking energy: -154.603 Base-Backbone interact. energy: -1.175 local terms energy: -192.859371 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -38.368 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -452.310468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.310468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.510468 (E_RNA) where: Base-Base interactions energy: -224.337 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.894 local terms energy: -162.279052 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -16.557 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -428.578229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.578229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.578229 (E_RNA) where: Base-Base interactions energy: -218.241 where: short stacking energy: -102.159 Base-Backbone interact. energy: -1.460 local terms energy: -145.877810 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: -63.000 (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: -457.620219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.620219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.820219 (E_RNA) where: Base-Base interactions energy: -218.880 where: short stacking energy: -97.913 Base-Backbone interact. energy: -1.513 local terms energy: -172.427076 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -19.608 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: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -855.905404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.905404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.905404 (E_RNA) where: Base-Base interactions energy: -556.429 where: short stacking energy: -244.641 Base-Backbone interact. energy: -1.955 local terms energy: -261.521887 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -79.416 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -833.428342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.428342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.628342 (E_RNA) where: Base-Base interactions energy: -529.199 where: short stacking energy: -190.179 Base-Backbone interact. energy: -0.629 local terms energy: -238.800183 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -62.793 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: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -810.471372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.471372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.671372 (E_RNA) where: Base-Base interactions energy: -520.363 where: short stacking energy: -219.228 Base-Backbone interact. energy: -1.238 local terms energy: -224.070820 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -63.510 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: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -753.317590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.317590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.517590 (E_RNA) where: Base-Base interactions energy: -452.682 where: short stacking energy: -195.422 Base-Backbone interact. energy: -2.579 local terms energy: -233.256921 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -54.319 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -695.578594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.578594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.578594 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -187.194 Base-Backbone interact. energy: -0.128 local terms energy: -226.860923 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: -63.000 (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: 293 Temperature: 1.150000 Total energy: -610.541138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.541138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.741138 (E_RNA) where: Base-Base interactions energy: -339.989 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.133 local terms energy: -205.618669 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -43.501 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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -638.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002564 (E_RNA) where: Base-Base interactions energy: -379.715 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.214 local terms energy: -197.073504 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: -61.200 (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: 293 Temperature: 1.250000 Total energy: -564.058814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.058814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.858814 (E_RNA) where: Base-Base interactions energy: -296.740 where: short stacking energy: -125.684 Base-Backbone interact. energy: -1.292 local terms energy: -204.826838 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: -61.200 (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: 293 Temperature: 1.300000 Total energy: -438.480054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.480054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.480054 (E_RNA) where: Base-Base interactions energy: -225.337 where: short stacking energy: -103.707 Base-Backbone interact. energy: -0.664 local terms energy: -149.478377 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: -63.000 (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: 293 Temperature: 1.350000 Total energy: -429.680054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.680054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.680054 (E_RNA) where: Base-Base interactions energy: -223.089 where: short stacking energy: -100.999 Base-Backbone interact. energy: 0.107 local terms energy: -143.697890 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: -63.000 (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: 294 Temperature: 0.900000 Total energy: -863.760214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.760214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.360214 (E_RNA) where: Base-Base interactions energy: -566.394 where: short stacking energy: -244.419 Base-Backbone interact. energy: -0.599 local terms energy: -264.366405 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -74.295 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: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -827.643359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.643359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.643359 (E_RNA) where: Base-Base interactions energy: -526.542 where: short stacking energy: -216.072 Base-Backbone interact. energy: -1.529 local terms energy: -236.572003 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -66.025 Dist. restrs. and SS energy: -63.000 (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: 294 Temperature: 1.000000 Total energy: -815.646145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.646145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.846145 (E_RNA) where: Base-Base interactions energy: -501.368 where: short stacking energy: -220.353 Base-Backbone interact. energy: -0.427 local terms energy: -249.051675 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -66.974 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -761.467388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.467388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.467388 (E_RNA) where: Base-Base interactions energy: -455.285 where: short stacking energy: -182.958 Base-Backbone interact. energy: -1.169 local terms energy: -242.014363 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: -63.000 (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: 294 Temperature: 1.100000 Total energy: -678.120722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.120722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.920722 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.059 local terms energy: -213.144043 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: -61.200 (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: 294 Temperature: 1.150000 Total energy: -644.304257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.304257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.304257 (E_RNA) where: Base-Base interactions energy: -382.100 where: short stacking energy: -163.743 Base-Backbone interact. energy: 0.832 local terms energy: -200.035801 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: -63.000 (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: 294 Temperature: 1.200000 Total energy: -630.959914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.959914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959914 (E_RNA) where: Base-Base interactions energy: -355.225 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.049 local terms energy: -212.685771 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -509.677208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.677208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.477208 (E_RNA) where: Base-Base interactions energy: -278.047 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.644 local terms energy: -169.786888 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: -61.200 (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: 294 Temperature: 1.300000 Total energy: -450.447930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.447930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.447930 (E_RNA) where: Base-Base interactions energy: -225.130 where: short stacking energy: -90.424 Base-Backbone interact. energy: -1.606 local terms energy: -160.712467 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: -63.000 (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: 294 Temperature: 1.350000 Total energy: -440.749819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.749819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.749819 (E_RNA) where: Base-Base interactions energy: -226.011 where: short stacking energy: -111.041 Base-Backbone interact. energy: 2.169 local terms energy: -153.907383 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: -63.000 (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: 295 Temperature: 0.900000 Total energy: -860.091386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.091386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.091386 (E_RNA) where: Base-Base interactions energy: -547.676 where: short stacking energy: -239.442 Base-Backbone interact. energy: 0.769 local terms energy: -277.183582 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -40.507 tors. eta vs tors. theta energy: -74.940 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: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -843.461139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.461139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.661139 (E_RNA) where: Base-Base interactions energy: -526.674 where: short stacking energy: -217.639 Base-Backbone interact. energy: -0.869 local terms energy: -251.117904 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -68.547 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: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -806.951477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.951477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.151477 (E_RNA) where: Base-Base interactions energy: -517.039 where: short stacking energy: -209.211 Base-Backbone interact. energy: -0.552 local terms energy: -224.560150 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -63.995 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -758.020795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.020795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.020795 (E_RNA) where: Base-Base interactions energy: -463.075 where: short stacking energy: -198.427 Base-Backbone interact. energy: 0.146 local terms energy: -232.091419 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: -63.000 (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: 295 Temperature: 1.100000 Total energy: -676.542679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.542679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.742679 (E_RNA) where: Base-Base interactions energy: -420.115 where: short stacking energy: -185.632 Base-Backbone interact. energy: 5.028 local terms energy: -196.655936 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -46.093 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -675.828156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.828156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.028156 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -182.179 Base-Backbone interact. energy: -0.485 local terms energy: -197.211127 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -53.679 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -589.374716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574716 (E_RNA) where: Base-Base interactions energy: -334.342 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.015 local terms energy: -190.218447 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -34.413 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -482.837504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.837504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.837504 (E_RNA) where: Base-Base interactions energy: -255.727 where: short stacking energy: -114.997 Base-Backbone interact. energy: -0.158 local terms energy: -163.952708 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: -63.000 (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: 295 Temperature: 1.300000 Total energy: -494.190904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.190904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.390904 (E_RNA) where: Base-Base interactions energy: -252.722 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.298 local terms energy: -176.370610 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -26.222 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -440.471554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.471554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.071554 (E_RNA) where: Base-Base interactions energy: -204.345 where: short stacking energy: -86.467 Base-Backbone interact. energy: 0.320 local terms energy: -177.047313 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -11.160 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: 296 Temperature: 0.900000 Total energy: -851.167487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.167487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.367487 (E_RNA) where: Base-Base interactions energy: -543.558 where: short stacking energy: -218.382 Base-Backbone interact. energy: -1.368 local terms energy: -241.441336 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -63.018 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -858.432065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.432065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.232065 (E_RNA) where: Base-Base interactions energy: -553.805 where: short stacking energy: -237.476 Base-Backbone interact. energy: -0.165 local terms energy: -270.261308 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -78.554 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -803.587509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.587509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.787509 (E_RNA) where: Base-Base interactions energy: -494.200 where: short stacking energy: -212.404 Base-Backbone interact. energy: 0.385 local terms energy: -244.972529 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -67.123 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -749.450555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.450555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.450555 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -195.515 Base-Backbone interact. energy: 3.012 local terms energy: -226.327337 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: -63.000 (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: 296 Temperature: 1.100000 Total energy: -679.812763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.812763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.012763 (E_RNA) where: Base-Base interactions energy: -388.497 where: short stacking energy: -179.445 Base-Backbone interact. energy: 0.968 local terms energy: -227.484030 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -51.940 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: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -623.553929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.553929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753929 (E_RNA) where: Base-Base interactions energy: -354.310 where: short stacking energy: -149.260 Base-Backbone interact. energy: 0.428 local terms energy: -204.871130 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -45.701 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -589.308194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.308194 (E_RNA) where: Base-Base interactions energy: -345.898 where: short stacking energy: -123.559 Base-Backbone interact. energy: 0.734 local terms energy: -181.144222 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -470.729064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.729064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.929064 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -104.821 Base-Backbone interact. energy: -0.586 local terms energy: -183.068774 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -26.810 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -455.689022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.689022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.289022 (E_RNA) where: Base-Base interactions energy: -239.461 where: short stacking energy: -91.400 Base-Backbone interact. energy: -2.775 local terms energy: -154.053377 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -8.548 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -444.162138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.162138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.362138 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.918 local terms energy: -147.804665 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -10.754 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: 297 Temperature: 0.900000 Total energy: -865.167615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.167615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.367615 (E_RNA) where: Base-Base interactions energy: -538.823 where: short stacking energy: -232.736 Base-Backbone interact. energy: 2.287 local terms energy: -263.831540 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -72.760 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: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -830.035793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.035793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.035793 (E_RNA) where: Base-Base interactions energy: -536.237 where: short stacking energy: -225.460 Base-Backbone interact. energy: -0.295 local terms energy: -257.503418 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -81.587 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: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -819.916586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.916586 (E_RNA) where: Base-Base interactions energy: -509.602 where: short stacking energy: -218.695 Base-Backbone interact. energy: -0.877 local terms energy: -246.437444 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -71.746 Dist. restrs. and SS energy: -63.000 (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: -762.860741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.860741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.060741 (E_RNA) where: Base-Base interactions energy: -470.456 where: short stacking energy: -202.672 Base-Backbone interact. energy: -2.294 local terms energy: -225.310473 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -68.727 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -695.065008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.065008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.865008 (E_RNA) where: Base-Base interactions energy: -405.931 where: short stacking energy: -180.455 Base-Backbone interact. energy: -0.086 local terms energy: -227.848370 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: -61.200 (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: 297 Temperature: 1.150000 Total energy: -678.248728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.248728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.448728 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -190.658 Base-Backbone interact. energy: -0.700 local terms energy: -205.869102 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -55.928 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -629.861419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.861419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.861419 (E_RNA) where: Base-Base interactions energy: -355.888 where: short stacking energy: -152.740 Base-Backbone interact. energy: 1.834 local terms energy: -212.806964 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: -63.000 (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: 297 Temperature: 1.250000 Total energy: -448.823002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.823002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.823002 (E_RNA) where: Base-Base interactions energy: -235.897 where: short stacking energy: -112.772 Base-Backbone interact. energy: 1.724 local terms energy: -151.650183 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -448.945780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.945780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.745780 (E_RNA) where: Base-Base interactions energy: -224.279 where: short stacking energy: -105.706 Base-Backbone interact. energy: 0.306 local terms energy: -163.773264 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: -61.200 (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: 297 Temperature: 1.350000 Total energy: -439.680195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.680195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.680195 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -100.705 Base-Backbone interact. energy: 1.493 local terms energy: -155.601390 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: -63.000 (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: 298 Temperature: 0.900000 Total energy: -857.470296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.470296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.670296 (E_RNA) where: Base-Base interactions energy: -536.318 where: short stacking energy: -224.855 Base-Backbone interact. energy: -0.451 local terms energy: -255.901098 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -67.418 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: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -824.253124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.253124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.253124 (E_RNA) where: Base-Base interactions energy: -521.173 where: short stacking energy: -226.174 Base-Backbone interact. energy: -0.578 local terms energy: -266.501882 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -78.752 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: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -819.648457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.648457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.648457 (E_RNA) where: Base-Base interactions energy: -500.984 where: short stacking energy: -211.705 Base-Backbone interact. energy: -0.693 local terms energy: -254.970517 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: -63.000 (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: 298 Temperature: 1.050000 Total energy: -766.378651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.378651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.578651 (E_RNA) where: Base-Base interactions energy: -460.193 where: short stacking energy: -204.375 Base-Backbone interact. energy: 2.944 local terms energy: -244.329546 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -65.310 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -708.140567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.140567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.340567 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -190.696 Base-Backbone interact. energy: -0.629 local terms energy: -227.990352 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -54.858 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -670.634792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.634792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834792 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -170.971 Base-Backbone interact. energy: -1.154 local terms energy: -215.148075 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -48.648 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -633.868890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.868890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.068890 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -159.785 Base-Backbone interact. energy: -1.320 local terms energy: -188.581847 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -46.037 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: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -466.542472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.542472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.542472 (E_RNA) where: Base-Base interactions energy: -238.828 where: short stacking energy: -106.589 Base-Backbone interact. energy: -0.189 local terms energy: -164.525349 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: -63.000 (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: 298 Temperature: 1.300000 Total energy: -457.988995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.988995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.988995 (E_RNA) where: Base-Base interactions energy: -228.675 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.595 local terms energy: -165.718476 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -445.363276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.363276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.563276 (E_RNA) where: Base-Base interactions energy: -237.225 where: short stacking energy: -110.293 Base-Backbone interact. energy: 0.001 local terms energy: -143.339724 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -11.868 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: 299 Temperature: 0.900000 Total energy: -839.868628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.868628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.068628 (E_RNA) where: Base-Base interactions energy: -531.331 where: short stacking energy: -217.918 Base-Backbone interact. energy: 0.964 local terms energy: -244.702427 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -67.030 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: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -823.013443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.013443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.013443 (E_RNA) where: Base-Base interactions energy: -535.324 where: short stacking energy: -231.841 Base-Backbone interact. energy: -0.057 local terms energy: -251.631752 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -78.672 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: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -794.913919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.913919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.113919 (E_RNA) where: Base-Base interactions energy: -501.595 where: short stacking energy: -199.373 Base-Backbone interact. energy: -1.389 local terms energy: -227.129887 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -63.256 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -752.599652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.599652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.599652 (E_RNA) where: Base-Base interactions energy: -460.146 where: short stacking energy: -194.967 Base-Backbone interact. energy: -0.406 local terms energy: -229.047212 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: -63.000 (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: 299 Temperature: 1.100000 Total energy: -663.369583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.369583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369583 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -170.229 Base-Backbone interact. energy: 0.142 local terms energy: -203.580120 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: -63.000 (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: 299 Temperature: 1.150000 Total energy: -660.047260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.047260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.247260 (E_RNA) where: Base-Base interactions energy: -377.383 where: short stacking energy: -161.571 Base-Backbone interact. energy: 1.981 local terms energy: -219.844679 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -52.146 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -643.371400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.371400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571400 (E_RNA) where: Base-Base interactions energy: -365.036 where: short stacking energy: -155.247 Base-Backbone interact. energy: 1.144 local terms energy: -214.678743 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -48.733 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -445.210173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.210173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.010173 (E_RNA) where: Base-Base interactions energy: -207.087 where: short stacking energy: -96.556 Base-Backbone interact. energy: -0.614 local terms energy: -176.308591 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: -61.200 (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: 299 Temperature: 1.300000 Total energy: -444.963969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.963969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.563969 (E_RNA) where: Base-Base interactions energy: -215.616 where: short stacking energy: -97.993 Base-Backbone interact. energy: 2.076 local terms energy: -172.023895 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -14.968 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -445.559211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.559211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.559211 (E_RNA) where: Base-Base interactions energy: -230.558 where: short stacking energy: -116.292 Base-Backbone interact. energy: -0.576 local terms energy: -151.425366 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: -63.000 (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: 300 Temperature: 0.900000 Total energy: -827.720745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.720745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.720745 (E_RNA) where: Base-Base interactions energy: -539.116 where: short stacking energy: -235.028 Base-Backbone interact. energy: -1.240 local terms energy: -251.365224 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -75.536 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -835.468989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.468989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.668989 (E_RNA) where: Base-Base interactions energy: -529.129 where: short stacking energy: -221.094 Base-Backbone interact. energy: -1.194 local terms energy: -240.346064 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -64.822 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: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -812.910702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.910702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.110702 (E_RNA) where: Base-Base interactions energy: -498.888 where: short stacking energy: -217.652 Base-Backbone interact. energy: -1.399 local terms energy: -247.823185 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -70.071 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: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -723.769392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.769392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.569392 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -189.177 Base-Backbone interact. energy: 2.108 local terms energy: -233.623267 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -56.428 Dist. restrs. and SS energy: -61.200 (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: 300 Temperature: 1.100000 Total energy: -688.502175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.502175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.702175 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -190.470 Base-Backbone interact. energy: 0.996 local terms energy: -211.133680 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -52.061 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: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -703.750198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.750198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.750198 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -178.665 Base-Backbone interact. energy: -0.227 local terms energy: -237.334274 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: -63.000 (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: 300 Temperature: 1.200000 Total energy: -631.802175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.802175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002175 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -151.733 Base-Backbone interact. energy: 0.510 local terms energy: -209.769052 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -44.262 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: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -512.359255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.359255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.559255 (E_RNA) where: Base-Base interactions energy: -273.205 where: short stacking energy: -120.807 Base-Backbone interact. energy: 1.968 local terms energy: -176.322385 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -27.836 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -445.527688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.527688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.727688 (E_RNA) where: Base-Base interactions energy: -205.480 where: short stacking energy: -93.488 Base-Backbone interact. energy: -0.717 local terms energy: -174.530764 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -26.661 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -426.199792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.199792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.999792 (E_RNA) where: Base-Base interactions energy: -216.057 where: short stacking energy: -99.272 Base-Backbone interact. energy: 0.904 local terms energy: -149.846393 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: -61.200 (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: 301 Temperature: 0.900000 Total energy: -826.224671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.224671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.224671 (E_RNA) where: Base-Base interactions energy: -524.668 where: short stacking energy: -241.561 Base-Backbone interact. energy: -0.040 local terms energy: -265.516789 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -76.155 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -840.660943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.660943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.860943 (E_RNA) where: Base-Base interactions energy: -526.026 where: short stacking energy: -206.042 Base-Backbone interact. energy: -1.642 local terms energy: -248.192676 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -69.412 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: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -815.476249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.476249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.676249 (E_RNA) where: Base-Base interactions energy: -516.038 where: short stacking energy: -220.096 Base-Backbone interact. energy: -0.879 local terms energy: -233.759279 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -67.034 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -733.291425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.291425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.491425 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -199.303 Base-Backbone interact. energy: -1.335 local terms energy: -233.370813 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -54.460 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -678.613256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.613256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.613256 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -179.065 Base-Backbone interact. energy: -0.776 local terms energy: -218.116903 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: -63.000 (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: 301 Temperature: 1.150000 Total energy: -704.477632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.477632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.677632 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -189.296 Base-Backbone interact. energy: -0.410 local terms energy: -229.186700 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -58.414 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -645.280427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.280427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480427 (E_RNA) where: Base-Base interactions energy: -366.759 where: short stacking energy: -166.162 Base-Backbone interact. energy: -1.206 local terms energy: -212.515893 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -47.338 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -458.879482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.879482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.079482 (E_RNA) where: Base-Base interactions energy: -231.087 where: short stacking energy: -106.304 Base-Backbone interact. energy: 0.340 local terms energy: -163.332128 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -20.973 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: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -481.798985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.798985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.998985 (E_RNA) where: Base-Base interactions energy: -254.766 where: short stacking energy: -124.078 Base-Backbone interact. energy: -1.401 local terms energy: -160.831827 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -13.787 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -439.138658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.138658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.338658 (E_RNA) where: Base-Base interactions energy: -217.335 where: short stacking energy: -97.035 Base-Backbone interact. energy: 0.597 local terms energy: -157.599963 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -15.069 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: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -849.585186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.585186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.785186 (E_RNA) where: Base-Base interactions energy: -518.898 where: short stacking energy: -209.392 Base-Backbone interact. energy: -2.250 local terms energy: -263.636429 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -69.064 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -819.797132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.797132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.797132 (E_RNA) where: Base-Base interactions energy: -515.734 where: short stacking energy: -237.422 Base-Backbone interact. energy: -2.561 local terms energy: -265.502492 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -76.577 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: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -800.217403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.217403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.817403 (E_RNA) where: Base-Base interactions energy: -491.831 where: short stacking energy: -216.743 Base-Backbone interact. energy: -0.203 local terms energy: -248.783845 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -68.719 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -737.605761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.605761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.805761 (E_RNA) where: Base-Base interactions energy: -452.520 where: short stacking energy: -203.670 Base-Backbone interact. energy: 0.389 local terms energy: -220.675321 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -61.385 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -662.132541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.132541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332541 (E_RNA) where: Base-Base interactions energy: -387.096 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.056 local terms energy: -210.180331 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -50.434 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: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -664.266690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.266690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.466690 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -174.239 Base-Backbone interact. energy: -1.102 local terms energy: -219.731446 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -53.296 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -642.767837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.767837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.967837 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -166.466 Base-Backbone interact. energy: 0.230 local terms energy: -206.466582 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -52.100 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -477.337607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.337607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.337607 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -117.604 Base-Backbone interact. energy: -0.377 local terms energy: -172.014384 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -474.965951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.965951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.165951 (E_RNA) where: Base-Base interactions energy: -238.685 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.487 local terms energy: -170.994716 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -15.740 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -485.227593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.227593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.227593 (E_RNA) where: Base-Base interactions energy: -246.245 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.560 local terms energy: -175.422522 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: -63.000 (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: -846.267292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.267292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.467292 (E_RNA) where: Base-Base interactions energy: -526.347 where: short stacking energy: -214.705 Base-Backbone interact. energy: -2.156 local terms energy: -252.963545 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -67.863 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -813.630549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.630549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.630549 (E_RNA) where: Base-Base interactions energy: -530.498 where: short stacking energy: -232.671 Base-Backbone interact. energy: -0.877 local terms energy: -246.255354 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -76.026 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: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -811.786533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.786533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.986533 (E_RNA) where: Base-Base interactions energy: -508.233 where: short stacking energy: -217.485 Base-Backbone interact. energy: -0.176 local terms energy: -238.578149 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -67.972 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: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -717.020429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.020429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.020429 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -180.681 Base-Backbone interact. energy: -0.927 local terms energy: -225.861494 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: -63.000 (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: 303 Temperature: 1.100000 Total energy: -654.601131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.601131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801131 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -182.469 Base-Backbone interact. energy: -0.451 local terms energy: -201.813440 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -51.305 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -674.646550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.646550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.646550 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -185.617 Base-Backbone interact. energy: 1.256 local terms energy: -186.704827 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: -63.000 (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: 303 Temperature: 1.200000 Total energy: -654.072804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.072804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272804 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.164 local terms energy: -202.802982 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -51.088 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -532.083114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.283114 (E_RNA) where: Base-Base interactions energy: -282.661 where: short stacking energy: -136.050 Base-Backbone interact. energy: -0.736 local terms energy: -183.886439 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -33.746 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -464.352308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.352308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.152308 (E_RNA) where: Base-Base interactions energy: -247.229 where: short stacking energy: -115.119 Base-Backbone interact. energy: -0.560 local terms energy: -164.363298 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -35.467 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -451.488967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.488967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.288967 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -103.160 Base-Backbone interact. energy: 0.510 local terms energy: -150.265303 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: -61.200 (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: 304 Temperature: 0.900000 Total energy: -829.182050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.182050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.182050 (E_RNA) where: Base-Base interactions energy: -524.376 where: short stacking energy: -233.604 Base-Backbone interact. energy: -1.303 local terms energy: -267.503470 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -78.251 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: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -854.604417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.604417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.804417 (E_RNA) where: Base-Base interactions energy: -540.678 where: short stacking energy: -224.436 Base-Backbone interact. energy: -0.854 local terms energy: -248.273084 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -68.426 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -819.462107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.462107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.662107 (E_RNA) where: Base-Base interactions energy: -508.270 where: short stacking energy: -216.707 Base-Backbone interact. energy: -0.713 local terms energy: -245.678806 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -65.330 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -715.107010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.107010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.307010 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -184.081 Base-Backbone interact. energy: -0.798 local terms energy: -232.417920 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -51.762 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -710.248794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.248794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.248794 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -184.098 Base-Backbone interact. energy: -0.811 local terms energy: -205.955500 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -56.579 Dist. restrs. and SS energy: -63.000 (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: 304 Temperature: 1.150000 Total energy: -663.505741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.505741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705741 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.178 local terms energy: -208.520304 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -47.079 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -630.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990189 (E_RNA) where: Base-Base interactions energy: -364.610 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.286 local terms energy: -201.094200 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -46.900 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -503.501858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.501858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.701858 (E_RNA) where: Base-Base interactions energy: -263.448 where: short stacking energy: -127.805 Base-Backbone interact. energy: 0.407 local terms energy: -175.660956 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -29.495 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -434.336419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.336419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.136419 (E_RNA) where: Base-Base interactions energy: -214.732 where: short stacking energy: -84.245 Base-Backbone interact. energy: 0.322 local terms energy: -158.727051 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: -61.200 (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: 304 Temperature: 1.350000 Total energy: -430.737245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.737245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.337245 (E_RNA) where: Base-Base interactions energy: -193.916 where: short stacking energy: -97.376 Base-Backbone interact. energy: -0.316 local terms energy: -177.105229 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -19.976 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -824.267540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.267540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.267540 (E_RNA) where: Base-Base interactions energy: -529.048 where: short stacking energy: -223.107 Base-Backbone interact. energy: -1.437 local terms energy: -257.781819 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -69.812 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: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -821.676087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.676087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.876087 (E_RNA) where: Base-Base interactions energy: -499.385 where: short stacking energy: -205.685 Base-Backbone interact. energy: -0.903 local terms energy: -256.588506 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -66.966 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: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -812.514037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.514037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.514037 (E_RNA) where: Base-Base interactions energy: -501.478 where: short stacking energy: -206.725 Base-Backbone interact. energy: 0.121 local terms energy: -248.157183 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -71.292 Dist. restrs. and SS energy: -63.000 (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: 305 Temperature: 1.050000 Total energy: -721.748371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.748371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.948371 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -188.015 Base-Backbone interact. energy: -1.176 local terms energy: -235.386872 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -59.977 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -687.123576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.123576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.323576 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -183.450 Base-Backbone interact. energy: -1.129 local terms energy: -203.668464 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -52.769 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -670.733697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.733697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.533697 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -175.632 Base-Backbone interact. energy: 2.023 local terms energy: -206.734624 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: -61.200 (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: 305 Temperature: 1.200000 Total energy: -611.760508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.760508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960508 (E_RNA) where: Base-Base interactions energy: -356.330 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.030 local terms energy: -190.601191 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -45.741 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -460.734713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.934713 (E_RNA) where: Base-Base interactions energy: -225.294 where: short stacking energy: -94.815 Base-Backbone interact. energy: -0.505 local terms energy: -170.135768 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -13.167 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -466.062489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.062489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862489 (E_RNA) where: Base-Base interactions energy: -234.445 where: short stacking energy: -100.958 Base-Backbone interact. energy: -1.284 local terms energy: -169.133513 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: -61.200 (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: -452.263825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.263825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.463825 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -106.808 Base-Backbone interact. energy: -0.552 local terms energy: -170.849936 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -22.717 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: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -836.116674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.116674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.116674 (E_RNA) where: Base-Base interactions energy: -539.739 where: short stacking energy: -230.449 Base-Backbone interact. energy: -0.895 local terms energy: -259.482876 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -74.122 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -813.684264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.684264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.684264 (E_RNA) where: Base-Base interactions energy: -502.241 where: short stacking energy: -208.846 Base-Backbone interact. energy: -1.269 local terms energy: -247.174686 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: -63.000 (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: 306 Temperature: 1.000000 Total energy: -813.170332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.170332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.170332 (E_RNA) where: Base-Base interactions energy: -487.949 where: short stacking energy: -217.378 Base-Backbone interact. energy: -1.766 local terms energy: -260.454927 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -69.956 Dist. restrs. and SS energy: -63.000 (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: 306 Temperature: 1.050000 Total energy: -737.641672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.641672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.841672 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -196.026 Base-Backbone interact. energy: -0.616 local terms energy: -235.653104 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -64.176 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: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -692.031488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.031488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.431488 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -187.205 Base-Backbone interact. energy: -1.098 local terms energy: -195.277695 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.944 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -677.865423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.865423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.665423 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.791 local terms energy: -227.240157 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: -61.200 (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: 306 Temperature: 1.200000 Total energy: -555.515985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.515985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.115985 (E_RNA) where: Base-Base interactions energy: -315.550 where: short stacking energy: -129.435 Base-Backbone interact. energy: 1.214 local terms energy: -181.779682 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -30.414 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -446.583149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.583149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.783149 (E_RNA) where: Base-Base interactions energy: -209.153 where: short stacking energy: -90.969 Base-Backbone interact. energy: -1.089 local terms energy: -171.540769 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -16.437 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -446.650549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.650549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.650549 (E_RNA) where: Base-Base interactions energy: -220.716 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.371 local terms energy: -162.563468 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: -63.000 (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: -436.547911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.547911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.747911 (E_RNA) where: Base-Base interactions energy: -226.560 where: short stacking energy: -106.753 Base-Backbone interact. energy: -0.943 local terms energy: -144.244901 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -16.138 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -822.079925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.079925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.079925 (E_RNA) where: Base-Base interactions energy: -543.089 where: short stacking energy: -224.332 Base-Backbone interact. energy: 0.208 local terms energy: -243.199059 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -73.690 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: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -827.365713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.365713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.565713 (E_RNA) where: Base-Base interactions energy: -505.148 where: short stacking energy: -217.696 Base-Backbone interact. energy: -0.987 local terms energy: -256.430965 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -70.605 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: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -811.835107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.835107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.835107 (E_RNA) where: Base-Base interactions energy: -493.026 where: short stacking energy: -224.001 Base-Backbone interact. energy: -1.396 local terms energy: -254.413045 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: -63.000 (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: 307 Temperature: 1.050000 Total energy: -731.720378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.720378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.920378 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -198.899 Base-Backbone interact. energy: -0.975 local terms energy: -225.287559 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -59.125 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: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -690.538612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.538612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.738612 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -181.685 Base-Backbone interact. energy: -0.335 local terms energy: -232.761518 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -58.421 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -702.854433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.854433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.854433 (E_RNA) where: Base-Base interactions energy: -414.882 where: short stacking energy: -188.642 Base-Backbone interact. energy: -0.934 local terms energy: -224.038380 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: -63.000 (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: 307 Temperature: 1.200000 Total energy: -632.997716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.997716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997716 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.148 local terms energy: -202.544813 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -465.659271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.659271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.659271 (E_RNA) where: Base-Base interactions energy: -240.787 where: short stacking energy: -103.826 Base-Backbone interact. energy: 4.236 local terms energy: -166.108536 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: -63.000 (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: 307 Temperature: 1.300000 Total energy: -459.468675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.468675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.068675 (E_RNA) where: Base-Base interactions energy: -226.547 where: short stacking energy: -115.729 Base-Backbone interact. energy: 1.342 local terms energy: -174.863850 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -17.674 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -454.702616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.702616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702616 (E_RNA) where: Base-Base interactions energy: -232.215 where: short stacking energy: -98.293 Base-Backbone interact. energy: 7.034 local terms energy: -166.521506 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: -63.000 (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: -856.059390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.059390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.259390 (E_RNA) where: Base-Base interactions energy: -536.699 where: short stacking energy: -220.800 Base-Backbone interact. energy: -0.942 local terms energy: -253.618705 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -65.829 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -819.472516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.472516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.472516 (E_RNA) where: Base-Base interactions energy: -526.268 where: short stacking energy: -221.556 Base-Backbone interact. energy: -0.466 local terms energy: -256.739081 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -73.212 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -815.742284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.742284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.942284 (E_RNA) where: Base-Base interactions energy: -500.943 where: short stacking energy: -208.794 Base-Backbone interact. energy: -0.700 local terms energy: -249.299112 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -70.240 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -703.596085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.596085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.796085 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -176.325 Base-Backbone interact. energy: -0.789 local terms energy: -216.836129 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -50.725 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -696.558686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.558686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.758686 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -187.888 Base-Backbone interact. energy: -0.214 local terms energy: -225.875403 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -57.025 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: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -675.891865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.891865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.891865 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -168.393 Base-Backbone interact. energy: 1.538 local terms energy: -220.217818 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: -63.000 (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: 308 Temperature: 1.200000 Total energy: -649.869836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.869836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069836 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -173.153 Base-Backbone interact. energy: 2.967 local terms energy: -191.310060 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -48.498 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -471.745576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.745576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.545576 (E_RNA) where: Base-Base interactions energy: -265.139 where: short stacking energy: -118.591 Base-Backbone interact. energy: 0.515 local terms energy: -145.921699 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: -61.200 (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: 308 Temperature: 1.300000 Total energy: -446.539770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.539770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.539770 (E_RNA) where: Base-Base interactions energy: -205.454 where: short stacking energy: -106.125 Base-Backbone interact. energy: -1.168 local terms energy: -176.917826 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: -63.000 (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: 308 Temperature: 1.350000 Total energy: -415.692956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.692956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.892956 (E_RNA) where: Base-Base interactions energy: -187.519 where: short stacking energy: -79.917 Base-Backbone interact. energy: -0.344 local terms energy: -163.030181 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -9.693 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: 309 Temperature: 0.900000 Total energy: -856.760508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.760508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.760508 (E_RNA) where: Base-Base interactions energy: -525.897 where: short stacking energy: -231.189 Base-Backbone interact. energy: -2.694 local terms energy: -265.169593 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -76.146 Dist. restrs. and SS energy: -63.000 (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: 309 Temperature: 0.950000 Total energy: -819.607571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.607571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.607571 (E_RNA) where: Base-Base interactions energy: -525.658 where: short stacking energy: -228.488 Base-Backbone interact. energy: -0.333 local terms energy: -257.616223 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -71.485 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: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -807.368285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.368285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.568285 (E_RNA) where: Base-Base interactions energy: -494.931 where: short stacking energy: -207.296 Base-Backbone interact. energy: -0.845 local terms energy: -246.792115 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -69.714 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: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -716.990183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.990183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.990183 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -193.800 Base-Backbone interact. energy: -0.459 local terms energy: -222.895031 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: -63.000 (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: 309 Temperature: 1.100000 Total energy: -695.839254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.839254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.639254 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -191.549 Base-Backbone interact. energy: 0.863 local terms energy: -228.415955 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: -61.200 (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: 309 Temperature: 1.150000 Total energy: -647.291175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.291175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.291175 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.394 local terms energy: -223.648771 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: -63.000 (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: 309 Temperature: 1.200000 Total energy: -624.181694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.181694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181694 (E_RNA) where: Base-Base interactions energy: -369.536 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.869 local terms energy: -190.776754 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: -63.000 (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: 309 Temperature: 1.250000 Total energy: -481.135735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.135735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.335735 (E_RNA) where: Base-Base interactions energy: -242.467 where: short stacking energy: -110.293 Base-Backbone interact. energy: -1.638 local terms energy: -172.230743 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -18.972 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: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -464.744896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.744896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.744896 (E_RNA) where: Base-Base interactions energy: -249.147 where: short stacking energy: -111.105 Base-Backbone interact. energy: -2.798 local terms energy: -149.800329 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: -63.000 (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: 309 Temperature: 1.350000 Total energy: -410.472992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.472992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.272992 (E_RNA) where: Base-Base interactions energy: -199.586 where: short stacking energy: -78.949 Base-Backbone interact. energy: -1.236 local terms energy: -148.451029 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: -61.200 (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: 310 Temperature: 0.900000 Total energy: -853.582439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.582439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.782439 (E_RNA) where: Base-Base interactions energy: -528.977 where: short stacking energy: -233.603 Base-Backbone interact. energy: 0.170 local terms energy: -259.975176 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -74.855 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -832.800512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.800512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.800512 (E_RNA) where: Base-Base interactions energy: -535.544 where: short stacking energy: -231.033 Base-Backbone interact. energy: -1.712 local terms energy: -259.544633 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -76.929 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -798.651042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.651042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.651042 (E_RNA) where: Base-Base interactions energy: -487.522 where: short stacking energy: -208.130 Base-Backbone interact. energy: -0.159 local terms energy: -247.970066 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -70.003 Dist. restrs. and SS energy: -63.000 (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: 310 Temperature: 1.050000 Total energy: -733.723565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.723565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.923565 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -192.668 Base-Backbone interact. energy: 2.105 local terms energy: -245.885219 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -59.666 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -701.100875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.100875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.300875 (E_RNA) where: Base-Base interactions energy: -417.922 where: short stacking energy: -179.069 Base-Backbone interact. energy: -0.006 local terms energy: -218.373509 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -47.983 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -672.504477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.504477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504477 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -182.015 Base-Backbone interact. energy: -0.724 local terms energy: -214.288766 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: -63.000 (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: 310 Temperature: 1.200000 Total energy: -649.671255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.671255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871255 (E_RNA) where: Base-Base interactions energy: -368.075 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.018 local terms energy: -216.778305 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -58.568 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -479.258039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.258039 (E_RNA) where: Base-Base interactions energy: -237.543 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.434 local terms energy: -178.281551 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -449.938117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.938117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.538117 (E_RNA) where: Base-Base interactions energy: -214.320 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.078 local terms energy: -176.140704 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -9.678 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -428.536196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.536196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.536196 (E_RNA) where: Base-Base interactions energy: -206.982 where: short stacking energy: -87.653 Base-Backbone interact. energy: -0.397 local terms energy: -158.157180 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: -63.000 (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: 311 Temperature: 0.900000 Total energy: -848.964852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.964852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.164852 (E_RNA) where: Base-Base interactions energy: -536.511 where: short stacking energy: -228.260 Base-Backbone interact. energy: -0.353 local terms energy: -247.300486 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -70.788 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -849.687279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.687279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.687279 (E_RNA) where: Base-Base interactions energy: -555.387 where: short stacking energy: -248.831 Base-Backbone interact. energy: 1.362 local terms energy: -259.662692 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -75.190 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: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -819.635624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.635624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.835624 (E_RNA) where: Base-Base interactions energy: -497.795 where: short stacking energy: -218.257 Base-Backbone interact. energy: 0.387 local terms energy: -257.427649 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -70.359 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -709.465391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.465391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.665391 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -198.463 Base-Backbone interact. energy: -0.065 local terms energy: -222.484222 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -60.228 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -700.833700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.833700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.833700 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -177.057 Base-Backbone interact. energy: -0.347 local terms energy: -226.044813 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: -63.000 (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: 311 Temperature: 1.150000 Total energy: -661.656494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.656494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.456494 (E_RNA) where: Base-Base interactions energy: -376.767 where: short stacking energy: -156.972 Base-Backbone interact. energy: 1.475 local terms energy: -225.164823 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: -61.200 (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: 311 Temperature: 1.200000 Total energy: -631.295947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.295947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295947 (E_RNA) where: Base-Base interactions energy: -353.459 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.067 local terms energy: -214.769290 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -463.962342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.962342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.962342 (E_RNA) where: Base-Base interactions energy: -236.626 where: short stacking energy: -118.622 Base-Backbone interact. energy: -2.758 local terms energy: -161.577872 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: -63.000 (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: 311 Temperature: 1.300000 Total energy: -438.683771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.683771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.883771 (E_RNA) where: Base-Base interactions energy: -217.595 where: short stacking energy: -103.512 Base-Backbone interact. energy: 1.233 local terms energy: -157.521444 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -18.932 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -411.652421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.652421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.652421 (E_RNA) where: Base-Base interactions energy: -197.555 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.638 local terms energy: -150.458524 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: -63.000 (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: 312 Temperature: 0.900000 Total energy: -859.995849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.995849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.995849 (E_RNA) where: Base-Base interactions energy: -556.140 where: short stacking energy: -248.667 Base-Backbone interact. energy: -0.786 local terms energy: -267.069592 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -79.847 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: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -830.067120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.067120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.267120 (E_RNA) where: Base-Base interactions energy: -518.064 where: short stacking energy: -232.009 Base-Backbone interact. energy: -1.933 local terms energy: -245.270776 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -73.763 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: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -806.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.459724 (E_RNA) where: Base-Base interactions energy: -502.364 where: short stacking energy: -214.812 Base-Backbone interact. energy: -1.447 local terms energy: -237.649272 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -74.029 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -712.566661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.566661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.766661 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -183.631 Base-Backbone interact. energy: -0.499 local terms energy: -223.026153 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -51.070 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: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -668.829913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.829913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.829913 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -166.922 Base-Backbone interact. energy: 1.767 local terms energy: -233.861692 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: -63.000 (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: 312 Temperature: 1.150000 Total energy: -642.900399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.900399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.100399 (E_RNA) where: Base-Base interactions energy: -372.584 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.295 local terms energy: -205.222040 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -38.352 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -625.308820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.308820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308820 (E_RNA) where: Base-Base interactions energy: -361.930 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.482 local terms energy: -199.896737 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -488.173471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.173471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.373471 (E_RNA) where: Base-Base interactions energy: -242.559 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.449 local terms energy: -180.365773 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -23.507 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -449.871768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.871768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.071768 (E_RNA) where: Base-Base interactions energy: -221.658 where: short stacking energy: -105.710 Base-Backbone interact. energy: -0.703 local terms energy: -162.710629 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -19.839 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -436.421647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.421647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621647 (E_RNA) where: Base-Base interactions energy: -222.860 where: short stacking energy: -107.258 Base-Backbone interact. energy: 2.176 local terms energy: -150.938002 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -18.380 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -856.231344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.231344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.231344 (E_RNA) where: Base-Base interactions energy: -543.607 where: short stacking energy: -240.317 Base-Backbone interact. energy: -1.474 local terms energy: -275.150150 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -84.148 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: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -820.345333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.345333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.345333 (E_RNA) where: Base-Base interactions energy: -492.454 where: short stacking energy: -239.573 Base-Backbone interact. energy: -0.762 local terms energy: -264.129034 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: -63.000 (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: 313 Temperature: 1.000000 Total energy: -806.132013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.132013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.332013 (E_RNA) where: Base-Base interactions energy: -493.470 where: short stacking energy: -223.711 Base-Backbone interact. energy: -1.966 local terms energy: -245.896271 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -65.481 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -729.143739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.143739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.143739 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -196.027 Base-Backbone interact. energy: 2.126 local terms energy: -223.639773 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: -63.000 (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: 313 Temperature: 1.100000 Total energy: -667.658538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.658538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.858538 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -179.963 Base-Backbone interact. energy: -0.526 local terms energy: -215.408125 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -48.680 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -613.279789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.279789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479789 (E_RNA) where: Base-Base interactions energy: -361.003 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.798 local terms energy: -186.678773 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -39.349 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -615.450430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.450430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650430 (E_RNA) where: Base-Base interactions energy: -351.149 where: short stacking energy: -159.043 Base-Backbone interact. energy: -1.086 local terms energy: -198.415145 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -46.745 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: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -470.988015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.988015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.188015 (E_RNA) where: Base-Base interactions energy: -223.588 where: short stacking energy: -97.701 Base-Backbone interact. energy: -0.919 local terms energy: -181.681582 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -13.742 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -450.754428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.754428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.554428 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -118.747 Base-Backbone interact. energy: 1.805 local terms energy: -161.117468 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: -61.200 (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: 313 Temperature: 1.350000 Total energy: -429.766388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.766388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.566388 (E_RNA) where: Base-Base interactions energy: -220.368 where: short stacking energy: -94.453 Base-Backbone interact. energy: 0.108 local terms energy: -148.306913 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: -61.200 (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: 314 Temperature: 0.900000 Total energy: -858.015630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.015630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.015630 (E_RNA) where: Base-Base interactions energy: -549.969 where: short stacking energy: -244.388 Base-Backbone interact. energy: -1.081 local terms energy: -270.966208 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -80.239 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -839.531744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.531744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.731744 (E_RNA) where: Base-Base interactions energy: -521.410 where: short stacking energy: -219.489 Base-Backbone interact. energy: -1.221 local terms energy: -252.101024 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -73.768 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -802.515558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.515558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.715558 (E_RNA) where: Base-Base interactions energy: -498.559 where: short stacking energy: -209.364 Base-Backbone interact. energy: 0.363 local terms energy: -239.519351 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -64.193 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -703.169828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.169828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.169828 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -183.309 Base-Backbone interact. energy: -1.746 local terms energy: -231.159821 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: -63.000 (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: 314 Temperature: 1.100000 Total energy: -666.156041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.156041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356041 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.783 local terms energy: -198.263049 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -47.082 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -653.737251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.737251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937251 (E_RNA) where: Base-Base interactions energy: -369.646 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.469 local terms energy: -218.822045 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -54.295 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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -611.440959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.440959 (E_RNA) where: Base-Base interactions energy: -360.755 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.584 local terms energy: -187.101456 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: -63.000 (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: 314 Temperature: 1.250000 Total energy: -512.988225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.988225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.988225 (E_RNA) where: Base-Base interactions energy: -269.778 where: short stacking energy: -125.109 Base-Backbone interact. energy: -1.528 local terms energy: -178.682328 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: -63.000 (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: 314 Temperature: 1.300000 Total energy: -425.236309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.236309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.436309 (E_RNA) where: Base-Base interactions energy: -211.897 where: short stacking energy: -90.629 Base-Backbone interact. energy: 1.728 local terms energy: -150.266471 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -9.696 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: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -421.461551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.461551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.661551 (E_RNA) where: Base-Base interactions energy: -197.458 where: short stacking energy: -86.407 Base-Backbone interact. energy: 0.373 local terms energy: -159.575787 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -19.352 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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -862.932864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.932864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.932864 (E_RNA) where: Base-Base interactions energy: -548.226 where: short stacking energy: -232.547 Base-Backbone interact. energy: -0.936 local terms energy: -277.770410 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -82.645 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -840.047533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.047533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.247533 (E_RNA) where: Base-Base interactions energy: -508.511 where: short stacking energy: -213.270 Base-Backbone interact. energy: 0.014 local terms energy: -266.750065 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -73.508 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -827.839906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.839906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.839906 (E_RNA) where: Base-Base interactions energy: -514.287 where: short stacking energy: -216.144 Base-Backbone interact. energy: 0.642 local terms energy: -251.194241 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: -63.000 (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: -715.079496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.079496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.079496 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -185.033 Base-Backbone interact. energy: 0.021 local terms energy: -221.023445 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: -63.000 (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: 315 Temperature: 1.100000 Total energy: -706.878238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.878238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.078238 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -177.977 Base-Backbone interact. energy: -0.101 local terms energy: -215.599819 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -47.621 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: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -628.659377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.659377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.859377 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -154.604 Base-Backbone interact. energy: -0.410 local terms energy: -193.334636 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -39.365 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -621.571737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.571737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.771737 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -164.327 Base-Backbone interact. energy: 0.066 local terms energy: -182.237349 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -44.381 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -549.042870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.042870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842870 (E_RNA) where: Base-Base interactions energy: -312.571 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.178 local terms energy: -175.094016 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: -61.200 (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: 315 Temperature: 1.300000 Total energy: -467.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.030839 (E_RNA) where: Base-Base interactions energy: -242.821 where: short stacking energy: -96.675 Base-Backbone interact. energy: 0.637 local terms energy: -160.846411 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -22.766 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -454.137528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.137528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.137528 (E_RNA) where: Base-Base interactions energy: -230.438 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.515 local terms energy: -160.184277 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: -63.000 (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: 316 Temperature: 0.900000 Total energy: -837.283042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.283042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.283042 (E_RNA) where: Base-Base interactions energy: -537.487 where: short stacking energy: -240.043 Base-Backbone interact. energy: -0.055 local terms energy: -263.740594 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -81.410 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -821.618419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.618419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.618419 (E_RNA) where: Base-Base interactions energy: -500.832 where: short stacking energy: -223.665 Base-Backbone interact. energy: -0.165 local terms energy: -257.621650 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: -63.000 (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: 316 Temperature: 1.000000 Total energy: -839.581489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.581489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.781489 (E_RNA) where: Base-Base interactions energy: -527.593 where: short stacking energy: -228.293 Base-Backbone interact. energy: 0.028 local terms energy: -247.216682 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -67.612 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: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -737.623650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.623650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.623650 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -197.689 Base-Backbone interact. energy: 1.402 local terms energy: -228.056656 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: -63.000 (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: 316 Temperature: 1.100000 Total energy: -706.082005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.082005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.282005 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -176.103 Base-Backbone interact. energy: -0.023 local terms energy: -212.845467 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -53.861 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -656.678259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.678259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878259 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.415 local terms energy: -211.807798 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -46.491 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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -618.084546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.084546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084546 (E_RNA) where: Base-Base interactions energy: -364.236 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.333 local terms energy: -190.516208 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: -63.000 (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: 316 Temperature: 1.250000 Total energy: -548.679687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.679687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.879687 (E_RNA) where: Base-Base interactions energy: -309.716 where: short stacking energy: -130.342 Base-Backbone interact. energy: -1.197 local terms energy: -172.966742 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -31.521 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: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -475.504237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.504237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.504237 (E_RNA) where: Base-Base interactions energy: -262.092 where: short stacking energy: -109.307 Base-Backbone interact. energy: 1.890 local terms energy: -152.302608 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -437.011164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.011164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.011164 (E_RNA) where: Base-Base interactions energy: -215.698 where: short stacking energy: -90.417 Base-Backbone interact. energy: -0.492 local terms energy: -157.821031 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: -63.000 (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: 317 Temperature: 0.900000 Total energy: -820.462066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.462066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.462066 (E_RNA) where: Base-Base interactions energy: -512.812 where: short stacking energy: -216.887 Base-Backbone interact. energy: -0.287 local terms energy: -271.363416 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -70.325 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -846.428103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.428103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.628103 (E_RNA) where: Base-Base interactions energy: -524.186 where: short stacking energy: -226.584 Base-Backbone interact. energy: 0.228 local terms energy: -257.670449 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -71.429 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: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -797.619122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.619122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.819122 (E_RNA) where: Base-Base interactions energy: -504.247 where: short stacking energy: -215.123 Base-Backbone interact. energy: -0.350 local terms energy: -228.222464 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -65.813 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -744.262047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.262047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.462047 (E_RNA) where: Base-Base interactions energy: -458.616 where: short stacking energy: -191.328 Base-Backbone interact. energy: 1.570 local terms energy: -222.415152 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -63.504 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -703.257097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.257097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.457097 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -187.339 Base-Backbone interact. energy: -0.007 local terms energy: -231.795717 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -57.913 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -663.796131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.796131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.996131 (E_RNA) where: Base-Base interactions energy: -390.807 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.456 local terms energy: -207.733004 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.581 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -621.858757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.858757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858757 (E_RNA) where: Base-Base interactions energy: -351.954 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.946 local terms energy: -205.959288 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: -63.000 (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: 317 Temperature: 1.250000 Total energy: -481.547324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.547324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.747324 (E_RNA) where: Base-Base interactions energy: -257.027 where: short stacking energy: -113.086 Base-Backbone interact. energy: 0.026 local terms energy: -159.746790 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -29.157 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: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -473.346579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.346579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.146579 (E_RNA) where: Base-Base interactions energy: -246.477 where: short stacking energy: -116.220 Base-Backbone interact. energy: -1.450 local terms energy: -164.219761 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -448.497510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.497510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.697510 (E_RNA) where: Base-Base interactions energy: -230.251 where: short stacking energy: -109.252 Base-Backbone interact. energy: -1.189 local terms energy: -152.257442 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -9.420 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: 318 Temperature: 0.900000 Total energy: -841.305372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.305372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.505372 (E_RNA) where: Base-Base interactions energy: -523.817 where: short stacking energy: -229.102 Base-Backbone interact. energy: -0.481 local terms energy: -252.207318 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -67.205 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -806.090362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.090362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.090362 (E_RNA) where: Base-Base interactions energy: -523.403 where: short stacking energy: -225.045 Base-Backbone interact. energy: -1.979 local terms energy: -244.709141 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -68.036 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: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -792.045373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.045373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.045373 (E_RNA) where: Base-Base interactions energy: -495.801 where: short stacking energy: -217.168 Base-Backbone interact. energy: 0.589 local terms energy: -233.832749 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: -63.000 (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: 318 Temperature: 1.050000 Total energy: -755.815745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.815745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.815745 (E_RNA) where: Base-Base interactions energy: -475.832 where: short stacking energy: -198.086 Base-Backbone interact. energy: 0.338 local terms energy: -217.322379 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: -63.000 (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: 318 Temperature: 1.100000 Total energy: -677.870941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.870941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.470941 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.583 local terms energy: -221.634198 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -49.111 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: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -676.210514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.210514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.410514 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -160.033 Base-Backbone interact. energy: -1.473 local terms energy: -214.143817 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -55.449 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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -627.009207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.009207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809207 (E_RNA) where: Base-Base interactions energy: -375.773 where: short stacking energy: -157.183 Base-Backbone interact. energy: -2.736 local terms energy: -187.299989 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: -61.200 (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: 318 Temperature: 1.250000 Total energy: -457.540722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.540722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.540722 (E_RNA) where: Base-Base interactions energy: -231.401 where: short stacking energy: -110.075 Base-Backbone interact. energy: 0.203 local terms energy: -163.342496 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -447.706007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.706007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.906007 (E_RNA) where: Base-Base interactions energy: -233.306 where: short stacking energy: -91.276 Base-Backbone interact. energy: -1.618 local terms energy: -147.982075 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -9.650 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -426.262283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.262283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.462283 (E_RNA) where: Base-Base interactions energy: -209.007 where: short stacking energy: -95.613 Base-Backbone interact. energy: -0.433 local terms energy: -152.022891 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -13.038 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: 319 Temperature: 0.900000 Total energy: -869.782096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.782096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.982096 (E_RNA) where: Base-Base interactions energy: -530.504 where: short stacking energy: -234.093 Base-Backbone interact. energy: -0.909 local terms energy: -273.569010 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -74.124 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: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -824.954782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.954782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.954782 (E_RNA) where: Base-Base interactions energy: -514.616 where: short stacking energy: -230.621 Base-Backbone interact. energy: -0.009 local terms energy: -247.329881 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -71.089 Dist. restrs. and SS energy: -63.000 (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: 319 Temperature: 1.000000 Total energy: -793.965747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.965747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.965747 (E_RNA) where: Base-Base interactions energy: -520.349 where: short stacking energy: -219.556 Base-Backbone interact. energy: -1.363 local terms energy: -236.253203 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -69.470 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -746.575870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.575870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.775870 (E_RNA) where: Base-Base interactions energy: -457.127 where: short stacking energy: -190.655 Base-Backbone interact. energy: 1.040 local terms energy: -225.688252 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -56.024 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: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -671.420580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.420580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.420580 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -178.377 Base-Backbone interact. energy: 0.694 local terms energy: -206.393682 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: -63.000 (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: 319 Temperature: 1.150000 Total energy: -626.091451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.091451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.091451 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -160.443 Base-Backbone interact. energy: -1.525 local terms energy: -188.659284 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: -63.000 (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: 319 Temperature: 1.200000 Total energy: -587.675915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.675915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.475915 (E_RNA) where: Base-Base interactions energy: -340.948 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.501 local terms energy: -185.026814 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: -61.200 (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: 319 Temperature: 1.250000 Total energy: -499.874170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.874170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.874170 (E_RNA) where: Base-Base interactions energy: -253.294 where: short stacking energy: -102.729 Base-Backbone interact. energy: 0.454 local terms energy: -184.034188 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: -63.000 (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: 319 Temperature: 1.300000 Total energy: -451.815056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.815056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.815056 (E_RNA) where: Base-Base interactions energy: -231.115 where: short stacking energy: -106.196 Base-Backbone interact. energy: 1.286 local terms energy: -158.986131 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: -63.000 (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: 319 Temperature: 1.350000 Total energy: -422.693870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.693870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.893870 (E_RNA) where: Base-Base interactions energy: -201.462 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.667 local terms energy: -155.765117 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -7.743 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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -834.512171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.512171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.712171 (E_RNA) where: Base-Base interactions energy: -520.200 where: short stacking energy: -213.625 Base-Backbone interact. energy: -1.725 local terms energy: -247.787367 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -68.852 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -825.543785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.543785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.543785 (E_RNA) where: Base-Base interactions energy: -525.187 where: short stacking energy: -224.273 Base-Backbone interact. energy: 0.489 local terms energy: -237.845849 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -73.983 Dist. restrs. and SS energy: -63.000 (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: 320 Temperature: 1.000000 Total energy: -795.258127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.258127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.058127 (E_RNA) where: Base-Base interactions energy: -522.154 where: short stacking energy: -216.365 Base-Backbone interact. energy: -1.190 local terms energy: -237.714123 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -69.306 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -730.067502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.067502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.267502 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -201.595 Base-Backbone interact. energy: 0.896 local terms energy: -219.612194 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -58.252 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -710.673147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.673147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.673147 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -200.911 Base-Backbone interact. energy: -0.252 local terms energy: -224.742405 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: -63.000 (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: 320 Temperature: 1.150000 Total energy: -636.005969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.005969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205969 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -146.711 Base-Backbone interact. energy: -1.104 local terms energy: -186.409789 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -37.558 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -646.836508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.836508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.636508 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.867 local terms energy: -196.090494 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: -61.200 (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: 320 Temperature: 1.250000 Total energy: -492.210911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.210911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.410911 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.848 local terms energy: -162.465008 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -20.582 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -456.889022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.889022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.089022 (E_RNA) where: Base-Base interactions energy: -236.905 where: short stacking energy: -105.325 Base-Backbone interact. energy: -1.462 local terms energy: -153.722368 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -13.806 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -423.217213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.217213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.217213 (E_RNA) where: Base-Base interactions energy: -195.155 where: short stacking energy: -95.307 Base-Backbone interact. energy: -1.123 local terms energy: -163.939688 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: -63.000 (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: 321 Temperature: 0.900000 Total energy: -852.543257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.543257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.743257 (E_RNA) where: Base-Base interactions energy: -527.520 where: short stacking energy: -221.420 Base-Backbone interact. energy: -0.565 local terms energy: -259.658212 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -77.661 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -815.040178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.040178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.040178 (E_RNA) where: Base-Base interactions energy: -532.714 where: short stacking energy: -222.906 Base-Backbone interact. energy: 1.165 local terms energy: -247.490686 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -72.378 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: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -823.163001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.163001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.363001 (E_RNA) where: Base-Base interactions energy: -502.789 where: short stacking energy: -212.569 Base-Backbone interact. energy: 1.170 local terms energy: -256.743543 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -71.231 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -770.171132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.171132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.371132 (E_RNA) where: Base-Base interactions energy: -475.087 where: short stacking energy: -213.021 Base-Backbone interact. energy: -0.850 local terms energy: -229.434706 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -59.538 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -687.837113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.837113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.037113 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -186.616 Base-Backbone interact. energy: 0.179 local terms energy: -192.839030 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -46.133 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: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -649.134145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.134145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.334145 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.377 local terms energy: -213.228482 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -48.544 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -689.488989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.488989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.488989 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.433 local terms energy: -200.430411 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -511.455472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.455472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.255472 (E_RNA) where: Base-Base interactions energy: -267.668 where: short stacking energy: -117.551 Base-Backbone interact. energy: -0.441 local terms energy: -182.146716 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: -61.200 (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: -464.313870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.313870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.513870 (E_RNA) where: Base-Base interactions energy: -228.991 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.514 local terms energy: -170.009059 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -21.509 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -432.084167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.084167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.284167 (E_RNA) where: Base-Base interactions energy: -221.991 where: short stacking energy: -82.150 Base-Backbone interact. energy: 1.923 local terms energy: -147.216263 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -7.696 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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -841.856639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.856639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.056639 (E_RNA) where: Base-Base interactions energy: -506.948 where: short stacking energy: -203.179 Base-Backbone interact. energy: -1.076 local terms energy: -269.032431 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -68.828 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -804.399149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.399149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.399149 (E_RNA) where: Base-Base interactions energy: -528.306 where: short stacking energy: -216.026 Base-Backbone interact. energy: -0.561 local terms energy: -239.531935 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -70.883 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: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -805.559906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.559906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.559906 (E_RNA) where: Base-Base interactions energy: -511.175 where: short stacking energy: -230.565 Base-Backbone interact. energy: 2.048 local terms energy: -233.433568 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: -63.000 (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: 322 Temperature: 1.050000 Total energy: -742.404152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.404152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.604152 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -190.243 Base-Backbone interact. energy: -0.646 local terms energy: -246.750717 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -61.179 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -679.771892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.771892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.971892 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -164.614 Base-Backbone interact. energy: -1.015 local terms energy: -222.067247 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -52.901 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -650.233324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.233324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433324 (E_RNA) where: Base-Base interactions energy: -376.480 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.808 local terms energy: -208.145385 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -36.745 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -638.064737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.064737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264737 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.549 local terms energy: -189.858535 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -41.621 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -479.613636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.613636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.613636 (E_RNA) where: Base-Base interactions energy: -240.284 where: short stacking energy: -115.912 Base-Backbone interact. energy: 2.604 local terms energy: -178.934423 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: -63.000 (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: 322 Temperature: 1.300000 Total energy: -455.666027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.666027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.666027 (E_RNA) where: Base-Base interactions energy: -233.706 where: short stacking energy: -98.457 Base-Backbone interact. energy: -1.032 local terms energy: -157.927108 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: -63.000 (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: 322 Temperature: 1.350000 Total energy: -462.809582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.809582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.009582 (E_RNA) where: Base-Base interactions energy: -229.187 where: short stacking energy: -103.551 Base-Backbone interact. energy: 1.252 local terms energy: -170.075141 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -23.471 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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -857.815627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.815627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.815627 (E_RNA) where: Base-Base interactions energy: -542.645 where: short stacking energy: -227.663 Base-Backbone interact. energy: 2.301 local terms energy: -254.471923 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -73.078 Dist. restrs. and SS energy: -63.000 (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: 323 Temperature: 0.950000 Total energy: -814.736307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.736307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.736307 (E_RNA) where: Base-Base interactions energy: -527.086 where: short stacking energy: -213.680 Base-Backbone interact. energy: -1.905 local terms energy: -249.745091 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -77.348 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -806.567785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.567785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.767785 (E_RNA) where: Base-Base interactions energy: -504.866 where: short stacking energy: -219.840 Base-Backbone interact. energy: 0.080 local terms energy: -236.981185 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -65.877 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -752.256551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.256551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.256551 (E_RNA) where: Base-Base interactions energy: -467.900 where: short stacking energy: -194.121 Base-Backbone interact. energy: -0.635 local terms energy: -220.721254 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: -63.000 (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: 323 Temperature: 1.100000 Total energy: -683.824364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.824364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.624364 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -172.758 Base-Backbone interact. energy: 0.097 local terms energy: -214.657894 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: -61.200 (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: 323 Temperature: 1.150000 Total energy: -652.810137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.810137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010137 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -166.290 Base-Backbone interact. energy: -1.205 local terms energy: -194.016873 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -43.445 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -600.485002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485002 (E_RNA) where: Base-Base interactions energy: -363.361 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.575 local terms energy: -173.548696 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: -63.000 (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: 323 Temperature: 1.250000 Total energy: -483.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.691528 (E_RNA) where: Base-Base interactions energy: -243.356 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.494 local terms energy: -174.841442 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -17.903 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -466.200564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.400564 (E_RNA) where: Base-Base interactions energy: -249.885 where: short stacking energy: -114.705 Base-Backbone interact. energy: 0.383 local terms energy: -151.898005 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -16.806 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -436.112813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.112813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.112813 (E_RNA) where: Base-Base interactions energy: -223.718 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.332 local terms energy: -149.063176 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: -63.000 (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: 324 Temperature: 0.900000 Total energy: -838.141602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.141602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.141602 (E_RNA) where: Base-Base interactions energy: -545.887 where: short stacking energy: -225.730 Base-Backbone interact. energy: -0.055 local terms energy: -256.199497 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -76.061 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: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -841.076405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.076405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.276405 (E_RNA) where: Base-Base interactions energy: -532.627 where: short stacking energy: -215.895 Base-Backbone interact. energy: -0.766 local terms energy: -242.882809 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -66.244 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -807.966975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.966975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.166975 (E_RNA) where: Base-Base interactions energy: -505.351 where: short stacking energy: -220.246 Base-Backbone interact. energy: -0.717 local terms energy: -237.099128 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -60.639 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -807.654979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.654979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.854979 (E_RNA) where: Base-Base interactions energy: -503.239 where: short stacking energy: -215.207 Base-Backbone interact. energy: -1.382 local terms energy: -238.233489 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -66.645 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -728.989166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.989166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.189166 (E_RNA) where: Base-Base interactions energy: -451.646 where: short stacking energy: -201.237 Base-Backbone interact. energy: -0.221 local terms energy: -212.322305 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -62.751 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: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -651.908430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.908430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108430 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -178.161 Base-Backbone interact. energy: -1.265 local terms energy: -207.234708 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -43.981 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -598.440092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.640092 (E_RNA) where: Base-Base interactions energy: -351.711 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.434 local terms energy: -181.495422 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -32.552 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -511.134428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.134428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.734428 (E_RNA) where: Base-Base interactions energy: -249.429 where: short stacking energy: -125.539 Base-Backbone interact. energy: -1.255 local terms energy: -201.050656 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -32.042 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -446.082147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.082147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.082147 (E_RNA) where: Base-Base interactions energy: -228.451 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.913 local terms energy: -153.718439 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: -63.000 (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: 324 Temperature: 1.350000 Total energy: -430.472102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.472102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.672102 (E_RNA) where: Base-Base interactions energy: -220.847 where: short stacking energy: -110.578 Base-Backbone interact. energy: 1.424 local terms energy: -146.249417 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -15.808 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -846.823122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.823122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.823122 (E_RNA) where: Base-Base interactions energy: -555.739 where: short stacking energy: -216.041 Base-Backbone interact. energy: -1.583 local terms energy: -253.500823 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -72.433 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -838.879282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.879282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.679282 (E_RNA) where: Base-Base interactions energy: -518.465 where: short stacking energy: -216.832 Base-Backbone interact. energy: -0.724 local terms energy: -258.490759 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: -61.200 (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: 325 Temperature: 1.000000 Total energy: -821.583665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.583665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.783665 (E_RNA) where: Base-Base interactions energy: -503.273 where: short stacking energy: -209.171 Base-Backbone interact. energy: -1.970 local terms energy: -251.540257 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -68.207 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -766.836205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.836205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.036205 (E_RNA) where: Base-Base interactions energy: -470.435 where: short stacking energy: -200.902 Base-Backbone interact. energy: 0.340 local terms energy: -231.941664 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -64.476 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: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -725.620503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.620503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.820503 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -195.154 Base-Backbone interact. energy: -0.214 local terms energy: -223.126225 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -61.394 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: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -690.275767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.275767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.475767 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -176.441 Base-Backbone interact. energy: -0.154 local terms energy: -198.546342 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -48.214 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -556.823725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.823725 (E_RNA) where: Base-Base interactions energy: -298.766 where: short stacking energy: -121.256 Base-Backbone interact. energy: -0.566 local terms energy: -194.492073 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -461.295004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.295004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.295004 (E_RNA) where: Base-Base interactions energy: -248.698 where: short stacking energy: -111.824 Base-Backbone interact. energy: 0.196 local terms energy: -149.792951 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: -63.000 (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: 325 Temperature: 1.300000 Total energy: -452.499436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.499436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.699436 (E_RNA) where: Base-Base interactions energy: -233.845 where: short stacking energy: -102.776 Base-Backbone interact. energy: -2.424 local terms energy: -151.430512 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -19.933 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -436.843922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.843922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.643922 (E_RNA) where: Base-Base interactions energy: -222.355 where: short stacking energy: -87.487 Base-Backbone interact. energy: -2.455 local terms energy: -150.833792 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: -61.200 (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: 326 Temperature: 0.900000 Total energy: -861.155599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.155599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.355599 (E_RNA) where: Base-Base interactions energy: -539.498 where: short stacking energy: -217.123 Base-Backbone interact. energy: -1.581 local terms energy: -255.276952 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -69.733 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -834.792379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.792379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.592379 (E_RNA) where: Base-Base interactions energy: -542.223 where: short stacking energy: -229.381 Base-Backbone interact. energy: -0.816 local terms energy: -257.553194 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -73.709 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -825.330989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.330989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.530989 (E_RNA) where: Base-Base interactions energy: -521.827 where: short stacking energy: -217.016 Base-Backbone interact. energy: -0.329 local terms energy: -238.375268 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -65.121 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -789.921444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.921444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.921444 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -204.610 Base-Backbone interact. energy: 0.525 local terms energy: -246.528948 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -69.248 Dist. restrs. and SS energy: -63.000 (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: 326 Temperature: 1.100000 Total energy: -685.663699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.663699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.863699 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -166.673 Base-Backbone interact. energy: -1.317 local terms energy: -224.114003 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -48.886 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -719.947607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.947607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.947607 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -185.597 Base-Backbone interact. energy: -0.908 local terms energy: -241.075783 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: -63.000 (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: 326 Temperature: 1.200000 Total energy: -485.330713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.330713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.530713 (E_RNA) where: Base-Base interactions energy: -230.140 where: short stacking energy: -113.743 Base-Backbone interact. energy: 0.592 local terms energy: -190.982961 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -28.505 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: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -564.989455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.989455 (E_RNA) where: Base-Base interactions energy: -322.228 where: short stacking energy: -134.802 Base-Backbone interact. energy: -2.576 local terms energy: -177.185338 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: -63.000 (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: 326 Temperature: 1.300000 Total energy: -452.559775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.559775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.559775 (E_RNA) where: Base-Base interactions energy: -236.215 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.895 local terms energy: -152.449884 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: -63.000 (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: 326 Temperature: 1.350000 Total energy: -452.063136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.063136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.263136 (E_RNA) where: Base-Base interactions energy: -230.647 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.288 local terms energy: -156.327768 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -14.488 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -865.631628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.631628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.831628 (E_RNA) where: Base-Base interactions energy: -534.995 where: short stacking energy: -227.019 Base-Backbone interact. energy: -0.919 local terms energy: -264.917370 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -74.758 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -848.225631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.225631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.225631 (E_RNA) where: Base-Base interactions energy: -533.943 where: short stacking energy: -230.452 Base-Backbone interact. energy: -2.206 local terms energy: -249.076464 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -72.447 Dist. restrs. and SS energy: -63.000 (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: 327 Temperature: 1.000000 Total energy: -810.603626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.603626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.403626 (E_RNA) where: Base-Base interactions energy: -520.763 where: short stacking energy: -217.659 Base-Backbone interact. energy: 0.211 local terms energy: -255.851595 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -70.944 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: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -804.157913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.157913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.357913 (E_RNA) where: Base-Base interactions energy: -490.807 where: short stacking energy: -204.702 Base-Backbone interact. energy: -1.154 local terms energy: -247.397347 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -60.224 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -706.413109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.413109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.413109 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -180.974 Base-Backbone interact. energy: -1.003 local terms energy: -230.727029 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -60.790 Dist. restrs. and SS energy: -63.000 (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: 327 Temperature: 1.150000 Total energy: -682.409674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.409674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.609674 (E_RNA) where: Base-Base interactions energy: -379.373 where: short stacking energy: -164.202 Base-Backbone interact. energy: 0.100 local terms energy: -238.336860 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -57.038 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -467.096277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.296277 (E_RNA) where: Base-Base interactions energy: -224.786 where: short stacking energy: -115.043 Base-Backbone interact. energy: -1.306 local terms energy: -176.204092 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -29.393 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -572.206738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.406738 (E_RNA) where: Base-Base interactions energy: -315.959 where: short stacking energy: -132.481 Base-Backbone interact. energy: 1.656 local terms energy: -193.103452 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -30.258 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -457.495923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.495923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.495923 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -118.162 Base-Backbone interact. energy: 4.036 local terms energy: -161.148986 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: -63.000 (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: 327 Temperature: 1.350000 Total energy: -473.821027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.821027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.021027 (E_RNA) where: Base-Base interactions energy: -248.963 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.948 local terms energy: -159.110521 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -20.639 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: 328 Temperature: 0.900000 Total energy: -881.570796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.570796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.170796 (E_RNA) where: Base-Base interactions energy: -552.886 where: short stacking energy: -227.089 Base-Backbone interact. energy: -2.769 local terms energy: -266.515691 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -74.903 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -837.435547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.435547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.635547 (E_RNA) where: Base-Base interactions energy: -526.058 where: short stacking energy: -223.599 Base-Backbone interact. energy: -0.398 local terms energy: -246.180082 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -68.910 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: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -807.530182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.530182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.530182 (E_RNA) where: Base-Base interactions energy: -524.829 where: short stacking energy: -224.628 Base-Backbone interact. energy: -0.736 local terms energy: -245.965363 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -68.917 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -763.664822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.664822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.864822 (E_RNA) where: Base-Base interactions energy: -473.357 where: short stacking energy: -189.750 Base-Backbone interact. energy: 2.272 local terms energy: -227.779919 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -61.063 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -706.431698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.431698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.431698 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -184.201 Base-Backbone interact. energy: -0.697 local terms energy: -211.846301 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: -63.000 (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: 328 Temperature: 1.150000 Total energy: -618.827212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.827212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.627212 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.821 local terms energy: -183.631451 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: -61.200 (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: 328 Temperature: 1.200000 Total energy: -610.847966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.847966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.847966 (E_RNA) where: Base-Base interactions energy: -346.227 where: short stacking energy: -160.246 Base-Backbone interact. energy: 0.282 local terms energy: -201.903095 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -455.999646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.999646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.199646 (E_RNA) where: Base-Base interactions energy: -232.778 where: short stacking energy: -116.868 Base-Backbone interact. energy: 1.658 local terms energy: -160.079812 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -21.461 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: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -442.749748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.749748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.749748 (E_RNA) where: Base-Base interactions energy: -222.307 where: short stacking energy: -87.509 Base-Backbone interact. energy: 0.974 local terms energy: -158.416892 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: -63.000 (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: 328 Temperature: 1.350000 Total energy: -427.749449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.749449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.949449 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -95.578 Base-Backbone interact. energy: -0.926 local terms energy: -155.078803 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -18.811 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: 329 Temperature: 0.900000 Total energy: -864.284773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.284773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.284773 (E_RNA) where: Base-Base interactions energy: -537.565 where: short stacking energy: -223.566 Base-Backbone interact. energy: -1.954 local terms energy: -261.765524 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -72.389 Dist. restrs. and SS energy: -63.000 (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: 329 Temperature: 0.950000 Total energy: -826.749443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.749443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.949443 (E_RNA) where: Base-Base interactions energy: -510.236 where: short stacking energy: -218.037 Base-Backbone interact. energy: -0.871 local terms energy: -250.842738 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -70.066 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: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -817.190874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.190874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.190874 (E_RNA) where: Base-Base interactions energy: -534.081 where: short stacking energy: -224.307 Base-Backbone interact. energy: -0.599 local terms energy: -246.511405 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -53.555 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -76.277 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -772.695598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.695598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.695598 (E_RNA) where: Base-Base interactions energy: -483.769 where: short stacking energy: -212.054 Base-Backbone interact. energy: -0.160 local terms energy: -225.766653 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: -63.000 (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: 329 Temperature: 1.100000 Total energy: -740.177079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.177079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.177079 (E_RNA) where: Base-Base interactions energy: -444.383 where: short stacking energy: -205.200 Base-Backbone interact. energy: -0.339 local terms energy: -232.455890 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: -63.000 (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: 329 Temperature: 1.150000 Total energy: -684.232978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.232978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.432978 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -169.288 Base-Backbone interact. energy: -1.413 local terms energy: -218.723054 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -54.958 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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -617.824049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.824049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.024049 (E_RNA) where: Base-Base interactions energy: -341.705 where: short stacking energy: -151.737 Base-Backbone interact. energy: -2.243 local terms energy: -209.075323 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -41.561 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -485.808360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.808360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.008360 (E_RNA) where: Base-Base interactions energy: -266.750 where: short stacking energy: -106.395 Base-Backbone interact. energy: 2.348 local terms energy: -156.606806 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -5.150 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: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -455.020211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.020211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.220211 (E_RNA) where: Base-Base interactions energy: -239.558 where: short stacking energy: -106.542 Base-Backbone interact. energy: 1.491 local terms energy: -152.152601 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -12.165 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -418.269900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.269900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.069900 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -116.662 Base-Backbone interact. energy: 1.644 local terms energy: -130.488868 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: -61.200 (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: 330 Temperature: 0.900000 Total energy: -867.755900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.755900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.755900 (E_RNA) where: Base-Base interactions energy: -555.684 where: short stacking energy: -226.971 Base-Backbone interact. energy: 6.655 local terms energy: -255.725978 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: -63.000 (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: 330 Temperature: 0.950000 Total energy: -839.535480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.535480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.535480 (E_RNA) where: Base-Base interactions energy: -522.425 where: short stacking energy: -204.945 Base-Backbone interact. energy: -1.804 local terms energy: -252.305865 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: -63.000 (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: 330 Temperature: 1.000000 Total energy: -816.241458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.241458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.841458 (E_RNA) where: Base-Base interactions energy: -520.688 where: short stacking energy: -224.257 Base-Backbone interact. energy: 0.854 local terms energy: -264.007473 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -76.244 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -783.300724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.300724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.500724 (E_RNA) where: Base-Base interactions energy: -485.323 where: short stacking energy: -206.479 Base-Backbone interact. energy: -0.424 local terms energy: -232.754412 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -67.002 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: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -758.149241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.149241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.349241 (E_RNA) where: Base-Base interactions energy: -456.413 where: short stacking energy: -191.022 Base-Backbone interact. energy: 0.020 local terms energy: -236.956462 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -60.881 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -675.308396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.308396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.308396 (E_RNA) where: Base-Base interactions energy: -407.397 where: short stacking energy: -174.500 Base-Backbone interact. energy: 3.706 local terms energy: -208.618190 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: -63.000 (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: 330 Temperature: 1.200000 Total energy: -611.892313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.092313 (E_RNA) where: Base-Base interactions energy: -357.390 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.362 local terms energy: -189.340143 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -38.081 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: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -495.250169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.250169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.450169 (E_RNA) where: Base-Base interactions energy: -244.701 where: short stacking energy: -114.744 Base-Backbone interact. energy: -1.239 local terms energy: -184.510327 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -31.260 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -454.173366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.173366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.373366 (E_RNA) where: Base-Base interactions energy: -229.550 where: short stacking energy: -102.678 Base-Backbone interact. energy: -1.136 local terms energy: -158.687596 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -18.412 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: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -450.834113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.834113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.834113 (E_RNA) where: Base-Base interactions energy: -210.992 where: short stacking energy: -94.676 Base-Backbone interact. energy: -0.832 local terms energy: -176.010822 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: -63.000 (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: 331 Temperature: 0.900000 Total energy: -887.005436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.005436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.205436 (E_RNA) where: Base-Base interactions energy: -546.410 where: short stacking energy: -222.805 Base-Backbone interact. energy: -1.836 local terms energy: -273.959418 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -72.116 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -853.809512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.809512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.009512 (E_RNA) where: Base-Base interactions energy: -534.012 where: short stacking energy: -227.102 Base-Backbone interact. energy: 1.900 local terms energy: -256.897359 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -69.883 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: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -799.075197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.075197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.075197 (E_RNA) where: Base-Base interactions energy: -506.517 where: short stacking energy: -216.311 Base-Backbone interact. energy: -2.175 local terms energy: -254.382603 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -74.806 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -795.047127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.047127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.247127 (E_RNA) where: Base-Base interactions energy: -492.940 where: short stacking energy: -228.743 Base-Backbone interact. energy: 1.940 local terms energy: -239.247201 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -69.629 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -740.655119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.655119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.655119 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -178.085 Base-Backbone interact. energy: 0.434 local terms energy: -235.351278 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: -63.000 (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: 331 Temperature: 1.150000 Total energy: -666.112410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.112410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.112410 (E_RNA) where: Base-Base interactions energy: -384.322 where: short stacking energy: -171.574 Base-Backbone interact. energy: -1.600 local terms energy: -217.190697 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: -63.000 (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: -592.377120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.577120 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.796 local terms energy: -191.754599 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -34.042 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: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -506.764688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.764688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.764688 (E_RNA) where: Base-Base interactions energy: -284.201 where: short stacking energy: -119.543 Base-Backbone interact. energy: 3.289 local terms energy: -162.852384 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: -63.000 (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: 331 Temperature: 1.300000 Total energy: -446.752936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.752936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.952936 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -95.716 Base-Backbone interact. energy: -0.853 local terms energy: -151.048637 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -7.592 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: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -444.384943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.384943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.384943 (E_RNA) where: Base-Base interactions energy: -213.658 where: short stacking energy: -99.208 Base-Backbone interact. energy: -1.560 local terms energy: -166.166579 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: -63.000 (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: 332 Temperature: 0.900000 Total energy: -885.363260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.363260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.363260 (E_RNA) where: Base-Base interactions energy: -545.338 where: short stacking energy: -229.356 Base-Backbone interact. energy: 0.213 local terms energy: -277.238573 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -78.644 Dist. restrs. and SS energy: -63.000 (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: 332 Temperature: 0.950000 Total energy: -842.372257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.372257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.572257 (E_RNA) where: Base-Base interactions energy: -512.194 where: short stacking energy: -218.467 Base-Backbone interact. energy: -1.893 local terms energy: -263.485464 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -69.076 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: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -816.666529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.666529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.466529 (E_RNA) where: Base-Base interactions energy: -532.418 where: short stacking energy: -234.567 Base-Backbone interact. energy: -1.687 local terms energy: -248.361663 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -76.671 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -788.233850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.233850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.033850 (E_RNA) where: Base-Base interactions energy: -483.505 where: short stacking energy: -217.043 Base-Backbone interact. energy: -0.907 local terms energy: -242.622254 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -72.221 Dist. restrs. and SS energy: -61.200 (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: 332 Temperature: 1.100000 Total energy: -713.590403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.590403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.790403 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -178.887 Base-Backbone interact. energy: -0.414 local terms energy: -222.866155 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -61.641 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -687.602541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.602541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.802541 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -178.302 Base-Backbone interact. energy: -0.521 local terms energy: -217.172100 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -58.747 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -587.636779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.836779 (E_RNA) where: Base-Base interactions energy: -309.559 where: short stacking energy: -129.146 Base-Backbone interact. energy: -2.716 local terms energy: -210.561182 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -30.367 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: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -504.326687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.326687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.326687 (E_RNA) where: Base-Base interactions energy: -274.132 where: short stacking energy: -125.192 Base-Backbone interact. energy: 0.573 local terms energy: -167.767127 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: -63.000 (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: 332 Temperature: 1.300000 Total energy: -455.556634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.556634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.756634 (E_RNA) where: Base-Base interactions energy: -218.603 where: short stacking energy: -108.331 Base-Backbone interact. energy: 0.301 local terms energy: -172.454666 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -27.784 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -443.973131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.973131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.773131 (E_RNA) where: Base-Base interactions energy: -233.141 where: short stacking energy: -107.090 Base-Backbone interact. energy: -1.240 local terms energy: -148.392070 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: -61.200 (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: 333 Temperature: 0.900000 Total energy: -867.724712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.724712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.724712 (E_RNA) where: Base-Base interactions energy: -547.008 where: short stacking energy: -226.346 Base-Backbone interact. energy: -0.258 local terms energy: -257.458974 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -71.550 Dist. restrs. and SS energy: -63.000 (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: 333 Temperature: 0.950000 Total energy: -812.426934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.426934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.626934 (E_RNA) where: Base-Base interactions energy: -503.296 where: short stacking energy: -213.124 Base-Backbone interact. energy: 1.703 local terms energy: -246.034154 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -68.626 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -830.203770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.203770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.203770 (E_RNA) where: Base-Base interactions energy: -539.999 where: short stacking energy: -228.977 Base-Backbone interact. energy: -0.924 local terms energy: -253.280474 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -73.096 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -781.567607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.567607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.567607 (E_RNA) where: Base-Base interactions energy: -478.491 where: short stacking energy: -216.303 Base-Backbone interact. energy: -0.000 local terms energy: -240.076198 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: -63.000 (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: 333 Temperature: 1.100000 Total energy: -703.705300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.705300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.905300 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -175.359 Base-Backbone interact. energy: -1.760 local terms energy: -214.143965 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -56.823 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: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -648.008585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.008585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.208585 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -169.552 Base-Backbone interact. energy: 0.167 local terms energy: -196.320476 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -47.554 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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -589.013770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.813770 (E_RNA) where: Base-Base interactions energy: -329.492 where: short stacking energy: -135.552 Base-Backbone interact. energy: -1.482 local terms energy: -196.839806 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: -61.200 (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: 333 Temperature: 1.250000 Total energy: -474.441759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.441759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.241759 (E_RNA) where: Base-Base interactions energy: -249.327 where: short stacking energy: -106.555 Base-Backbone interact. energy: 5.507 local terms energy: -169.422356 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: -61.200 (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: 333 Temperature: 1.300000 Total energy: -467.275077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.275077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.275077 (E_RNA) where: Base-Base interactions energy: -235.570 where: short stacking energy: -105.124 Base-Backbone interact. energy: -1.575 local terms energy: -167.129668 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: -63.000 (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: 333 Temperature: 1.350000 Total energy: -430.581868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.581868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.781868 (E_RNA) where: Base-Base interactions energy: -211.235 where: short stacking energy: -95.732 Base-Backbone interact. energy: -1.028 local terms energy: -153.518711 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -5.003 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -861.754952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.754952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.954952 (E_RNA) where: Base-Base interactions energy: -539.240 where: short stacking energy: -235.753 Base-Backbone interact. energy: -0.543 local terms energy: -257.172275 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -73.252 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: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -817.039100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.039100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.239100 (E_RNA) where: Base-Base interactions energy: -521.528 where: short stacking energy: -213.595 Base-Backbone interact. energy: 2.528 local terms energy: -233.238809 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -68.524 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: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -788.873139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.873139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.873139 (E_RNA) where: Base-Base interactions energy: -479.641 where: short stacking energy: -200.957 Base-Backbone interact. energy: -0.312 local terms energy: -245.919808 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: -63.000 (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: -801.921897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.921897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.921897 (E_RNA) where: Base-Base interactions energy: -506.228 where: short stacking energy: -227.313 Base-Backbone interact. energy: -0.772 local terms energy: -258.922208 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -80.201 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -722.687465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.687465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.887465 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -179.577 Base-Backbone interact. energy: -0.235 local terms energy: -211.032126 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -50.858 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -666.157298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.157298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157298 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -185.978 Base-Backbone interact. energy: 0.423 local terms energy: -200.275715 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: -63.000 (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: 334 Temperature: 1.200000 Total energy: -593.673890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.673890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.873890 (E_RNA) where: Base-Base interactions energy: -340.450 where: short stacking energy: -145.529 Base-Backbone interact. energy: -1.106 local terms energy: -187.318570 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -29.845 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -504.590184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.590184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.390184 (E_RNA) where: Base-Base interactions energy: -273.150 where: short stacking energy: -132.825 Base-Backbone interact. energy: -1.199 local terms energy: -169.041108 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: -61.200 (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: 334 Temperature: 1.300000 Total energy: -516.430941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.430941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.230941 (E_RNA) where: Base-Base interactions energy: -269.763 where: short stacking energy: -130.926 Base-Backbone interact. energy: 0.181 local terms energy: -185.649433 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: -61.200 (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: 334 Temperature: 1.350000 Total energy: -435.256159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.256159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.456159 (E_RNA) where: Base-Base interactions energy: -222.396 where: short stacking energy: -92.776 Base-Backbone interact. energy: -1.247 local terms energy: -146.812219 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -10.709 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -851.753514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.753514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.953514 (E_RNA) where: Base-Base interactions energy: -518.968 where: short stacking energy: -219.550 Base-Backbone interact. energy: -0.364 local terms energy: -267.621322 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -69.048 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: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -823.700871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.700871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.900871 (E_RNA) where: Base-Base interactions energy: -510.203 where: short stacking energy: -225.206 Base-Backbone interact. energy: 0.041 local terms energy: -248.738686 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -71.465 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: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -799.605205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.605205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.805205 (E_RNA) where: Base-Base interactions energy: -488.073 where: short stacking energy: -217.106 Base-Backbone interact. energy: 0.573 local terms energy: -247.305170 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -71.944 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: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -775.680698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.680698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.680698 (E_RNA) where: Base-Base interactions energy: -488.897 where: short stacking energy: -209.384 Base-Backbone interact. energy: -0.191 local terms energy: -250.592701 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -70.577 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -690.649135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.649135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.849135 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -184.145 Base-Backbone interact. energy: 0.437 local terms energy: -224.912135 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -57.311 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -623.442786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.442786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642786 (E_RNA) where: Base-Base interactions energy: -352.424 where: short stacking energy: -162.885 Base-Backbone interact. energy: -1.422 local terms energy: -204.797102 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -37.714 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -614.157655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.157655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.357655 (E_RNA) where: Base-Base interactions energy: -351.225 where: short stacking energy: -147.410 Base-Backbone interact. energy: -1.085 local terms energy: -197.048350 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -38.866 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -558.048488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248488 (E_RNA) where: Base-Base interactions energy: -296.857 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.556 local terms energy: -195.836102 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -36.787 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -476.095014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.095014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.295014 (E_RNA) where: Base-Base interactions energy: -242.355 where: short stacking energy: -99.164 Base-Backbone interact. energy: -1.874 local terms energy: -167.066792 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -7.773 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: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -437.411606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.411606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.411606 (E_RNA) where: Base-Base interactions energy: -213.758 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.117 local terms energy: -160.536417 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: -63.000 (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: 336 Temperature: 0.900000 Total energy: -855.728601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.728601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.928601 (E_RNA) where: Base-Base interactions energy: -537.986 where: short stacking energy: -226.462 Base-Backbone interact. energy: 1.091 local terms energy: -254.033395 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -71.967 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: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -817.514878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.514878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.514878 (E_RNA) where: Base-Base interactions energy: -512.549 where: short stacking energy: -225.301 Base-Backbone interact. energy: -1.269 local terms energy: -240.696393 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: -63.000 (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: -799.385129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.385129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.185129 (E_RNA) where: Base-Base interactions energy: -484.329 where: short stacking energy: -197.387 Base-Backbone interact. energy: -1.408 local terms energy: -252.448352 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: -61.200 (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: 336 Temperature: 1.050000 Total energy: -753.815187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.815187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.815187 (E_RNA) where: Base-Base interactions energy: -479.375 where: short stacking energy: -214.624 Base-Backbone interact. energy: -0.966 local terms energy: -237.474427 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -73.026 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -691.150989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.150989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.350989 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.617 local terms energy: -214.479952 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -55.568 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -590.369941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.369941 (E_RNA) where: Base-Base interactions energy: -332.825 where: short stacking energy: -141.724 Base-Backbone interact. energy: -0.672 local terms energy: -193.872750 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: -63.000 (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: 336 Temperature: 1.200000 Total energy: -638.812153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.812153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012153 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -161.418 Base-Backbone interact. energy: 0.062 local terms energy: -198.102546 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -48.363 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -525.751340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.751340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.751340 (E_RNA) where: Base-Base interactions energy: -278.865 where: short stacking energy: -122.435 Base-Backbone interact. energy: 0.423 local terms energy: -184.309369 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -477.955167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.955167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.955167 (E_RNA) where: Base-Base interactions energy: -240.417 where: short stacking energy: -119.448 Base-Backbone interact. energy: -1.626 local terms energy: -181.912150 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -33.004 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -417.086724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.086724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.086724 (E_RNA) where: Base-Base interactions energy: -209.949 where: short stacking energy: -85.725 Base-Backbone interact. energy: -0.700 local terms energy: -143.437821 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: -63.000 (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: 337 Temperature: 0.900000 Total energy: -870.084375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.084375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.284375 (E_RNA) where: Base-Base interactions energy: -551.466 where: short stacking energy: -231.000 Base-Backbone interact. energy: -0.896 local terms energy: -252.921894 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -69.631 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -837.748554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.748554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.948554 (E_RNA) where: Base-Base interactions energy: -531.820 where: short stacking energy: -216.233 Base-Backbone interact. energy: -0.245 local terms energy: -240.882707 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -74.972 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: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -795.940702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.940702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.140702 (E_RNA) where: Base-Base interactions energy: -488.408 where: short stacking energy: -212.808 Base-Backbone interact. energy: -0.577 local terms energy: -242.156371 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -66.973 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -790.681699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.681699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.681699 (E_RNA) where: Base-Base interactions energy: -503.923 where: short stacking energy: -203.045 Base-Backbone interact. energy: 1.845 local terms energy: -252.604614 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -74.246 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: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -662.086094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.086094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.286094 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -177.499 Base-Backbone interact. energy: -0.157 local terms energy: -205.612208 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.944 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: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -620.121469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.121469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.321469 (E_RNA) where: Base-Base interactions energy: -363.410 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.227 local terms energy: -191.684106 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -34.616 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -593.283391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.483391 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.958 local terms energy: -190.726224 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -31.066 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -506.103269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.303269 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -130.971 Base-Backbone interact. energy: -0.482 local terms energy: -181.131094 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -29.483 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -432.738678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.738678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738678 (E_RNA) where: Base-Base interactions energy: -207.247 where: short stacking energy: -85.424 Base-Backbone interact. energy: -1.347 local terms energy: -161.144367 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: -63.000 (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: 337 Temperature: 1.350000 Total energy: -456.819143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.819143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.619143 (E_RNA) where: Base-Base interactions energy: -248.874 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.774 local terms energy: -145.971179 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: -61.200 (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: 338 Temperature: 0.900000 Total energy: -855.967650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.967650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.167650 (E_RNA) where: Base-Base interactions energy: -526.232 where: short stacking energy: -230.131 Base-Backbone interact. energy: -2.765 local terms energy: -262.170550 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -71.919 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -811.354195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.354195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.554195 (E_RNA) where: Base-Base interactions energy: -500.311 where: short stacking energy: -212.671 Base-Backbone interact. energy: 1.013 local terms energy: -247.256105 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -63.932 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -803.800675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.800675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.000675 (E_RNA) where: Base-Base interactions energy: -488.568 where: short stacking energy: -205.574 Base-Backbone interact. energy: -0.945 local terms energy: -249.487349 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -62.203 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -782.349250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.349250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.349250 (E_RNA) where: Base-Base interactions energy: -492.375 where: short stacking energy: -216.142 Base-Backbone interact. energy: -0.126 local terms energy: -253.847899 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -73.606 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -720.442149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.442149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.642149 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -183.136 Base-Backbone interact. energy: 0.651 local terms energy: -230.750234 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -65.118 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -594.083345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.683345 (E_RNA) where: Base-Base interactions energy: -336.003 where: short stacking energy: -152.048 Base-Backbone interact. energy: 0.140 local terms energy: -198.819972 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -47.143 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -594.359098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.559098 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.081 local terms energy: -195.691121 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -44.217 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -495.860811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.860811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.660811 (E_RNA) where: Base-Base interactions energy: -274.735 where: short stacking energy: -131.409 Base-Backbone interact. energy: -0.193 local terms energy: -159.732532 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: -61.200 (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: 338 Temperature: 1.300000 Total energy: -438.230492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.230492 (E_RNA) where: Base-Base interactions energy: -224.078 where: short stacking energy: -94.691 Base-Backbone interact. energy: -1.882 local terms energy: -149.270311 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -414.709271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.709271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.709271 (E_RNA) where: Base-Base interactions energy: -209.210 where: short stacking energy: -90.081 Base-Backbone interact. energy: 0.437 local terms energy: -142.936259 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: -63.000 (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: 339 Temperature: 0.900000 Total energy: -859.463111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.463111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.663111 (E_RNA) where: Base-Base interactions energy: -524.857 where: short stacking energy: -215.365 Base-Backbone interact. energy: -0.369 local terms energy: -269.436473 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -71.511 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -830.810618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.810618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.010618 (E_RNA) where: Base-Base interactions energy: -507.922 where: short stacking energy: -214.443 Base-Backbone interact. energy: -0.510 local terms energy: -257.578827 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -70.931 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -789.686573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.686573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.886573 (E_RNA) where: Base-Base interactions energy: -496.304 where: short stacking energy: -211.264 Base-Backbone interact. energy: -1.066 local terms energy: -227.516859 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -58.942 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -794.520244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.520244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.320244 (E_RNA) where: Base-Base interactions energy: -504.683 where: short stacking energy: -220.321 Base-Backbone interact. energy: -0.423 local terms energy: -255.214193 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -78.777 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -718.462309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.462309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.662309 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -179.554 Base-Backbone interact. energy: -0.360 local terms energy: -229.892384 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -53.901 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -589.957740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157740 (E_RNA) where: Base-Base interactions energy: -327.103 where: short stacking energy: -145.200 Base-Backbone interact. energy: -1.083 local terms energy: -196.971708 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -32.644 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -601.707605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.707605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507605 (E_RNA) where: Base-Base interactions energy: -349.250 where: short stacking energy: -157.619 Base-Backbone interact. energy: 0.342 local terms energy: -191.599327 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: -61.200 (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: 339 Temperature: 1.250000 Total energy: -515.147853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.147853 (E_RNA) where: Base-Base interactions energy: -269.181 where: short stacking energy: -123.110 Base-Backbone interact. energy: 0.939 local terms energy: -183.906102 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: -63.000 (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: 339 Temperature: 1.300000 Total energy: -458.652037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.652037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.852037 (E_RNA) where: Base-Base interactions energy: -222.557 where: short stacking energy: -82.001 Base-Backbone interact. energy: 1.187 local terms energy: -172.482200 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -17.472 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -426.950927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.950927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.750927 (E_RNA) where: Base-Base interactions energy: -211.846 where: short stacking energy: -90.511 Base-Backbone interact. energy: 0.107 local terms energy: -154.011211 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: -61.200 (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: 340 Temperature: 0.900000 Total energy: -837.465930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.465930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.465930 (E_RNA) where: Base-Base interactions energy: -512.325 where: short stacking energy: -232.264 Base-Backbone interact. energy: 0.008 local terms energy: -262.149507 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -72.129 Dist. restrs. and SS energy: -63.000 (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: 340 Temperature: 0.950000 Total energy: -821.127083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.127083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.327083 (E_RNA) where: Base-Base interactions energy: -508.314 where: short stacking energy: -218.562 Base-Backbone interact. energy: 1.093 local terms energy: -249.105741 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -75.983 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: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -816.525054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.525054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.525054 (E_RNA) where: Base-Base interactions energy: -541.173 where: short stacking energy: -237.598 Base-Backbone interact. energy: -1.027 local terms energy: -238.324564 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -75.856 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: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -773.988307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.988307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.788307 (E_RNA) where: Base-Base interactions energy: -487.976 where: short stacking energy: -208.726 Base-Backbone interact. energy: -1.201 local terms energy: -223.611192 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: -61.200 (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: 340 Temperature: 1.100000 Total energy: -761.586863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.586863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.786863 (E_RNA) where: Base-Base interactions energy: -480.165 where: short stacking energy: -216.107 Base-Backbone interact. energy: -1.738 local terms energy: -214.883468 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -59.042 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: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -602.727519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.727519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727519 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.016 local terms energy: -212.051587 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: -63.000 (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: 340 Temperature: 1.200000 Total energy: -589.990140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.990140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.190140 (E_RNA) where: Base-Base interactions energy: -341.883 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.109 local terms energy: -183.197328 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -25.497 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: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -497.068678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.068678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.268678 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -109.032 Base-Backbone interact. energy: -1.243 local terms energy: -169.548764 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -20.587 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -436.816541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.816541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.616541 (E_RNA) where: Base-Base interactions energy: -210.200 where: short stacking energy: -86.039 Base-Backbone interact. energy: -1.023 local terms energy: -164.393393 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: -61.200 (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: 340 Temperature: 1.350000 Total energy: -452.928598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.928598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.728598 (E_RNA) where: Base-Base interactions energy: -228.616 where: short stacking energy: -112.431 Base-Backbone interact. energy: 1.066 local terms energy: -164.178610 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: -61.200 (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: 341 Temperature: 0.900000 Total energy: -855.964791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.964791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.964791 (E_RNA) where: Base-Base interactions energy: -523.407 where: short stacking energy: -230.096 Base-Backbone interact. energy: -0.426 local terms energy: -269.131618 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: -63.000 (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: 341 Temperature: 0.950000 Total energy: -829.174856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.174856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.174856 (E_RNA) where: Base-Base interactions energy: -537.057 where: short stacking energy: -242.784 Base-Backbone interact. energy: -0.405 local terms energy: -255.713600 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -76.890 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -812.082654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.082654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.082654 (E_RNA) where: Base-Base interactions energy: -499.118 where: short stacking energy: -207.033 Base-Backbone interact. energy: -0.157 local terms energy: -249.807353 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: -63.000 (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: 341 Temperature: 1.050000 Total energy: -797.830417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.830417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.030417 (E_RNA) where: Base-Base interactions energy: -498.652 where: short stacking energy: -221.774 Base-Backbone interact. energy: -0.844 local terms energy: -233.534806 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -65.757 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: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -677.997187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.997187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.197187 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -179.517 Base-Backbone interact. energy: -0.044 local terms energy: -215.286768 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -53.365 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -625.473311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.473311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.673311 (E_RNA) where: Base-Base interactions energy: -346.293 where: short stacking energy: -158.342 Base-Backbone interact. energy: 0.137 local terms energy: -214.517612 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -44.191 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -604.818143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.818143 (E_RNA) where: Base-Base interactions energy: -344.999 where: short stacking energy: -144.705 Base-Backbone interact. energy: 0.074 local terms energy: -196.892692 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: -63.000 (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: 341 Temperature: 1.250000 Total energy: -530.801625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001625 (E_RNA) where: Base-Base interactions energy: -300.210 where: short stacking energy: -133.980 Base-Backbone interact. energy: -0.499 local terms energy: -165.292654 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -29.798 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -469.188031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.188031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.188031 (E_RNA) where: Base-Base interactions energy: -245.211 where: short stacking energy: -113.386 Base-Backbone interact. energy: 1.671 local terms energy: -162.647951 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: -63.000 (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: 341 Temperature: 1.350000 Total energy: -479.186515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.186515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.186515 (E_RNA) where: Base-Base interactions energy: -258.421 where: short stacking energy: -106.618 Base-Backbone interact. energy: 2.008 local terms energy: -159.774022 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: -63.000 (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: 342 Temperature: 0.900000 Total energy: -829.941954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.941954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.141954 (E_RNA) where: Base-Base interactions energy: -505.372 where: short stacking energy: -226.971 Base-Backbone interact. energy: -0.183 local terms energy: -259.586769 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -73.317 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -815.672841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.672841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.672841 (E_RNA) where: Base-Base interactions energy: -533.971 where: short stacking energy: -233.265 Base-Backbone interact. energy: 0.598 local terms energy: -246.300195 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -75.329 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -816.346228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.346228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.546228 (E_RNA) where: Base-Base interactions energy: -503.444 where: short stacking energy: -214.882 Base-Backbone interact. energy: -0.384 local terms energy: -247.718630 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -65.497 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -807.764626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.764626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.964626 (E_RNA) where: Base-Base interactions energy: -506.974 where: short stacking energy: -219.578 Base-Backbone interact. energy: -0.789 local terms energy: -235.201701 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -70.524 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -704.123288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.123288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.323288 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.354 local terms energy: -218.102218 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -51.648 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -609.316214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.316214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.316214 (E_RNA) where: Base-Base interactions energy: -339.418 where: short stacking energy: -138.599 Base-Backbone interact. energy: -2.150 local terms energy: -204.747546 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: -63.000 (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: 342 Temperature: 1.200000 Total energy: -610.912930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112930 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.819 local terms energy: -189.953466 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -35.896 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -528.297421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.297421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.497421 (E_RNA) where: Base-Base interactions energy: -281.320 where: short stacking energy: -127.153 Base-Backbone interact. energy: -1.006 local terms energy: -181.171444 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -22.912 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -463.302697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.302697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.302697 (E_RNA) where: Base-Base interactions energy: -245.285 where: short stacking energy: -106.925 Base-Backbone interact. energy: 0.269 local terms energy: -155.286504 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -455.741724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.741724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.541724 (E_RNA) where: Base-Base interactions energy: -237.434 where: short stacking energy: -100.575 Base-Backbone interact. energy: -0.660 local terms energy: -156.448361 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: -61.200 (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: 343 Temperature: 0.900000 Total energy: -843.455758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.455758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.655758 (E_RNA) where: Base-Base interactions energy: -517.857 where: short stacking energy: -234.199 Base-Backbone interact. energy: 1.081 local terms energy: -261.878790 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -74.645 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: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -803.396949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.396949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.596949 (E_RNA) where: Base-Base interactions energy: -491.430 where: short stacking energy: -222.432 Base-Backbone interact. energy: -0.928 local terms energy: -246.238942 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -73.303 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -794.350671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.350671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.350671 (E_RNA) where: Base-Base interactions energy: -515.093 where: short stacking energy: -227.283 Base-Backbone interact. energy: 0.425 local terms energy: -243.682766 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -73.060 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -803.816134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.816134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.016134 (E_RNA) where: Base-Base interactions energy: -484.070 where: short stacking energy: -219.585 Base-Backbone interact. energy: 1.430 local terms energy: -256.376462 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -62.528 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: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -686.048614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.048614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.648614 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -168.370 Base-Backbone interact. energy: -1.299 local terms energy: -223.169408 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -47.382 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -608.328065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.328065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528065 (E_RNA) where: Base-Base interactions energy: -333.252 where: short stacking energy: -148.160 Base-Backbone interact. energy: 0.352 local terms energy: -210.627821 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -35.564 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -589.119172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.119172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.319172 (E_RNA) where: Base-Base interactions energy: -327.783 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.445 local terms energy: -196.091404 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -33.394 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -516.089644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.089644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.089644 (E_RNA) where: Base-Base interactions energy: -265.601 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.159 local terms energy: -187.329263 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: -63.000 (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: 343 Temperature: 1.300000 Total energy: -436.940568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.940568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.540568 (E_RNA) where: Base-Base interactions energy: -220.074 where: short stacking energy: -94.286 Base-Backbone interact. energy: -1.242 local terms energy: -156.224561 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -14.063 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -423.046407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.046407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.046407 (E_RNA) where: Base-Base interactions energy: -204.970 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.455 local terms energy: -154.621123 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: -63.000 (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: 344 Temperature: 0.900000 Total energy: -834.107345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.107345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.307345 (E_RNA) where: Base-Base interactions energy: -522.318 where: short stacking energy: -222.484 Base-Backbone interact. energy: -2.133 local terms energy: -244.855795 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -70.795 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -817.213319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.213319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.213319 (E_RNA) where: Base-Base interactions energy: -509.004 where: short stacking energy: -229.878 Base-Backbone interact. energy: 0.395 local terms energy: -245.603612 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: -63.000 (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: 344 Temperature: 1.000000 Total energy: -769.713081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.713081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.713081 (E_RNA) where: Base-Base interactions energy: -494.715 where: short stacking energy: -201.718 Base-Backbone interact. energy: 0.286 local terms energy: -239.283987 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -58.538 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -789.230702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.230702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.430702 (E_RNA) where: Base-Base interactions energy: -478.191 where: short stacking energy: -202.248 Base-Backbone interact. energy: -1.468 local terms energy: -244.771968 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -70.135 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -692.433182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.433182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.633182 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.643 local terms energy: -227.462361 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -52.773 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -625.036868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.036868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036868 (E_RNA) where: Base-Base interactions energy: -355.253 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.297 local terms energy: -206.486714 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: -63.000 (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: 344 Temperature: 1.200000 Total energy: -523.566536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.566536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.566536 (E_RNA) where: Base-Base interactions energy: -276.899 where: short stacking energy: -129.707 Base-Backbone interact. energy: 1.276 local terms energy: -184.943943 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: -63.000 (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: 344 Temperature: 1.250000 Total energy: -596.245543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.245543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445543 (E_RNA) where: Base-Base interactions energy: -354.416 where: short stacking energy: -138.437 Base-Backbone interact. energy: -1.340 local terms energy: -175.689518 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -34.268 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -460.333537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.333537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.133537 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -113.830 Base-Backbone interact. energy: -1.325 local terms energy: -166.767173 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: -61.200 (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: 344 Temperature: 1.350000 Total energy: -471.326628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.326628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.326628 (E_RNA) where: Base-Base interactions energy: -261.860 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.260 local terms energy: -146.206436 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: -63.000 (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: 345 Temperature: 0.900000 Total energy: -845.467866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.467866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.667866 (E_RNA) where: Base-Base interactions energy: -516.966 where: short stacking energy: -216.284 Base-Backbone interact. energy: -1.405 local terms energy: -262.296822 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -78.909 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: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -818.230313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.230313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.430313 (E_RNA) where: Base-Base interactions energy: -495.790 where: short stacking energy: -219.726 Base-Backbone interact. energy: -0.681 local terms energy: -256.958844 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -72.894 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -763.295638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.295638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.295638 (E_RNA) where: Base-Base interactions energy: -483.805 where: short stacking energy: -199.243 Base-Backbone interact. energy: -1.084 local terms energy: -242.406616 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -64.705 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: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -784.797388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.797388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.997388 (E_RNA) where: Base-Base interactions energy: -487.855 where: short stacking energy: -210.587 Base-Backbone interact. energy: -1.098 local terms energy: -231.045204 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -62.787 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -724.171144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.171144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.171144 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -197.888 Base-Backbone interact. energy: -0.414 local terms energy: -232.595728 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: -63.000 (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: 345 Temperature: 1.150000 Total energy: -678.982905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.982905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.182905 (E_RNA) where: Base-Base interactions energy: -410.823 where: short stacking energy: -172.745 Base-Backbone interact. energy: 0.226 local terms energy: -203.586167 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -45.875 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -560.854150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.854150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.854150 (E_RNA) where: Base-Base interactions energy: -306.928 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.742 local terms energy: -190.183317 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: -63.000 (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: 345 Temperature: 1.250000 Total energy: -594.874325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.474325 (E_RNA) where: Base-Base interactions energy: -329.886 where: short stacking energy: -142.778 Base-Backbone interact. energy: -1.610 local terms energy: -203.979073 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -41.022 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: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -451.074761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.074761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074761 (E_RNA) where: Base-Base interactions energy: -233.293 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.897 local terms energy: -153.885380 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: -63.000 (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: 345 Temperature: 1.350000 Total energy: -458.052672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.052672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.052672 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.440 local terms energy: -163.791421 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: -63.000 (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: 346 Temperature: 0.900000 Total energy: -842.508081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.508081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.308081 (E_RNA) where: Base-Base interactions energy: -521.166 where: short stacking energy: -235.537 Base-Backbone interact. energy: -0.092 local terms energy: -260.049599 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -73.267 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -812.693628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.693628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.493628 (E_RNA) where: Base-Base interactions energy: -494.930 where: short stacking energy: -212.786 Base-Backbone interact. energy: -0.070 local terms energy: -256.493753 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -72.851 Dist. restrs. and SS energy: -61.200 (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: 346 Temperature: 1.000000 Total energy: -777.472611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.472611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.472611 (E_RNA) where: Base-Base interactions energy: -499.449 where: short stacking energy: -212.005 Base-Backbone interact. energy: -0.402 local terms energy: -241.621553 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -64.215 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: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -762.801434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.801434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.001434 (E_RNA) where: Base-Base interactions energy: -469.817 where: short stacking energy: -191.740 Base-Backbone interact. energy: -0.937 local terms energy: -227.247828 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -61.454 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -739.983413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.983413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.983413 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -183.787 Base-Backbone interact. energy: -0.177 local terms energy: -229.807562 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: -63.000 (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: 346 Temperature: 1.150000 Total energy: -658.983828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.983828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183828 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -183.100 Base-Backbone interact. energy: -0.618 local terms energy: -194.725427 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -46.577 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -638.959655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.959655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959655 (E_RNA) where: Base-Base interactions energy: -369.651 where: short stacking energy: -167.343 Base-Backbone interact. energy: -2.360 local terms energy: -203.947855 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: -63.000 (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: -588.961628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.161628 (E_RNA) where: Base-Base interactions energy: -339.820 where: short stacking energy: -151.197 Base-Backbone interact. energy: 4.377 local terms energy: -188.718921 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -37.772 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: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -458.097240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.097240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.297240 (E_RNA) where: Base-Base interactions energy: -246.579 where: short stacking energy: -104.368 Base-Backbone interact. energy: 3.830 local terms energy: -150.548105 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -14.779 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -430.587216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.587216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.787216 (E_RNA) where: Base-Base interactions energy: -205.925 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.046 local terms energy: -159.816476 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -12.885 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -846.183749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.183749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.383749 (E_RNA) where: Base-Base interactions energy: -509.647 where: short stacking energy: -232.591 Base-Backbone interact. energy: -0.335 local terms energy: -271.401628 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -72.841 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -836.869726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.869726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.069726 (E_RNA) where: Base-Base interactions energy: -521.243 where: short stacking energy: -235.402 Base-Backbone interact. energy: -1.015 local terms energy: -249.811665 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -68.549 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -764.203538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.203538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.203538 (E_RNA) where: Base-Base interactions energy: -491.075 where: short stacking energy: -212.461 Base-Backbone interact. energy: 1.540 local terms energy: -238.668177 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -67.677 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -796.419556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.419556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.619556 (E_RNA) where: Base-Base interactions energy: -487.809 where: short stacking energy: -202.773 Base-Backbone interact. energy: -0.770 local terms energy: -243.040475 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -61.748 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -755.257353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.257353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.257353 (E_RNA) where: Base-Base interactions energy: -467.625 where: short stacking energy: -198.567 Base-Backbone interact. energy: -2.157 local terms energy: -222.474633 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: -63.000 (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: 347 Temperature: 1.150000 Total energy: -686.553297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.553297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.353297 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.728 local terms energy: -218.278343 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: -61.200 (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: 347 Temperature: 1.200000 Total energy: -621.371471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.371471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571471 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -159.518 Base-Backbone interact. energy: -1.823 local terms energy: -200.153312 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -43.696 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: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -603.181236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.181236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.381236 (E_RNA) where: Base-Base interactions energy: -327.489 where: short stacking energy: -148.157 Base-Backbone interact. energy: -1.065 local terms energy: -209.826562 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -42.594 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -464.125289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.125289 (E_RNA) where: Base-Base interactions energy: -244.066 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.378 local terms energy: -156.681327 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -451.573633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.573633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.173633 (E_RNA) where: Base-Base interactions energy: -232.485 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.534 local terms energy: -159.155212 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -23.047 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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -852.701736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.701736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.901736 (E_RNA) where: Base-Base interactions energy: -523.439 where: short stacking energy: -237.050 Base-Backbone interact. energy: -0.176 local terms energy: -264.286639 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -70.784 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: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -810.413849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.413849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.613849 (E_RNA) where: Base-Base interactions energy: -505.743 where: short stacking energy: -213.633 Base-Backbone interact. energy: -0.334 local terms energy: -239.537589 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -59.798 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: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -762.830508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.830508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.830508 (E_RNA) where: Base-Base interactions energy: -483.795 where: short stacking energy: -219.333 Base-Backbone interact. energy: 0.117 local terms energy: -243.153156 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -67.631 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -813.539794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.539794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.739794 (E_RNA) where: Base-Base interactions energy: -504.157 where: short stacking energy: -223.998 Base-Backbone interact. energy: -0.185 local terms energy: -244.397439 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -70.597 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -728.554609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.554609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.754609 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -191.807 Base-Backbone interact. energy: -1.004 local terms energy: -233.770627 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -55.637 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -677.986110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.986110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.786110 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -173.409 Base-Backbone interact. energy: -2.273 local terms energy: -208.944351 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: -61.200 (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: 348 Temperature: 1.200000 Total energy: -631.379877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.379877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.579877 (E_RNA) where: Base-Base interactions energy: -355.316 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.408 local terms energy: -210.855785 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -50.919 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -583.519623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.719623 (E_RNA) where: Base-Base interactions energy: -330.847 where: short stacking energy: -133.098 Base-Backbone interact. energy: -1.368 local terms energy: -186.504094 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -34.794 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -466.905152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.905152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.905152 (E_RNA) where: Base-Base interactions energy: -265.278 where: short stacking energy: -97.372 Base-Backbone interact. energy: -1.589 local terms energy: -137.038335 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -436.603885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.603885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.803885 (E_RNA) where: Base-Base interactions energy: -211.066 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.761 local terms energy: -159.976904 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -3.592 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -848.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.437180 (E_RNA) where: Base-Base interactions energy: -519.117 where: short stacking energy: -233.277 Base-Backbone interact. energy: -0.869 local terms energy: -263.451625 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -74.210 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -794.798071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.798071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.798071 (E_RNA) where: Base-Base interactions energy: -490.229 where: short stacking energy: -231.897 Base-Backbone interact. energy: 1.625 local terms energy: -270.193890 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -57.503 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -74.477 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -802.984534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.984534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.984534 (E_RNA) where: Base-Base interactions energy: -492.059 where: short stacking energy: -222.965 Base-Backbone interact. energy: -1.872 local terms energy: -246.053172 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: -63.000 (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: 349 Temperature: 1.050000 Total energy: -794.530255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.530255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.730255 (E_RNA) where: Base-Base interactions energy: -482.393 where: short stacking energy: -222.184 Base-Backbone interact. energy: -0.846 local terms energy: -246.491379 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -70.434 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -709.273451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.273451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.273451 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -195.501 Base-Backbone interact. energy: -1.601 local terms energy: -209.862165 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: -63.000 (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: 349 Temperature: 1.150000 Total energy: -697.388608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.388608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.388608 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -169.665 Base-Backbone interact. energy: 0.952 local terms energy: -207.725827 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: -63.000 (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: 349 Temperature: 1.200000 Total energy: -608.980630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.980630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980630 (E_RNA) where: Base-Base interactions energy: -356.142 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.060 local terms energy: -189.779220 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: -63.000 (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: 349 Temperature: 1.250000 Total energy: -584.314488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.514488 (E_RNA) where: Base-Base interactions energy: -330.393 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.472 local terms energy: -188.649979 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -34.291 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -447.813535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.813535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613535 (E_RNA) where: Base-Base interactions energy: -231.777 where: short stacking energy: -106.582 Base-Backbone interact. energy: 5.451 local terms energy: -160.287738 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -409.781498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.781498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.981498 (E_RNA) where: Base-Base interactions energy: -192.675 where: short stacking energy: -81.215 Base-Backbone interact. energy: -0.487 local terms energy: -151.819933 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -6.304 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -849.548862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.548862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.748862 (E_RNA) where: Base-Base interactions energy: -520.958 where: short stacking energy: -232.337 Base-Backbone interact. energy: 0.390 local terms energy: -264.180470 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -80.479 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: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -784.188233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.188233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.188233 (E_RNA) where: Base-Base interactions energy: -490.878 where: short stacking energy: -218.063 Base-Backbone interact. energy: -0.370 local terms energy: -256.940417 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -75.458 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -795.842058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.842058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.842058 (E_RNA) where: Base-Base interactions energy: -495.134 where: short stacking energy: -206.688 Base-Backbone interact. energy: -0.615 local terms energy: -237.093235 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: -63.000 (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: 350 Temperature: 1.050000 Total energy: -768.921150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.921150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.121150 (E_RNA) where: Base-Base interactions energy: -492.093 where: short stacking energy: -219.314 Base-Backbone interact. energy: -0.518 local terms energy: -211.509645 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -70.933 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -723.984868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.984868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.184868 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -189.686 Base-Backbone interact. energy: -2.259 local terms energy: -214.182554 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -54.686 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: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -685.375630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.375630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.375630 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -168.696 Base-Backbone interact. energy: -1.081 local terms energy: -218.354708 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: -63.000 (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: 350 Temperature: 1.200000 Total energy: -593.384336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.384336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.384336 (E_RNA) where: Base-Base interactions energy: -334.693 where: short stacking energy: -145.007 Base-Backbone interact. energy: 0.300 local terms energy: -195.990519 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: -63.000 (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: 350 Temperature: 1.250000 Total energy: -578.734952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.734952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.734952 (E_RNA) where: Base-Base interactions energy: -333.543 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.803 local terms energy: -181.388195 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -451.234876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.234876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.234876 (E_RNA) where: Base-Base interactions energy: -244.294 where: short stacking energy: -107.460 Base-Backbone interact. energy: -0.441 local terms energy: -143.500345 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: -63.000 (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: 350 Temperature: 1.350000 Total energy: -432.012041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.012041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.212041 (E_RNA) where: Base-Base interactions energy: -232.678 where: short stacking energy: -97.344 Base-Backbone interact. energy: -2.370 local terms energy: -132.164233 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -4.650 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -849.614204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.614204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.814204 (E_RNA) where: Base-Base interactions energy: -521.008 where: short stacking energy: -235.610 Base-Backbone interact. energy: 0.428 local terms energy: -264.234195 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -73.754 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: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -830.130707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.130707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.930707 (E_RNA) where: Base-Base interactions energy: -520.772 where: short stacking energy: -219.117 Base-Backbone interact. energy: 0.142 local terms energy: -248.300319 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: -61.200 (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: 351 Temperature: 1.000000 Total energy: -784.363194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.363194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.363194 (E_RNA) where: Base-Base interactions energy: -480.633 where: short stacking energy: -214.751 Base-Backbone interact. energy: -1.213 local terms energy: -266.516735 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -67.993 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -780.606026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.606026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.806026 (E_RNA) where: Base-Base interactions energy: -480.705 where: short stacking energy: -205.234 Base-Backbone interact. energy: -0.414 local terms energy: -234.686864 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -66.322 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -724.813395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.813395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.813395 (E_RNA) where: Base-Base interactions energy: -450.162 where: short stacking energy: -172.151 Base-Backbone interact. energy: -1.803 local terms energy: -209.848026 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -63.000 (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: 351 Temperature: 1.150000 Total energy: -659.075673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.075673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.675673 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -167.457 Base-Backbone interact. energy: -1.330 local terms energy: -199.381375 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -40.573 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -606.302846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.302846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.502846 (E_RNA) where: Base-Base interactions energy: -349.241 where: short stacking energy: -139.548 Base-Backbone interact. energy: 0.255 local terms energy: -192.517100 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -44.070 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -572.282547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.282547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.282547 (E_RNA) where: Base-Base interactions energy: -327.891 where: short stacking energy: -122.546 Base-Backbone interact. energy: -1.605 local terms energy: -179.786448 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -466.269242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.269242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.469242 (E_RNA) where: Base-Base interactions energy: -250.915 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.564 local terms energy: -149.990452 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -16.802 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -443.406848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.406848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.606848 (E_RNA) where: Base-Base interactions energy: -228.980 where: short stacking energy: -113.190 Base-Backbone interact. energy: -2.461 local terms energy: -147.165723 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -13.567 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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -854.465902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.465902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.665902 (E_RNA) where: Base-Base interactions energy: -521.542 where: short stacking energy: -224.276 Base-Backbone interact. energy: -1.279 local terms energy: -266.844997 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -74.853 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: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -828.998647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.998647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.998647 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -232.784 Base-Backbone interact. energy: -0.590 local terms energy: -259.321722 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: -63.000 (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: 352 Temperature: 1.000000 Total energy: -783.836123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.836123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.836123 (E_RNA) where: Base-Base interactions energy: -498.347 where: short stacking energy: -218.856 Base-Backbone interact. energy: 0.211 local terms energy: -249.699961 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -67.222 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: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -778.844097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.844097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.844097 (E_RNA) where: Base-Base interactions energy: -473.445 where: short stacking energy: -216.640 Base-Backbone interact. energy: 0.432 local terms energy: -242.830961 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -71.201 Dist. restrs. and SS energy: -63.000 (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: 352 Temperature: 1.100000 Total energy: -691.295533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.295533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.495533 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -158.877 Base-Backbone interact. energy: -1.618 local terms energy: -202.586656 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -37.943 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: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -688.816221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.816221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.016221 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -164.341 Base-Backbone interact. energy: 1.161 local terms energy: -234.534224 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -55.050 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -608.878464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.878464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.878464 (E_RNA) where: Base-Base interactions energy: -339.861 where: short stacking energy: -139.139 Base-Backbone interact. energy: -1.366 local terms energy: -204.650757 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: -63.000 (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: 352 Temperature: 1.250000 Total energy: -593.148794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.148794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.148794 (E_RNA) where: Base-Base interactions energy: -347.283 where: short stacking energy: -163.650 Base-Backbone interact. energy: 0.151 local terms energy: -183.016277 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -439.437204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.437204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.637204 (E_RNA) where: Base-Base interactions energy: -222.017 where: short stacking energy: -105.676 Base-Backbone interact. energy: -2.262 local terms energy: -150.358448 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -19.986 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: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -455.009918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.009918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.009918 (E_RNA) where: Base-Base interactions energy: -249.907 where: short stacking energy: -101.757 Base-Backbone interact. energy: -2.861 local terms energy: -139.242435 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: -63.000 (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: 353 Temperature: 0.900000 Total energy: -840.545701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.545701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.545701 (E_RNA) where: Base-Base interactions energy: -523.630 where: short stacking energy: -223.394 Base-Backbone interact. energy: -2.069 local terms energy: -251.845980 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: -63.000 (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: 353 Temperature: 0.950000 Total energy: -820.028597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.028597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.028597 (E_RNA) where: Base-Base interactions energy: -489.780 where: short stacking energy: -229.429 Base-Backbone interact. energy: -0.197 local terms energy: -267.051145 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: -63.000 (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: 353 Temperature: 1.000000 Total energy: -776.569962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.569962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.569962 (E_RNA) where: Base-Base interactions energy: -490.076 where: short stacking energy: -224.051 Base-Backbone interact. energy: -1.269 local terms energy: -249.225476 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -71.833 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: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -792.585227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.585227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.385227 (E_RNA) where: Base-Base interactions energy: -490.314 where: short stacking energy: -216.720 Base-Backbone interact. energy: -0.549 local terms energy: -240.522299 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -74.280 Dist. restrs. and SS energy: -61.200 (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: 353 Temperature: 1.100000 Total energy: -704.195739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.195739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.395739 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -188.191 Base-Backbone interact. energy: -0.694 local terms energy: -196.303380 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.650 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: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -643.914849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.914849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114849 (E_RNA) where: Base-Base interactions energy: -370.309 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.449 local terms energy: -208.356944 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -49.257 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -623.781997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.781997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.581997 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.454 local terms energy: -194.747280 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: -61.200 (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: 353 Temperature: 1.250000 Total energy: -573.805127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.605127 (E_RNA) where: Base-Base interactions energy: -334.676 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.241 local terms energy: -177.687799 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -460.577543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.577543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.777543 (E_RNA) where: Base-Base interactions energy: -232.332 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.784 local terms energy: -162.661163 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -20.792 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -424.270726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.270726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.270726 (E_RNA) where: Base-Base interactions energy: -207.729 where: short stacking energy: -92.814 Base-Backbone interact. energy: 0.479 local terms energy: -154.020457 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: -63.000 (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: 354 Temperature: 0.900000 Total energy: -832.433131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.433131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.633131 (E_RNA) where: Base-Base interactions energy: -506.424 where: short stacking energy: -234.412 Base-Backbone interact. energy: -0.465 local terms energy: -260.743622 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -75.748 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: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -825.956929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.956929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.156929 (E_RNA) where: Base-Base interactions energy: -512.909 where: short stacking energy: -212.683 Base-Backbone interact. energy: -1.704 local terms energy: -246.544241 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -68.069 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -806.946573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.946573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.146573 (E_RNA) where: Base-Base interactions energy: -494.964 where: short stacking energy: -213.414 Base-Backbone interact. energy: 1.436 local terms energy: -248.618687 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -67.156 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: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -759.507820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.507820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.507820 (E_RNA) where: Base-Base interactions energy: -479.167 where: short stacking energy: -217.775 Base-Backbone interact. energy: 1.217 local terms energy: -245.558093 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -69.581 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -694.849896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.849896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.849896 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -166.701 Base-Backbone interact. energy: 0.711 local terms energy: -219.918067 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: -63.000 (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: 354 Temperature: 1.150000 Total energy: -648.563844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.563844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763844 (E_RNA) where: Base-Base interactions energy: -376.708 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.588 local terms energy: -206.468056 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -43.663 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -619.358210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.358210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358210 (E_RNA) where: Base-Base interactions energy: -340.720 where: short stacking energy: -151.306 Base-Backbone interact. energy: 0.466 local terms energy: -216.104657 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: -63.000 (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: 354 Temperature: 1.250000 Total energy: -537.859856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.859856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.059856 (E_RNA) where: Base-Base interactions energy: -297.429 where: short stacking energy: -117.610 Base-Backbone interact. energy: 0.486 local terms energy: -176.116474 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -26.244 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: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -446.975985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.975985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.975985 (E_RNA) where: Base-Base interactions energy: -217.444 where: short stacking energy: -98.527 Base-Backbone interact. energy: -1.928 local terms energy: -164.603894 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -464.152438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.152438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.952438 (E_RNA) where: Base-Base interactions energy: -265.484 where: short stacking energy: -113.644 Base-Backbone interact. energy: 0.173 local terms energy: -137.641458 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: -61.200 (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: 355 Temperature: 0.900000 Total energy: -856.088838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.088838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.088838 (E_RNA) where: Base-Base interactions energy: -531.596 where: short stacking energy: -237.996 Base-Backbone interact. energy: 0.451 local terms energy: -261.943364 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -74.834 Dist. restrs. and SS energy: -63.000 (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: 355 Temperature: 0.950000 Total energy: -825.333150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.333150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.533150 (E_RNA) where: Base-Base interactions energy: -527.625 where: short stacking energy: -227.962 Base-Backbone interact. energy: -0.902 local terms energy: -232.006469 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -64.237 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -802.225400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.225400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.425400 (E_RNA) where: Base-Base interactions energy: -485.820 where: short stacking energy: -212.732 Base-Backbone interact. energy: 0.519 local terms energy: -252.124509 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -71.126 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -723.856391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.856391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.856391 (E_RNA) where: Base-Base interactions energy: -464.108 where: short stacking energy: -185.279 Base-Backbone interact. energy: -0.246 local terms energy: -223.502587 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -61.471 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -695.162022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.162022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.162022 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -172.055 Base-Backbone interact. energy: 4.807 local terms energy: -211.791818 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: -63.000 (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: 355 Temperature: 1.150000 Total energy: -629.568281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.568281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.568281 (E_RNA) where: Base-Base interactions energy: -357.905 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.259 local terms energy: -208.405116 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: -63.000 (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: 355 Temperature: 1.200000 Total energy: -613.704969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.704969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.504969 (E_RNA) where: Base-Base interactions energy: -334.381 where: short stacking energy: -142.534 Base-Backbone interact. energy: -1.299 local terms energy: -216.825181 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: -61.200 (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: 355 Temperature: 1.250000 Total energy: -521.291425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.491425 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -131.076 Base-Backbone interact. energy: -0.293 local terms energy: -195.043725 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -39.492 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -443.853151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.853151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.253151 (E_RNA) where: Base-Base interactions energy: -227.954 where: short stacking energy: -107.883 Base-Backbone interact. energy: 0.501 local terms energy: -158.800841 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -12.658 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -461.220566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.220566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.020566 (E_RNA) where: Base-Base interactions energy: -245.903 where: short stacking energy: -109.902 Base-Backbone interact. energy: -2.041 local terms energy: -152.076807 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: -61.200 (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: 356 Temperature: 0.900000 Total energy: -857.503442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.503442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.703442 (E_RNA) where: Base-Base interactions energy: -523.921 where: short stacking energy: -247.414 Base-Backbone interact. energy: -0.450 local terms energy: -268.332200 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -81.802 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -859.283167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.283167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.483167 (E_RNA) where: Base-Base interactions energy: -531.787 where: short stacking energy: -226.836 Base-Backbone interact. energy: -1.025 local terms energy: -261.671494 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -78.104 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -810.988205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.988205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.188205 (E_RNA) where: Base-Base interactions energy: -493.867 where: short stacking energy: -208.083 Base-Backbone interact. energy: -0.367 local terms energy: -251.954096 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -62.580 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -763.409406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.409406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.409406 (E_RNA) where: Base-Base interactions energy: -485.178 where: short stacking energy: -215.356 Base-Backbone interact. energy: -2.985 local terms energy: -239.246092 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -64.774 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -704.024430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.024430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.224430 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -166.197 Base-Backbone interact. energy: 1.803 local terms energy: -210.496687 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -45.073 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -619.329325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.329325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.529325 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.259 local terms energy: -197.579420 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -47.723 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: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -528.518248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.518248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.518248 (E_RNA) where: Base-Base interactions energy: -273.584 where: short stacking energy: -133.973 Base-Backbone interact. energy: 5.613 local terms energy: -197.546775 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: -63.000 (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: 356 Temperature: 1.250000 Total energy: -579.150175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.950175 (E_RNA) where: Base-Base interactions energy: -333.662 where: short stacking energy: -139.033 Base-Backbone interact. energy: -0.348 local terms energy: -183.939886 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -447.041507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.041507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.241507 (E_RNA) where: Base-Base interactions energy: -223.690 where: short stacking energy: -100.331 Base-Backbone interact. energy: -1.793 local terms energy: -156.758965 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -13.817 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -462.837517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.837517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.037517 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -113.729 Base-Backbone interact. energy: -0.718 local terms energy: -144.848318 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -23.182 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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -867.049482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.049482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.249482 (E_RNA) where: Base-Base interactions energy: -534.987 where: short stacking energy: -228.112 Base-Backbone interact. energy: -0.198 local terms energy: -267.064393 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -77.409 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -844.813718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.813718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.013718 (E_RNA) where: Base-Base interactions energy: -525.745 where: short stacking energy: -230.974 Base-Backbone interact. energy: -1.524 local terms energy: -252.743956 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -76.070 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -803.410997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.410997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.610997 (E_RNA) where: Base-Base interactions energy: -494.068 where: short stacking energy: -216.880 Base-Backbone interact. energy: 0.410 local terms energy: -244.953128 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -57.302 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -68.849 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -778.411065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.411065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.411065 (E_RNA) where: Base-Base interactions energy: -498.779 where: short stacking energy: -225.605 Base-Backbone interact. energy: -0.907 local terms energy: -242.725896 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -71.973 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: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -700.837791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.837791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.037791 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.500 local terms energy: -209.114735 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -46.462 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: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -651.993779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.993779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193779 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.111 local terms energy: -199.366974 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -49.911 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: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -536.761624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.761624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.761624 (E_RNA) where: Base-Base interactions energy: -309.731 where: short stacking energy: -129.337 Base-Backbone interact. energy: 0.612 local terms energy: -164.643012 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: -63.000 (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: 357 Temperature: 1.250000 Total energy: -579.232610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.032610 (E_RNA) where: Base-Base interactions energy: -329.566 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.632 local terms energy: -187.834371 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -457.510185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.510185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.510185 (E_RNA) where: Base-Base interactions energy: -213.534 where: short stacking energy: -103.813 Base-Backbone interact. energy: 1.587 local terms energy: -182.563234 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: -63.000 (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: 357 Temperature: 1.350000 Total energy: -440.502760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.502760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.502760 (E_RNA) where: Base-Base interactions energy: -227.786 where: short stacking energy: -100.506 Base-Backbone interact. energy: 0.380 local terms energy: -150.097655 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: -63.000 (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: 358 Temperature: 0.900000 Total energy: -852.271419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.271419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.471419 (E_RNA) where: Base-Base interactions energy: -527.442 where: short stacking energy: -230.143 Base-Backbone interact. energy: -0.449 local terms energy: -259.580073 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -75.666 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: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -853.087456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.087456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.287456 (E_RNA) where: Base-Base interactions energy: -523.789 where: short stacking energy: -226.459 Base-Backbone interact. energy: -1.941 local terms energy: -262.557226 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -77.965 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -779.582216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.582216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.582216 (E_RNA) where: Base-Base interactions energy: -501.261 where: short stacking energy: -215.718 Base-Backbone interact. energy: 0.805 local terms energy: -243.126407 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -73.846 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -786.974216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.974216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.974216 (E_RNA) where: Base-Base interactions energy: -482.540 where: short stacking energy: -202.354 Base-Backbone interact. energy: 1.440 local terms energy: -242.874753 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -694.467877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.467877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.467877 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -185.032 Base-Backbone interact. energy: -0.220 local terms energy: -228.289183 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: -63.000 (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: 358 Temperature: 1.150000 Total energy: -693.133191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.133191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.333191 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.963 local terms energy: -212.515961 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -52.281 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: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -597.716290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.716290 (E_RNA) where: Base-Base interactions energy: -341.574 where: short stacking energy: -144.725 Base-Backbone interact. energy: -1.862 local terms energy: -191.279881 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: -63.000 (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: 358 Temperature: 1.250000 Total energy: -547.679858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.479858 (E_RNA) where: Base-Base interactions energy: -315.939 where: short stacking energy: -120.104 Base-Backbone interact. energy: -1.627 local terms energy: -168.913786 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: -61.200 (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: 358 Temperature: 1.300000 Total energy: -442.797496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.797496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.997496 (E_RNA) where: Base-Base interactions energy: -232.795 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.863 local terms energy: -144.339956 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -15.546 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -451.839382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.839382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.039382 (E_RNA) where: Base-Base interactions energy: -230.379 where: short stacking energy: -109.165 Base-Backbone interact. energy: 0.390 local terms energy: -157.050002 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -17.406 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: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -864.212312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.212312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.412312 (E_RNA) where: Base-Base interactions energy: -526.534 where: short stacking energy: -235.487 Base-Backbone interact. energy: -0.125 local terms energy: -272.753670 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -76.374 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: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -834.971794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.971794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.171794 (E_RNA) where: Base-Base interactions energy: -529.788 where: short stacking energy: -205.225 Base-Backbone interact. energy: 0.464 local terms energy: -240.847409 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -71.417 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: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -772.283671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.283671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.083671 (E_RNA) where: Base-Base interactions energy: -495.981 where: short stacking energy: -221.418 Base-Backbone interact. energy: -1.053 local terms energy: -241.048926 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -71.911 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: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -810.926061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.926061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.126061 (E_RNA) where: Base-Base interactions energy: -500.629 where: short stacking energy: -215.336 Base-Backbone interact. energy: 0.062 local terms energy: -245.558936 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -74.353 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: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -727.758543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.758543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.958543 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -194.370 Base-Backbone interact. energy: -0.572 local terms energy: -237.986104 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -64.997 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -695.918565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.918565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.718565 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -188.203 Base-Backbone interact. energy: 0.501 local terms energy: -220.067379 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: -61.200 (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: 359 Temperature: 1.200000 Total energy: -567.241305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441305 (E_RNA) where: Base-Base interactions energy: -292.888 where: short stacking energy: -124.313 Base-Backbone interact. energy: -0.442 local terms energy: -209.110962 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -33.654 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -452.640166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.640166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.840166 (E_RNA) where: Base-Base interactions energy: -227.970 where: short stacking energy: -105.496 Base-Backbone interact. energy: -0.729 local terms energy: -159.140805 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -12.489 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -464.078491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.078491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.278491 (E_RNA) where: Base-Base interactions energy: -234.301 where: short stacking energy: -110.504 Base-Backbone interact. energy: 3.884 local terms energy: -168.860651 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -29.203 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -441.996831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.996831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.196831 (E_RNA) where: Base-Base interactions energy: -233.307 where: short stacking energy: -123.230 Base-Backbone interact. energy: -2.308 local terms energy: -141.582514 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -17.646 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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -862.032613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.032613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.032613 (E_RNA) where: Base-Base interactions energy: -525.455 where: short stacking energy: -228.977 Base-Backbone interact. energy: -0.135 local terms energy: -273.442410 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -76.671 Dist. restrs. and SS energy: -63.000 (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: 360 Temperature: 0.950000 Total energy: -833.086239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.086239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.086239 (E_RNA) where: Base-Base interactions energy: -529.000 where: short stacking energy: -213.612 Base-Backbone interact. energy: -1.114 local terms energy: -239.972866 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: -63.000 (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: 360 Temperature: 1.000000 Total energy: -815.152665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.152665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.352665 (E_RNA) where: Base-Base interactions energy: -499.738 where: short stacking energy: -209.361 Base-Backbone interact. energy: 0.350 local terms energy: -250.964390 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -65.490 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -763.482110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.482110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.482110 (E_RNA) where: Base-Base interactions energy: -497.311 where: short stacking energy: -211.430 Base-Backbone interact. energy: 0.657 local terms energy: -230.828910 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -64.473 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -725.966580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.966580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.966580 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -192.234 Base-Backbone interact. energy: -0.690 local terms energy: -224.214378 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: -63.000 (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: 360 Temperature: 1.150000 Total energy: -700.220757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.220757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.020757 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -186.539 Base-Backbone interact. energy: -1.065 local terms energy: -230.585111 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: -61.200 (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: 360 Temperature: 1.200000 Total energy: -560.931900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.131900 (E_RNA) where: Base-Base interactions energy: -294.741 where: short stacking energy: -128.668 Base-Backbone interact. energy: 0.253 local terms energy: -201.643939 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -33.401 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -456.137418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.137418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.937418 (E_RNA) where: Base-Base interactions energy: -201.657 where: short stacking energy: -90.154 Base-Backbone interact. energy: 0.791 local terms energy: -194.071121 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: -61.200 (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: 360 Temperature: 1.300000 Total energy: -448.675421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.675421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.475421 (E_RNA) where: Base-Base interactions energy: -226.909 where: short stacking energy: -91.018 Base-Backbone interact. energy: -0.245 local terms energy: -160.320886 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -450.100355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.100355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.900355 (E_RNA) where: Base-Base interactions energy: -245.872 where: short stacking energy: -102.137 Base-Backbone interact. energy: -1.202 local terms energy: -141.826456 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: -61.200 (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: 361 Temperature: 0.900000 Total energy: -853.941421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.941421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.141421 (E_RNA) where: Base-Base interactions energy: -536.873 where: short stacking energy: -231.670 Base-Backbone interact. energy: -0.144 local terms energy: -252.124129 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -76.760 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: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -836.608772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.608772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.808772 (E_RNA) where: Base-Base interactions energy: -504.066 where: short stacking energy: -203.965 Base-Backbone interact. energy: -1.274 local terms energy: -266.468812 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -69.877 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -811.496797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.496797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.696797 (E_RNA) where: Base-Base interactions energy: -505.371 where: short stacking energy: -221.771 Base-Backbone interact. energy: -0.242 local terms energy: -241.084123 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -66.874 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -756.737282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.737282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.737282 (E_RNA) where: Base-Base interactions energy: -472.081 where: short stacking energy: -206.075 Base-Backbone interact. energy: -0.707 local terms energy: -247.949647 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -68.014 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -722.112760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.112760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.112760 (E_RNA) where: Base-Base interactions energy: -446.860 where: short stacking energy: -187.264 Base-Backbone interact. energy: -0.721 local terms energy: -211.532518 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: -63.000 (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: 361 Temperature: 1.150000 Total energy: -683.723934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.723934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.923934 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -188.407 Base-Backbone interact. energy: -1.001 local terms energy: -217.141086 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -60.460 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -581.500684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.700684 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -138.622 Base-Backbone interact. energy: 1.277 local terms energy: -164.304982 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -23.790 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: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -459.031306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.031306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.631306 (E_RNA) where: Base-Base interactions energy: -218.840 where: short stacking energy: -105.797 Base-Backbone interact. energy: 2.235 local terms energy: -183.026385 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -21.582 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -449.739891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.739891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.739891 (E_RNA) where: Base-Base interactions energy: -232.733 where: short stacking energy: -119.717 Base-Backbone interact. energy: -1.261 local terms energy: -152.745676 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -424.878177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.878177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.078177 (E_RNA) where: Base-Base interactions energy: -222.495 where: short stacking energy: -103.239 Base-Backbone interact. energy: -1.047 local terms energy: -136.536965 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -7.897 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: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -853.112015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.112015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.312015 (E_RNA) where: Base-Base interactions energy: -520.194 where: short stacking energy: -236.664 Base-Backbone interact. energy: -0.333 local terms energy: -267.784833 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -77.151 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -827.221836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.221836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.421836 (E_RNA) where: Base-Base interactions energy: -513.698 where: short stacking energy: -209.638 Base-Backbone interact. energy: -2.275 local terms energy: -246.448840 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -65.829 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -821.594919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.594919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.794919 (E_RNA) where: Base-Base interactions energy: -514.651 where: short stacking energy: -225.374 Base-Backbone interact. energy: -1.260 local terms energy: -240.883243 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -68.463 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -749.117614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.117614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.117614 (E_RNA) where: Base-Base interactions energy: -493.360 where: short stacking energy: -204.453 Base-Backbone interact. energy: -1.247 local terms energy: -218.510296 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -63.556 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -734.913554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.913554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.913554 (E_RNA) where: Base-Base interactions energy: -447.307 where: short stacking energy: -177.896 Base-Backbone interact. energy: -0.420 local terms energy: -224.186446 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: -63.000 (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: 362 Temperature: 1.150000 Total energy: -680.333920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.333920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.533920 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -174.779 Base-Backbone interact. energy: -1.397 local terms energy: -220.708510 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -58.255 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -579.801354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.801354 (E_RNA) where: Base-Base interactions energy: -320.281 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.276 local terms energy: -196.243912 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: -63.000 (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: 362 Temperature: 1.250000 Total energy: -477.036221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.236221 (E_RNA) where: Base-Base interactions energy: -231.738 where: short stacking energy: -106.001 Base-Backbone interact. energy: 0.945 local terms energy: -181.443393 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -12.013 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -460.203849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.203849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.403849 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -103.911 Base-Backbone interact. energy: -1.226 local terms energy: -156.861930 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -14.018 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -382.455016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.455016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.455016 (E_RNA) where: Base-Base interactions energy: -177.982 where: short stacking energy: -74.398 Base-Backbone interact. energy: -0.925 local terms energy: -149.548756 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -2.559 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: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -854.287596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.287596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.487596 (E_RNA) where: Base-Base interactions energy: -528.548 where: short stacking energy: -233.191 Base-Backbone interact. energy: -0.044 local terms energy: -260.894946 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -70.478 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -820.401627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.401627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.401627 (E_RNA) where: Base-Base interactions energy: -513.484 where: short stacking energy: -227.268 Base-Backbone interact. energy: -0.138 local terms energy: -243.779374 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -66.147 Dist. restrs. and SS energy: -63.000 (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: 363 Temperature: 1.000000 Total energy: -785.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.602917 (E_RNA) where: Base-Base interactions energy: -486.192 where: short stacking energy: -199.085 Base-Backbone interact. energy: -0.680 local terms energy: -233.731097 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -59.600 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: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -736.078654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.078654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.078654 (E_RNA) where: Base-Base interactions energy: -468.467 where: short stacking energy: -207.936 Base-Backbone interact. energy: 0.693 local terms energy: -232.304941 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -64.474 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: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -740.587187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.587187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.787187 (E_RNA) where: Base-Base interactions energy: -465.367 where: short stacking energy: -192.983 Base-Backbone interact. energy: -1.279 local terms energy: -209.140257 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -58.495 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: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -684.229640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.229640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.429640 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -191.169 Base-Backbone interact. energy: -0.697 local terms energy: -222.317020 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -59.071 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: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -602.869193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.069193 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -143.001 Base-Backbone interact. energy: 0.408 local terms energy: -185.097092 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -25.707 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -438.967454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.967454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.567454 (E_RNA) where: Base-Base interactions energy: -208.247 where: short stacking energy: -103.993 Base-Backbone interact. energy: -0.824 local terms energy: -170.495517 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -20.725 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -438.800619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.800619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.000619 (E_RNA) where: Base-Base interactions energy: -229.002 where: short stacking energy: -117.986 Base-Backbone interact. energy: 0.478 local terms energy: -145.476409 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -23.784 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -407.870102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.870102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.070102 (E_RNA) where: Base-Base interactions energy: -201.146 where: short stacking energy: -88.711 Base-Backbone interact. energy: -1.552 local terms energy: -140.371430 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -18.242 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -840.342239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.342239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.542239 (E_RNA) where: Base-Base interactions energy: -517.748 where: short stacking energy: -241.076 Base-Backbone interact. energy: -0.887 local terms energy: -256.907177 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -74.515 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -830.257225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.257225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.257225 (E_RNA) where: Base-Base interactions energy: -505.702 where: short stacking energy: -227.423 Base-Backbone interact. energy: -0.124 local terms energy: -261.431890 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -68.721 Dist. restrs. and SS energy: -63.000 (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: 364 Temperature: 1.000000 Total energy: -766.582193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.582193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.782193 (E_RNA) where: Base-Base interactions energy: -476.717 where: short stacking energy: -202.580 Base-Backbone interact. energy: -0.405 local terms energy: -251.661009 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -69.170 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -758.534699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.534699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.734699 (E_RNA) where: Base-Base interactions energy: -479.522 where: short stacking energy: -201.135 Base-Backbone interact. energy: -0.488 local terms energy: -213.724860 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -56.954 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -696.872644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.872644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.072644 (E_RNA) where: Base-Base interactions energy: -408.187 where: short stacking energy: -178.938 Base-Backbone interact. energy: 1.116 local terms energy: -225.001978 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -47.573 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -721.938067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.938067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.138067 (E_RNA) where: Base-Base interactions energy: -449.925 where: short stacking energy: -191.045 Base-Backbone interact. energy: -1.444 local terms energy: -205.768936 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -57.825 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: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -601.902570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.702570 (E_RNA) where: Base-Base interactions energy: -350.548 where: short stacking energy: -136.536 Base-Backbone interact. energy: 1.307 local terms energy: -191.461545 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: -61.200 (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: 364 Temperature: 1.250000 Total energy: -460.911607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.911607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.111607 (E_RNA) where: Base-Base interactions energy: -218.653 where: short stacking energy: -108.040 Base-Backbone interact. energy: 1.657 local terms energy: -179.115945 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -17.947 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -420.874062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.874062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.874062 (E_RNA) where: Base-Base interactions energy: -205.639 where: short stacking energy: -86.686 Base-Backbone interact. energy: -1.022 local terms energy: -151.213934 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: -63.000 (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: 364 Temperature: 1.350000 Total energy: -438.391367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.391367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.991367 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -90.981 Base-Backbone interact. energy: -1.439 local terms energy: -161.160319 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -19.940 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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -854.804967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.804967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.804967 (E_RNA) where: Base-Base interactions energy: -525.477 where: short stacking energy: -237.576 Base-Backbone interact. energy: -0.191 local terms energy: -266.136954 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: -63.000 (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: 365 Temperature: 0.950000 Total energy: -787.083662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.083662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.083662 (E_RNA) where: Base-Base interactions energy: -499.822 where: short stacking energy: -215.064 Base-Backbone interact. energy: -0.390 local terms energy: -250.871067 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -69.579 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -797.769708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.769708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.969708 (E_RNA) where: Base-Base interactions energy: -471.626 where: short stacking energy: -210.024 Base-Backbone interact. energy: 0.591 local terms energy: -261.935156 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -73.887 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -768.613471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.613471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.413471 (E_RNA) where: Base-Base interactions energy: -482.167 where: short stacking energy: -200.379 Base-Backbone interact. energy: 2.091 local terms energy: -227.337644 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -61.067 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -680.190596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.190596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.190596 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -174.617 Base-Backbone interact. energy: 1.472 local terms energy: -215.070124 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: -63.000 (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: 365 Temperature: 1.150000 Total energy: -647.155722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.155722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155722 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -153.782 Base-Backbone interact. energy: -1.212 local terms energy: -204.117141 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: -63.000 (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: 365 Temperature: 1.200000 Total energy: -582.502697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.502697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702697 (E_RNA) where: Base-Base interactions energy: -326.420 where: short stacking energy: -137.217 Base-Backbone interact. energy: -0.839 local terms energy: -190.443656 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -36.219 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -483.173852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.173852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.373852 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -111.361 Base-Backbone interact. energy: 0.563 local terms energy: -159.891840 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -19.471 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -473.941169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.941169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.741169 (E_RNA) where: Base-Base interactions energy: -249.520 where: short stacking energy: -107.890 Base-Backbone interact. energy: -1.081 local terms energy: -162.139613 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: -61.200 (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: 365 Temperature: 1.350000 Total energy: -434.717712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.717712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.317712 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -104.658 Base-Backbone interact. energy: -0.649 local terms energy: -145.298855 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -14.079 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -827.018154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.018154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.218154 (E_RNA) where: Base-Base interactions energy: -501.236 where: short stacking energy: -230.309 Base-Backbone interact. energy: -0.579 local terms energy: -260.403282 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -75.132 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -778.079125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.079125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.079125 (E_RNA) where: Base-Base interactions energy: -495.480 where: short stacking energy: -219.194 Base-Backbone interact. energy: -0.018 local terms energy: -246.581080 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -64.210 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: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -804.829834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.829834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.029834 (E_RNA) where: Base-Base interactions energy: -493.888 where: short stacking energy: -212.460 Base-Backbone interact. energy: 0.078 local terms energy: -246.219624 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -68.604 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: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -763.487390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.487390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.687390 (E_RNA) where: Base-Base interactions energy: -468.394 where: short stacking energy: -198.454 Base-Backbone interact. energy: -3.406 local terms energy: -226.887251 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -58.795 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -699.721119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.721119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.921119 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -182.694 Base-Backbone interact. energy: -0.835 local terms energy: -205.961923 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -50.130 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: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -636.367562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.367562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.567562 (E_RNA) where: Base-Base interactions energy: -361.904 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.441 local terms energy: -209.222265 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -48.909 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: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -578.783522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.983522 (E_RNA) where: Base-Base interactions energy: -317.157 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.588 local terms energy: -196.237970 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -34.652 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -455.234532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.234532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.034532 (E_RNA) where: Base-Base interactions energy: -226.481 where: short stacking energy: -110.700 Base-Backbone interact. energy: -0.378 local terms energy: -167.175695 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -449.241867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.241867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.041867 (E_RNA) where: Base-Base interactions energy: -231.475 where: short stacking energy: -109.173 Base-Backbone interact. energy: -1.052 local terms energy: -155.514617 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: -61.200 (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: 366 Temperature: 1.350000 Total energy: -415.751900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.751900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.551900 (E_RNA) where: Base-Base interactions energy: -210.461 where: short stacking energy: -97.167 Base-Backbone interact. energy: 4.273 local terms energy: -148.364156 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: -61.200 (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: 367 Temperature: 0.900000 Total energy: -836.941177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.941177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.141177 (E_RNA) where: Base-Base interactions energy: -516.585 where: short stacking energy: -231.573 Base-Backbone interact. energy: 0.454 local terms energy: -256.010710 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -69.445 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -823.198978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.198978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.398978 (E_RNA) where: Base-Base interactions energy: -506.313 where: short stacking energy: -220.842 Base-Backbone interact. energy: -0.397 local terms energy: -251.689037 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -63.334 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -760.764559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.764559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.764559 (E_RNA) where: Base-Base interactions energy: -487.870 where: short stacking energy: -211.567 Base-Backbone interact. energy: -0.273 local terms energy: -236.621529 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -65.690 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -759.425465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.425465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.625465 (E_RNA) where: Base-Base interactions energy: -482.312 where: short stacking energy: -194.019 Base-Backbone interact. energy: -1.332 local terms energy: -210.981895 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -54.884 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -731.357200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.357200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.557200 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -194.643 Base-Backbone interact. energy: -0.170 local terms energy: -233.794361 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -62.642 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -631.288204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.288204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.088204 (E_RNA) where: Base-Base interactions energy: -359.292 where: short stacking energy: -159.268 Base-Backbone interact. energy: 0.238 local terms energy: -211.033859 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: -61.200 (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: 367 Temperature: 1.200000 Total energy: -590.890751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.890751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.090751 (E_RNA) where: Base-Base interactions energy: -341.009 where: short stacking energy: -143.436 Base-Backbone interact. energy: -1.653 local terms energy: -183.429213 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -31.553 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -463.434215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.434215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.434215 (E_RNA) where: Base-Base interactions energy: -242.472 where: short stacking energy: -110.704 Base-Backbone interact. energy: -1.111 local terms energy: -156.851256 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: -63.000 (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: 367 Temperature: 1.300000 Total energy: -452.291454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.291454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.291454 (E_RNA) where: Base-Base interactions energy: -227.832 where: short stacking energy: -100.045 Base-Backbone interact. energy: -0.152 local terms energy: -161.306899 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: -63.000 (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: 367 Temperature: 1.350000 Total energy: -453.817113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.817113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.017113 (E_RNA) where: Base-Base interactions energy: -227.862 where: short stacking energy: -100.935 Base-Backbone interact. energy: -1.272 local terms energy: -159.882846 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -13.909 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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -835.429052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.429052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.629052 (E_RNA) where: Base-Base interactions energy: -509.429 where: short stacking energy: -221.099 Base-Backbone interact. energy: -1.842 local terms energy: -259.357884 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -68.628 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -824.609100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.609100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.809100 (E_RNA) where: Base-Base interactions energy: -501.055 where: short stacking energy: -229.101 Base-Backbone interact. energy: -0.438 local terms energy: -258.316854 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -77.135 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -793.763181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.763181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.563181 (E_RNA) where: Base-Base interactions energy: -512.868 where: short stacking energy: -230.414 Base-Backbone interact. energy: -1.437 local terms energy: -245.258152 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -74.656 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: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -748.769247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.769247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.969247 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -192.086 Base-Backbone interact. energy: -0.501 local terms energy: -231.194439 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -57.071 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -644.633445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.633445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.833445 (E_RNA) where: Base-Base interactions energy: -367.334 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.975 local terms energy: -211.523746 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -41.700 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -679.621898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.621898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.621898 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.512 local terms energy: -214.557792 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -63.000 (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: 368 Temperature: 1.200000 Total energy: -566.557845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357845 (E_RNA) where: Base-Base interactions energy: -336.716 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.371 local terms energy: -168.270410 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: -61.200 (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: 368 Temperature: 1.250000 Total energy: -514.021551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.021551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.221551 (E_RNA) where: Base-Base interactions energy: -276.151 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.475 local terms energy: -172.595903 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -26.108 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -463.166434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.166434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.366434 (E_RNA) where: Base-Base interactions energy: -237.146 where: short stacking energy: -90.984 Base-Backbone interact. energy: 2.856 local terms energy: -164.076488 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -9.108 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -417.816411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.816411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.216411 (E_RNA) where: Base-Base interactions energy: -198.817 where: short stacking energy: -88.289 Base-Backbone interact. energy: -0.897 local terms energy: -160.502688 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -10.150 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: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -835.927479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.927479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.127479 (E_RNA) where: Base-Base interactions energy: -523.911 where: short stacking energy: -225.677 Base-Backbone interact. energy: -0.620 local terms energy: -246.595970 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -67.388 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -812.149094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.149094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.349094 (E_RNA) where: Base-Base interactions energy: -508.521 where: short stacking energy: -209.421 Base-Backbone interact. energy: -0.082 local terms energy: -238.746582 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -63.157 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -785.283281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.283281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.083281 (E_RNA) where: Base-Base interactions energy: -499.270 where: short stacking energy: -220.313 Base-Backbone interact. energy: -0.502 local terms energy: -251.311374 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -73.334 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: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -783.784841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.784841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.984841 (E_RNA) where: Base-Base interactions energy: -488.312 where: short stacking energy: -211.684 Base-Backbone interact. energy: -0.133 local terms energy: -230.540380 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -65.681 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -610.371741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.371741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371741 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -147.424 Base-Backbone interact. energy: 1.844 local terms energy: -188.197363 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: -63.000 (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: 369 Temperature: 1.150000 Total energy: -659.999483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.999483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799483 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.423 local terms energy: -198.466946 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: -61.200 (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: 369 Temperature: 1.200000 Total energy: -584.412857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.612857 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.296 local terms energy: -184.408886 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -28.853 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -485.326813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.326813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.526813 (E_RNA) where: Base-Base interactions energy: -236.763 where: short stacking energy: -110.679 Base-Backbone interact. energy: 0.188 local terms energy: -183.952579 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -20.157 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: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -489.813812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.813812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.013812 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -102.301 Base-Backbone interact. energy: -1.682 local terms energy: -174.807328 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -15.750 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -463.885984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.885984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.885984 (E_RNA) where: Base-Base interactions energy: -232.817 where: short stacking energy: -97.874 Base-Backbone interact. energy: -1.476 local terms energy: -166.593072 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: -63.000 (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: 370 Temperature: 0.900000 Total energy: -835.584689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.584689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.784689 (E_RNA) where: Base-Base interactions energy: -517.818 where: short stacking energy: -219.026 Base-Backbone interact. energy: -1.481 local terms energy: -251.485764 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -71.417 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -812.203532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.203532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.403532 (E_RNA) where: Base-Base interactions energy: -503.655 where: short stacking energy: -211.531 Base-Backbone interact. energy: -0.322 local terms energy: -243.425836 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -70.017 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -776.280276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.280276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.480276 (E_RNA) where: Base-Base interactions energy: -494.768 where: short stacking energy: -197.537 Base-Backbone interact. energy: -0.397 local terms energy: -216.315092 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -58.182 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: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -765.735432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.735432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.735432 (E_RNA) where: Base-Base interactions energy: -483.735 where: short stacking energy: -218.042 Base-Backbone interact. energy: 1.545 local terms energy: -247.546018 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -67.421 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -697.336041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.336041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.336041 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.343 local terms energy: -224.169187 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: -63.000 (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: 370 Temperature: 1.150000 Total energy: -627.120953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.120953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120953 (E_RNA) where: Base-Base interactions energy: -361.505 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.073 local terms energy: -202.543338 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: -63.000 (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: 370 Temperature: 1.200000 Total energy: -572.512451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.512451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.712451 (E_RNA) where: Base-Base interactions energy: -321.647 where: short stacking energy: -132.885 Base-Backbone interact. energy: -1.126 local terms energy: -184.939468 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -33.199 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -458.954236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.954236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.954236 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -101.093 Base-Backbone interact. energy: 2.540 local terms energy: -171.704657 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: -63.000 (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: -481.151844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.951844 (E_RNA) where: Base-Base interactions energy: -258.592 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.182 local terms energy: -161.177620 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: -61.200 (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: 370 Temperature: 1.350000 Total energy: -458.327914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.327914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.327914 (E_RNA) where: Base-Base interactions energy: -237.258 where: short stacking energy: -111.678 Base-Backbone interact. energy: 0.207 local terms energy: -158.276860 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: -63.000 (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: 371 Temperature: 0.900000 Total energy: -856.906967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.906967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.106967 (E_RNA) where: Base-Base interactions energy: -513.610 where: short stacking energy: -235.644 Base-Backbone interact. energy: -0.845 local terms energy: -277.652347 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -73.949 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -819.189990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.189990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.389990 (E_RNA) where: Base-Base interactions energy: -509.218 where: short stacking energy: -209.741 Base-Backbone interact. energy: -0.094 local terms energy: -245.078640 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -64.935 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: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -798.956209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.956209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.156209 (E_RNA) where: Base-Base interactions energy: -499.813 where: short stacking energy: -205.327 Base-Backbone interact. energy: -1.448 local terms energy: -232.894581 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -62.957 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -776.929170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.929170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.929170 (E_RNA) where: Base-Base interactions energy: -498.749 where: short stacking energy: -230.377 Base-Backbone interact. energy: -1.119 local terms energy: -241.060860 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -68.333 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -674.793718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.793718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.793718 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.430 local terms energy: -212.782429 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: -63.000 (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: 371 Temperature: 1.150000 Total energy: -601.341979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.341979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.341979 (E_RNA) where: Base-Base interactions energy: -330.500 where: short stacking energy: -134.400 Base-Backbone interact. energy: -1.276 local terms energy: -206.566023 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: -63.000 (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: 371 Temperature: 1.200000 Total energy: -612.020587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.020587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820587 (E_RNA) where: Base-Base interactions energy: -359.833 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.331 local terms energy: -190.657352 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: -61.200 (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: 371 Temperature: 1.250000 Total energy: -481.845606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.845606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.045606 (E_RNA) where: Base-Base interactions energy: -249.077 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.810 local terms energy: -167.159365 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -18.825 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: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -469.202496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.202496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.002496 (E_RNA) where: Base-Base interactions energy: -227.296 where: short stacking energy: -103.672 Base-Backbone interact. energy: -1.082 local terms energy: -179.624872 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: -61.200 (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: 371 Temperature: 1.350000 Total energy: -430.374848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.374848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.574848 (E_RNA) where: Base-Base interactions energy: -210.410 where: short stacking energy: -98.220 Base-Backbone interact. energy: 2.326 local terms energy: -157.491163 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -10.934 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -840.793261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.793261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.993261 (E_RNA) where: Base-Base interactions energy: -526.116 where: short stacking energy: -241.774 Base-Backbone interact. energy: -0.423 local terms energy: -249.454610 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -70.000 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: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -813.354883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.354883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.554883 (E_RNA) where: Base-Base interactions energy: -495.708 where: short stacking energy: -217.384 Base-Backbone interact. energy: -1.980 local terms energy: -250.867222 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -68.728 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -785.372244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.372244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.572244 (E_RNA) where: Base-Base interactions energy: -481.728 where: short stacking energy: -185.408 Base-Backbone interact. energy: 0.326 local terms energy: -239.170291 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -61.979 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -758.004822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.004822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.804822 (E_RNA) where: Base-Base interactions energy: -479.707 where: short stacking energy: -218.853 Base-Backbone interact. energy: 0.410 local terms energy: -244.507421 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -70.964 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -729.621629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.621629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.421629 (E_RNA) where: Base-Base interactions energy: -456.569 where: short stacking energy: -189.039 Base-Backbone interact. energy: -0.866 local terms energy: -210.986854 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: -61.200 (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: 372 Temperature: 1.150000 Total energy: -604.261226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.261226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.461226 (E_RNA) where: Base-Base interactions energy: -325.581 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.252 local terms energy: -213.627638 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -37.898 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -573.900587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.900587 (E_RNA) where: Base-Base interactions energy: -321.277 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.665 local terms energy: -188.958843 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -462.809212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.809212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.409212 (E_RNA) where: Base-Base interactions energy: -225.186 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.736 local terms energy: -177.486994 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -21.652 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -471.673817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.673817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.873817 (E_RNA) where: Base-Base interactions energy: -251.324 where: short stacking energy: -118.314 Base-Backbone interact. energy: 0.239 local terms energy: -155.789500 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -12.872 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -429.930520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.930520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130520 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -95.695 Base-Backbone interact. energy: -0.653 local terms energy: -155.704280 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -11.324 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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -849.201779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.201779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.401779 (E_RNA) where: Base-Base interactions energy: -535.517 where: short stacking energy: -226.996 Base-Backbone interact. energy: -0.484 local terms energy: -248.400908 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -72.636 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -815.172735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.172735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.172735 (E_RNA) where: Base-Base interactions energy: -502.279 where: short stacking energy: -217.755 Base-Backbone interact. energy: -0.669 local terms energy: -249.224572 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -68.084 Dist. restrs. and SS energy: -63.000 (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: 373 Temperature: 1.000000 Total energy: -785.886270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.886270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.886270 (E_RNA) where: Base-Base interactions energy: -483.275 where: short stacking energy: -205.832 Base-Backbone interact. energy: -0.793 local terms energy: -238.817901 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -778.259361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.259361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.459361 (E_RNA) where: Base-Base interactions energy: -469.870 where: short stacking energy: -211.366 Base-Backbone interact. energy: -1.377 local terms energy: -242.212384 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -68.864 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -704.023813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.023813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.023813 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -197.049 Base-Backbone interact. energy: -0.037 local terms energy: -235.191856 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -59.302 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -629.482897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.482897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482897 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -157.042 Base-Backbone interact. energy: -1.084 local terms energy: -205.380473 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: -63.000 (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: 373 Temperature: 1.200000 Total energy: -554.461139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.661139 (E_RNA) where: Base-Base interactions energy: -305.503 where: short stacking energy: -124.235 Base-Backbone interact. energy: -1.089 local terms energy: -183.068657 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -20.459 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -504.859584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.859584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.859584 (E_RNA) where: Base-Base interactions energy: -245.773 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.503 local terms energy: -195.583402 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: -63.000 (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: 373 Temperature: 1.300000 Total energy: -452.133698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.133698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.933698 (E_RNA) where: Base-Base interactions energy: -260.522 where: short stacking energy: -119.434 Base-Backbone interact. energy: 3.430 local terms energy: -133.841186 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: -61.200 (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: 373 Temperature: 1.350000 Total energy: -447.554188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.554188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.354188 (E_RNA) where: Base-Base interactions energy: -257.929 where: short stacking energy: -101.447 Base-Backbone interact. energy: -2.094 local terms energy: -126.331191 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: -61.200 (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: 374 Temperature: 0.900000 Total energy: -838.401978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.401978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.401978 (E_RNA) where: Base-Base interactions energy: -522.895 where: short stacking energy: -236.012 Base-Backbone interact. energy: -0.149 local terms energy: -252.357285 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: -63.000 (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: 374 Temperature: 0.950000 Total energy: -812.383310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.383310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.583310 (E_RNA) where: Base-Base interactions energy: -483.252 where: short stacking energy: -213.598 Base-Backbone interact. energy: -0.436 local terms energy: -263.895543 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -70.880 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: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -761.971475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.971475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.171475 (E_RNA) where: Base-Base interactions energy: -456.301 where: short stacking energy: -207.662 Base-Backbone interact. energy: -0.433 local terms energy: -240.437262 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -63.848 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: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -768.277782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.277782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.477782 (E_RNA) where: Base-Base interactions energy: -472.528 where: short stacking energy: -209.483 Base-Backbone interact. energy: 0.124 local terms energy: -231.073421 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -67.971 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -698.647918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.647918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.647918 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -194.207 Base-Backbone interact. energy: -0.934 local terms energy: -225.211069 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -61.158 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -657.680593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.680593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680593 (E_RNA) where: Base-Base interactions energy: -386.180 where: short stacking energy: -165.313 Base-Backbone interact. energy: -1.217 local terms energy: -207.283259 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: -63.000 (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: 374 Temperature: 1.200000 Total energy: -525.129484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.129484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.329484 (E_RNA) where: Base-Base interactions energy: -279.018 where: short stacking energy: -133.755 Base-Backbone interact. energy: -1.010 local terms energy: -180.301839 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -25.628 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -551.669127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.669127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.669127 (E_RNA) where: Base-Base interactions energy: -307.118 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.319 local terms energy: -181.231905 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: -63.000 (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: 374 Temperature: 1.300000 Total energy: -476.985876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.985876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.985876 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -92.707 Base-Backbone interact. energy: -0.889 local terms energy: -161.583338 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: -63.000 (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: 374 Temperature: 1.350000 Total energy: -459.418052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.418052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.618052 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -102.057 Base-Backbone interact. energy: -0.785 local terms energy: -163.933762 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -22.194 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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -818.478320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.478320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.678320 (E_RNA) where: Base-Base interactions energy: -506.381 where: short stacking energy: -233.515 Base-Backbone interact. energy: -0.946 local terms energy: -246.351638 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -65.272 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: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -814.304959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.304959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.304959 (E_RNA) where: Base-Base interactions energy: -517.313 where: short stacking energy: -210.209 Base-Backbone interact. energy: -0.978 local terms energy: -233.014374 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: -63.000 (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: 375 Temperature: 1.000000 Total energy: -813.310586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.310586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.310586 (E_RNA) where: Base-Base interactions energy: -498.159 where: short stacking energy: -221.975 Base-Backbone interact. energy: 0.010 local terms energy: -252.161177 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -71.414 Dist. restrs. and SS energy: -63.000 (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: 375 Temperature: 1.050000 Total energy: -769.780224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.780224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.580224 (E_RNA) where: Base-Base interactions energy: -454.790 where: short stacking energy: -184.327 Base-Backbone interact. energy: -2.780 local terms energy: -251.010665 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: -61.200 (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: 375 Temperature: 1.100000 Total energy: -709.074575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.074575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.074575 (E_RNA) where: Base-Base interactions energy: -452.810 where: short stacking energy: -205.999 Base-Backbone interact. energy: -0.434 local terms energy: -219.830643 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -62.077 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: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -683.391154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.391154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.591154 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -183.784 Base-Backbone interact. energy: -0.299 local terms energy: -204.266194 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -50.366 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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -490.118706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.118706 (E_RNA) where: Base-Base interactions energy: -250.315 where: short stacking energy: -102.486 Base-Backbone interact. energy: 0.990 local terms energy: -177.794203 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: -63.000 (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: 375 Temperature: 1.250000 Total energy: -576.555950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.555950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.555950 (E_RNA) where: Base-Base interactions energy: -331.404 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.268 local terms energy: -181.884483 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: -63.000 (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: 375 Temperature: 1.300000 Total energy: -444.749671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.749671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.949671 (E_RNA) where: Base-Base interactions energy: -224.074 where: short stacking energy: -110.003 Base-Backbone interact. energy: 0.318 local terms energy: -156.192912 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -15.441 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -440.790705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.790705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.790705 (E_RNA) where: Base-Base interactions energy: -242.960 where: short stacking energy: -102.633 Base-Backbone interact. energy: 0.439 local terms energy: -135.269442 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -833.109414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.109414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.109414 (E_RNA) where: Base-Base interactions energy: -515.262 where: short stacking energy: -234.089 Base-Backbone interact. energy: -0.400 local terms energy: -254.446963 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -71.640 Dist. restrs. and SS energy: -63.000 (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: 376 Temperature: 0.950000 Total energy: -820.061059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.061059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.261059 (E_RNA) where: Base-Base interactions energy: -504.236 where: short stacking energy: -232.779 Base-Backbone interact. energy: 0.410 local terms energy: -251.434750 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -76.358 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: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -812.886990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.886990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.086990 (E_RNA) where: Base-Base interactions energy: -492.581 where: short stacking energy: -196.846 Base-Backbone interact. energy: -0.413 local terms energy: -255.092496 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -63.398 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -784.421584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.421584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.621584 (E_RNA) where: Base-Base interactions energy: -477.054 where: short stacking energy: -207.319 Base-Backbone interact. energy: -1.326 local terms energy: -241.241677 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -68.714 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -704.520902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.520902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.520902 (E_RNA) where: Base-Base interactions energy: -448.955 where: short stacking energy: -214.311 Base-Backbone interact. energy: 1.004 local terms energy: -220.569647 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -66.420 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -609.534590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.534590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934590 (E_RNA) where: Base-Base interactions energy: -343.950 where: short stacking energy: -147.117 Base-Backbone interact. energy: 1.773 local terms energy: -209.758352 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -33.651 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -555.524582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.524582 (E_RNA) where: Base-Base interactions energy: -319.165 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.572 local terms energy: -172.787433 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -463.700363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.700363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.700363 (E_RNA) where: Base-Base interactions energy: -233.853 where: short stacking energy: -97.035 Base-Backbone interact. energy: -1.573 local terms energy: -165.273775 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: -63.000 (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: 376 Temperature: 1.300000 Total energy: -440.686665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.686665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.486665 (E_RNA) where: Base-Base interactions energy: -208.077 where: short stacking energy: -89.922 Base-Backbone interact. energy: -2.199 local terms energy: -169.211358 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: -61.200 (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: 376 Temperature: 1.350000 Total energy: -428.458357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.458357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.458357 (E_RNA) where: Base-Base interactions energy: -206.889 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.947 local terms energy: -157.623243 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -841.162125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.162125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.162125 (E_RNA) where: Base-Base interactions energy: -517.500 where: short stacking energy: -230.670 Base-Backbone interact. energy: -0.118 local terms energy: -260.544198 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: -63.000 (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: 377 Temperature: 0.950000 Total energy: -815.985441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.985441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.185441 (E_RNA) where: Base-Base interactions energy: -507.778 where: short stacking energy: -217.071 Base-Backbone interact. energy: -0.287 local terms energy: -243.120188 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -70.915 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: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -796.991377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.991377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.191377 (E_RNA) where: Base-Base interactions energy: -474.949 where: short stacking energy: -193.010 Base-Backbone interact. energy: -0.408 local terms energy: -256.834510 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -64.865 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -776.438261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.438261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.438261 (E_RNA) where: Base-Base interactions energy: -461.361 where: short stacking energy: -203.791 Base-Backbone interact. energy: -0.293 local terms energy: -251.784342 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: -63.000 (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: 377 Temperature: 1.100000 Total energy: -729.955705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.955705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.955705 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -210.266 Base-Backbone interact. energy: -0.559 local terms energy: -249.251534 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -65.107 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: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -630.134139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.134139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.134139 (E_RNA) where: Base-Base interactions energy: -357.035 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.300 local terms energy: -209.799442 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: -63.000 (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: 377 Temperature: 1.200000 Total energy: -573.027607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.227607 (E_RNA) where: Base-Base interactions energy: -310.596 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.887 local terms energy: -196.743844 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -29.335 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -486.670930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.670930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.870930 (E_RNA) where: Base-Base interactions energy: -247.646 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.790 local terms energy: -173.434813 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -30.477 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -463.022412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.022412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.222412 (E_RNA) where: Base-Base interactions energy: -226.271 where: short stacking energy: -103.270 Base-Backbone interact. energy: 0.554 local terms energy: -172.504470 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -15.738 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -443.876413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.876413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.676413 (E_RNA) where: Base-Base interactions energy: -219.498 where: short stacking energy: -100.666 Base-Backbone interact. energy: -1.538 local terms energy: -161.640797 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: -61.200 (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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -848.772846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.772846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.772846 (E_RNA) where: Base-Base interactions energy: -535.053 where: short stacking energy: -240.277 Base-Backbone interact. energy: -1.318 local terms energy: -249.401444 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -72.540 Dist. restrs. and SS energy: -63.000 (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: 378 Temperature: 0.950000 Total energy: -837.594064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.594064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.594064 (E_RNA) where: Base-Base interactions energy: -517.437 where: short stacking energy: -227.482 Base-Backbone interact. energy: 0.125 local terms energy: -257.282107 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -70.489 Dist. restrs. and SS energy: -63.000 (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: 378 Temperature: 1.000000 Total energy: -811.407115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.407115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.607115 (E_RNA) where: Base-Base interactions energy: -515.371 where: short stacking energy: -233.273 Base-Backbone interact. energy: -0.481 local terms energy: -230.755629 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -68.723 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: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -764.860187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.860187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.060187 (E_RNA) where: Base-Base interactions energy: -473.730 where: short stacking energy: -206.983 Base-Backbone interact. energy: -0.900 local terms energy: -225.429965 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -58.569 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -695.860409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.860409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.860409 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -189.300 Base-Backbone interact. energy: -1.299 local terms energy: -229.123135 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -61.866 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -614.738127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.738127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938127 (E_RNA) where: Base-Base interactions energy: -338.675 where: short stacking energy: -147.503 Base-Backbone interact. energy: 1.402 local terms energy: -212.665213 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -35.332 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -559.775980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.975980 (E_RNA) where: Base-Base interactions energy: -292.062 where: short stacking energy: -133.250 Base-Backbone interact. energy: 0.523 local terms energy: -203.437137 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -34.970 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -454.989970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.989970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.989970 (E_RNA) where: Base-Base interactions energy: -227.997 where: short stacking energy: -109.181 Base-Backbone interact. energy: -1.440 local terms energy: -162.552466 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: -63.000 (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: 378 Temperature: 1.300000 Total energy: -460.360143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.360143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.160143 (E_RNA) where: Base-Base interactions energy: -234.185 where: short stacking energy: -109.380 Base-Backbone interact. energy: -1.110 local terms energy: -163.864913 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: -61.200 (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: 378 Temperature: 1.350000 Total energy: -425.930131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.930131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.930131 (E_RNA) where: Base-Base interactions energy: -221.965 where: short stacking energy: -97.081 Base-Backbone interact. energy: 0.152 local terms energy: -141.117176 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -831.265529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.265529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.465529 (E_RNA) where: Base-Base interactions energy: -508.412 where: short stacking energy: -227.437 Base-Backbone interact. energy: 1.381 local terms energy: -259.433832 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -74.382 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: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -825.648497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.648497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.848497 (E_RNA) where: Base-Base interactions energy: -510.551 where: short stacking energy: -239.559 Base-Backbone interact. energy: 0.708 local terms energy: -251.005028 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -73.538 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -823.454908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.454908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.654908 (E_RNA) where: Base-Base interactions energy: -494.684 where: short stacking energy: -215.091 Base-Backbone interact. energy: -1.665 local terms energy: -262.306009 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -73.261 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -774.522513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.522513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.722513 (E_RNA) where: Base-Base interactions energy: -460.805 where: short stacking energy: -204.861 Base-Backbone interact. energy: -0.554 local terms energy: -248.363373 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -66.043 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -670.434615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.434615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.234615 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -192.514 Base-Backbone interact. energy: -1.058 local terms energy: -216.956261 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -51.923 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -616.968513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.968513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168513 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -149.845 Base-Backbone interact. energy: 2.543 local terms energy: -199.337960 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -38.375 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -547.879336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.879336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.479336 (E_RNA) where: Base-Base interactions energy: -304.301 where: short stacking energy: -132.916 Base-Backbone interact. energy: 1.026 local terms energy: -185.204961 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -25.692 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -468.702292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.702292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.502292 (E_RNA) where: Base-Base interactions energy: -233.274 where: short stacking energy: -102.105 Base-Backbone interact. energy: -0.693 local terms energy: -173.534929 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -455.899251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.899251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.899251 (E_RNA) where: Base-Base interactions energy: -221.738 where: short stacking energy: -109.706 Base-Backbone interact. energy: 0.301 local terms energy: -171.461846 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: -63.000 (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: 379 Temperature: 1.350000 Total energy: -416.304687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.304687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.504687 (E_RNA) where: Base-Base interactions energy: -200.600 where: short stacking energy: -80.920 Base-Backbone interact. energy: -1.069 local terms energy: -149.836555 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -7.004 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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -832.797519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.797519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.797519 (E_RNA) where: Base-Base interactions energy: -502.827 where: short stacking energy: -223.049 Base-Backbone interact. energy: -1.215 local terms energy: -265.755611 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -816.247239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.247239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.447239 (E_RNA) where: Base-Base interactions energy: -503.475 where: short stacking energy: -224.734 Base-Backbone interact. energy: -2.414 local terms energy: -245.557770 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -66.402 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -811.371531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.371531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.571531 (E_RNA) where: Base-Base interactions energy: -503.145 where: short stacking energy: -216.029 Base-Backbone interact. energy: -1.172 local terms energy: -242.254590 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -69.232 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: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -798.265151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.265151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.465151 (E_RNA) where: Base-Base interactions energy: -492.196 where: short stacking energy: -222.281 Base-Backbone interact. energy: -0.584 local terms energy: -240.684569 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -71.267 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -679.890345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.890345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.890345 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -185.661 Base-Backbone interact. energy: 0.551 local terms energy: -222.004611 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -56.770 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -623.086123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.086123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.286123 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -161.978 Base-Backbone interact. energy: -2.391 local terms energy: -206.154147 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -34.887 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -513.100282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.100282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.300282 (E_RNA) where: Base-Base interactions energy: -264.843 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.708 local terms energy: -182.749596 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -34.990 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -539.373767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.373767 (E_RNA) where: Base-Base interactions energy: -300.855 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.246 local terms energy: -175.272887 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: -63.000 (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: 380 Temperature: 1.300000 Total energy: -434.946316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.946316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.146316 (E_RNA) where: Base-Base interactions energy: -214.933 where: short stacking energy: -101.863 Base-Backbone interact. energy: -1.102 local terms energy: -154.110571 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -16.555 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -456.180322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.180322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.380322 (E_RNA) where: Base-Base interactions energy: -212.758 where: short stacking energy: -106.385 Base-Backbone interact. energy: -0.381 local terms energy: -178.240863 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -14.105 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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -851.715842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.715842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.915842 (E_RNA) where: Base-Base interactions energy: -533.539 where: short stacking energy: -245.994 Base-Backbone interact. energy: -0.586 local terms energy: -252.791554 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -73.639 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: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -795.437947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.437947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.637947 (E_RNA) where: Base-Base interactions energy: -485.041 where: short stacking energy: -201.934 Base-Backbone interact. energy: -1.531 local terms energy: -244.065833 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -59.394 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -805.269965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.269965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.269965 (E_RNA) where: Base-Base interactions energy: -494.252 where: short stacking energy: -217.645 Base-Backbone interact. energy: -2.118 local terms energy: -245.900224 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: -63.000 (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: 381 Temperature: 1.050000 Total energy: -778.512136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.512136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.712136 (E_RNA) where: Base-Base interactions energy: -478.120 where: short stacking energy: -216.549 Base-Backbone interact. energy: 2.775 local terms energy: -238.366752 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -64.495 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -695.913191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.913191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.913191 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.247 local terms energy: -225.633230 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -58.309 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: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -642.464831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.464831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.664831 (E_RNA) where: Base-Base interactions energy: -365.691 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.359 local terms energy: -211.615054 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -49.001 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -504.663289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.663289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.863289 (E_RNA) where: Base-Base interactions energy: -253.795 where: short stacking energy: -113.091 Base-Backbone interact. energy: -0.983 local terms energy: -185.085134 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -18.656 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: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -514.076289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.076289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.276289 (E_RNA) where: Base-Base interactions energy: -276.374 where: short stacking energy: -117.549 Base-Backbone interact. energy: -0.411 local terms energy: -172.491184 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -29.058 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -462.843929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.843929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.043929 (E_RNA) where: Base-Base interactions energy: -222.320 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.400 local terms energy: -175.323361 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -16.407 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -436.187810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.387810 (E_RNA) where: Base-Base interactions energy: -213.003 where: short stacking energy: -76.591 Base-Backbone interact. energy: -1.574 local terms energy: -156.810702 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -12.669 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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -832.285028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.285028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.285028 (E_RNA) where: Base-Base interactions energy: -522.225 where: short stacking energy: -226.740 Base-Backbone interact. energy: -0.426 local terms energy: -246.634092 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: -63.000 (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: 382 Temperature: 0.950000 Total energy: -824.814402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.814402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.014402 (E_RNA) where: Base-Base interactions energy: -499.352 where: short stacking energy: -229.016 Base-Backbone interact. energy: 0.061 local terms energy: -260.723536 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -71.913 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -803.586346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.586346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.586346 (E_RNA) where: Base-Base interactions energy: -493.065 where: short stacking energy: -207.345 Base-Backbone interact. energy: 0.240 local terms energy: -247.761391 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -64.306 Dist. restrs. and SS energy: -63.000 (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: 382 Temperature: 1.050000 Total energy: -752.818279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.818279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.018279 (E_RNA) where: Base-Base interactions energy: -452.061 where: short stacking energy: -215.163 Base-Backbone interact. energy: -0.599 local terms energy: -235.357603 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -58.482 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -742.367915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.367915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.367915 (E_RNA) where: Base-Base interactions energy: -493.587 where: short stacking energy: -198.424 Base-Backbone interact. energy: -0.569 local terms energy: -212.211703 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -56.934 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: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -646.647475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.647475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847475 (E_RNA) where: Base-Base interactions energy: -389.423 where: short stacking energy: -180.367 Base-Backbone interact. energy: 1.281 local terms energy: -193.705273 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -42.978 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -512.597386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.597386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.597386 (E_RNA) where: Base-Base interactions energy: -263.929 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.087 local terms energy: -185.581045 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: -63.000 (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: 382 Temperature: 1.250000 Total energy: -460.838899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.838899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.038899 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -106.285 Base-Backbone interact. energy: -1.232 local terms energy: -172.729705 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -12.325 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -461.604783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.604783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.804783 (E_RNA) where: Base-Base interactions energy: -228.392 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.626 local terms energy: -167.787036 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -19.934 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -449.701576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.701576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.501576 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -103.697 Base-Backbone interact. energy: 3.246 local terms energy: -151.483122 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: -61.200 (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: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -828.578784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.578784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.778784 (E_RNA) where: Base-Base interactions energy: -500.893 where: short stacking energy: -217.654 Base-Backbone interact. energy: -0.310 local terms energy: -262.575510 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -61.236 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -838.973459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.973459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.173459 (E_RNA) where: Base-Base interactions energy: -521.949 where: short stacking energy: -228.262 Base-Backbone interact. energy: -0.593 local terms energy: -251.631140 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -65.818 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -805.501531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.501531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.701531 (E_RNA) where: Base-Base interactions energy: -504.908 where: short stacking energy: -224.448 Base-Backbone interact. energy: -1.691 local terms energy: -234.102327 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -65.954 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: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -782.635970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.635970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.835970 (E_RNA) where: Base-Base interactions energy: -472.878 where: short stacking energy: -209.650 Base-Backbone interact. energy: -0.018 local terms energy: -244.940589 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -70.953 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -722.627556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.627556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.427556 (E_RNA) where: Base-Base interactions energy: -458.474 where: short stacking energy: -204.229 Base-Backbone interact. energy: -0.118 local terms energy: -229.836060 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -60.726 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -695.122264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.122264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.322264 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -182.885 Base-Backbone interact. energy: -0.319 local terms energy: -223.300680 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -57.620 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -525.557955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.757955 (E_RNA) where: Base-Base interactions energy: -280.246 where: short stacking energy: -125.926 Base-Backbone interact. energy: -0.411 local terms energy: -180.101732 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -30.653 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -469.917072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.917072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.117072 (E_RNA) where: Base-Base interactions energy: -228.693 where: short stacking energy: -99.067 Base-Backbone interact. energy: -2.299 local terms energy: -174.124499 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -13.737 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -436.370855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.370855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.570855 (E_RNA) where: Base-Base interactions energy: -223.130 where: short stacking energy: -90.666 Base-Backbone interact. energy: 0.967 local terms energy: -149.407960 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -5.208 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -471.160522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.160522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.160522 (E_RNA) where: Base-Base interactions energy: -243.697 where: short stacking energy: -100.675 Base-Backbone interact. energy: 0.010 local terms energy: -164.474003 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: -63.000 (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: 384 Temperature: 0.900000 Total energy: -847.302860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.302860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.502860 (E_RNA) where: Base-Base interactions energy: -517.160 where: short stacking energy: -217.380 Base-Backbone interact. energy: -0.960 local terms energy: -264.382828 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -72.302 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -819.667157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.667157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.867157 (E_RNA) where: Base-Base interactions energy: -509.492 where: short stacking energy: -235.065 Base-Backbone interact. energy: -0.151 local terms energy: -245.224319 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -67.929 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -802.181845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.181845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.381845 (E_RNA) where: Base-Base interactions energy: -497.617 where: short stacking energy: -212.975 Base-Backbone interact. energy: -0.241 local terms energy: -239.523352 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -67.367 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: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -779.287322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.287322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.287322 (E_RNA) where: Base-Base interactions energy: -475.721 where: short stacking energy: -211.598 Base-Backbone interact. energy: 1.752 local terms energy: -242.318027 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: -63.000 (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: 384 Temperature: 1.100000 Total energy: -724.141556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.141556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.341556 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -185.779 Base-Backbone interact. energy: -0.070 local terms energy: -224.620608 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -56.480 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -712.013146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.013146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.013146 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -207.528 Base-Backbone interact. energy: 0.643 local terms energy: -221.695634 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -61.507 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -524.395853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.395853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.595853 (E_RNA) where: Base-Base interactions energy: -296.416 where: short stacking energy: -131.793 Base-Backbone interact. energy: 0.333 local terms energy: -163.512601 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -22.821 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -486.028689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.028689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.228689 (E_RNA) where: Base-Base interactions energy: -254.011 where: short stacking energy: -112.638 Base-Backbone interact. energy: -1.084 local terms energy: -166.133999 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -24.712 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -462.697161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.697161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.697161 (E_RNA) where: Base-Base interactions energy: -245.995 where: short stacking energy: -96.843 Base-Backbone interact. energy: -1.224 local terms energy: -152.478578 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -425.393876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.393876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.193876 (E_RNA) where: Base-Base interactions energy: -217.792 where: short stacking energy: -98.267 Base-Backbone interact. energy: -1.240 local terms energy: -145.161384 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: -61.200 (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: 385 Temperature: 0.900000 Total energy: -840.929920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.929920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.929920 (E_RNA) where: Base-Base interactions energy: -512.823 where: short stacking energy: -232.002 Base-Backbone interact. energy: -0.311 local terms energy: -264.795052 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -818.845519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.845519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.845519 (E_RNA) where: Base-Base interactions energy: -499.528 where: short stacking energy: -217.917 Base-Backbone interact. energy: -0.813 local terms energy: -255.504836 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -74.881 Dist. restrs. and SS energy: -63.000 (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: 385 Temperature: 1.000000 Total energy: -787.745801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.745801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.945801 (E_RNA) where: Base-Base interactions energy: -486.293 where: short stacking energy: -212.190 Base-Backbone interact. energy: -0.315 local terms energy: -236.338611 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -65.634 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -792.470591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.470591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.670591 (E_RNA) where: Base-Base interactions energy: -493.584 where: short stacking energy: -207.925 Base-Backbone interact. energy: -0.496 local terms energy: -233.590437 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -62.527 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: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -746.555707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.555707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.555707 (E_RNA) where: Base-Base interactions energy: -454.133 where: short stacking energy: -196.048 Base-Backbone interact. energy: -1.126 local terms energy: -228.296276 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: -63.000 (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: 385 Temperature: 1.150000 Total energy: -675.734642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.734642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.734642 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -194.509 Base-Backbone interact. energy: -1.323 local terms energy: -217.956202 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -53.062 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -539.754431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.754431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.954431 (E_RNA) where: Base-Base interactions energy: -286.757 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.483 local terms energy: -187.713916 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -33.092 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -455.103255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.103255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.903255 (E_RNA) where: Base-Base interactions energy: -221.928 where: short stacking energy: -96.972 Base-Backbone interact. energy: 0.481 local terms energy: -172.456045 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: -61.200 (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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -464.277829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.277829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.477829 (E_RNA) where: Base-Base interactions energy: -228.311 where: short stacking energy: -101.344 Base-Backbone interact. energy: -1.275 local terms energy: -169.891800 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -22.500 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -423.938494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.938494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.938494 (E_RNA) where: Base-Base interactions energy: -214.571 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.646 local terms energy: -145.721323 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: -63.000 (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: 386 Temperature: 0.900000 Total energy: -849.526949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.526949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.726949 (E_RNA) where: Base-Base interactions energy: -525.163 where: short stacking energy: -227.532 Base-Backbone interact. energy: 0.653 local terms energy: -260.216879 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -75.373 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: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -799.856470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.856470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.056470 (E_RNA) where: Base-Base interactions energy: -481.738 where: short stacking energy: -203.488 Base-Backbone interact. energy: -0.559 local terms energy: -252.759154 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -67.342 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -810.723623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.723623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.723623 (E_RNA) where: Base-Base interactions energy: -502.360 where: short stacking energy: -219.452 Base-Backbone interact. energy: -0.255 local terms energy: -245.108643 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: -63.000 (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: 386 Temperature: 1.050000 Total energy: -759.535448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.535448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.535448 (E_RNA) where: Base-Base interactions energy: -457.214 where: short stacking energy: -187.574 Base-Backbone interact. energy: -0.616 local terms energy: -238.705435 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: -63.000 (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: 386 Temperature: 1.100000 Total energy: -692.163859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.163859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.163859 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -180.897 Base-Backbone interact. energy: -1.306 local terms energy: -224.039805 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -55.662 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -695.036741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.036741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.236741 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.625 local terms energy: -206.387816 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -45.460 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -520.675890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.675890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.675890 (E_RNA) where: Base-Base interactions energy: -283.741 where: short stacking energy: -131.818 Base-Backbone interact. energy: 0.310 local terms energy: -174.245019 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: -63.000 (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: 386 Temperature: 1.250000 Total energy: -489.506883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.506883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.506883 (E_RNA) where: Base-Base interactions energy: -250.703 where: short stacking energy: -119.659 Base-Backbone interact. energy: -1.212 local terms energy: -174.591962 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: -63.000 (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: 386 Temperature: 1.300000 Total energy: -464.071241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.071241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.271241 (E_RNA) where: Base-Base interactions energy: -223.988 where: short stacking energy: -106.594 Base-Backbone interact. energy: -0.402 local terms energy: -174.881329 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -22.658 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -432.364829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.364829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.564829 (E_RNA) where: Base-Base interactions energy: -212.561 where: short stacking energy: -100.723 Base-Backbone interact. energy: 0.042 local terms energy: -155.046805 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -13.575 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -853.261033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.261033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.461033 (E_RNA) where: Base-Base interactions energy: -532.033 where: short stacking energy: -238.011 Base-Backbone interact. energy: -0.110 local terms energy: -256.318275 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -76.758 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: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -811.377528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.377528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.577528 (E_RNA) where: Base-Base interactions energy: -496.712 where: short stacking energy: -213.479 Base-Backbone interact. energy: -0.902 local terms energy: -248.963058 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -66.100 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -784.869212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.869212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.869212 (E_RNA) where: Base-Base interactions energy: -499.258 where: short stacking energy: -196.264 Base-Backbone interact. energy: -0.762 local terms energy: -221.849510 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: -63.000 (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: 387 Temperature: 1.050000 Total energy: -744.933244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.933244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.933244 (E_RNA) where: Base-Base interactions energy: -451.766 where: short stacking energy: -189.370 Base-Backbone interact. energy: 0.415 local terms energy: -230.582308 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: -63.000 (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: 387 Temperature: 1.100000 Total energy: -703.832858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.832858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.832858 (E_RNA) where: Base-Base interactions energy: -455.035 where: short stacking energy: -188.875 Base-Backbone interact. energy: -0.564 local terms energy: -212.233180 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -60.296 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -691.073479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.073479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.273479 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -171.147 Base-Backbone interact. energy: 0.003 local terms energy: -217.486482 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -45.720 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -499.871543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.871543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.071543 (E_RNA) where: Base-Base interactions energy: -266.800 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.019 local terms energy: -168.252107 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -25.835 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -512.082089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.082089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.282089 (E_RNA) where: Base-Base interactions energy: -266.652 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.338 local terms energy: -180.292000 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -27.775 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -452.591218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.591218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.591218 (E_RNA) where: Base-Base interactions energy: -224.604 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.456 local terms energy: -164.531347 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -437.189433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.189433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.389433 (E_RNA) where: Base-Base interactions energy: -220.927 where: short stacking energy: -101.228 Base-Backbone interact. energy: 0.395 local terms energy: -151.857249 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -9.589 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -840.074212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.074212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.074212 (E_RNA) where: Base-Base interactions energy: -516.080 where: short stacking energy: -230.921 Base-Backbone interact. energy: -0.202 local terms energy: -260.791813 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: -63.000 (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: 388 Temperature: 0.950000 Total energy: -827.400511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.400511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.600511 (E_RNA) where: Base-Base interactions energy: -512.787 where: short stacking energy: -238.069 Base-Backbone interact. energy: 0.652 local terms energy: -250.465682 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -72.955 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -784.744614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.744614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.944614 (E_RNA) where: Base-Base interactions energy: -487.224 where: short stacking energy: -204.440 Base-Backbone interact. energy: -0.372 local terms energy: -232.348945 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -64.828 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: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -741.766235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.766235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.766235 (E_RNA) where: Base-Base interactions energy: -446.742 where: short stacking energy: -198.112 Base-Backbone interact. energy: -1.482 local terms energy: -230.542455 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: -63.000 (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: 388 Temperature: 1.100000 Total energy: -697.031928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.031928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.231928 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.432 local terms energy: -206.947305 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -49.691 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -700.037189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.037189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.837189 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -201.922 Base-Backbone interact. energy: -0.725 local terms energy: -221.695901 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -64.311 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -519.470844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.470844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.670844 (E_RNA) where: Base-Base interactions energy: -270.329 where: short stacking energy: -134.918 Base-Backbone interact. energy: 0.700 local terms energy: -185.041929 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -34.155 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -483.602675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.602675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.602675 (E_RNA) where: Base-Base interactions energy: -257.013 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.546 local terms energy: -163.043364 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: -63.000 (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: 388 Temperature: 1.300000 Total energy: -466.377644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.377644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.977644 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -112.227 Base-Backbone interact. energy: 1.211 local terms energy: -161.718405 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -20.029 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -420.706055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.706055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.706055 (E_RNA) where: Base-Base interactions energy: -211.234 where: short stacking energy: -85.176 Base-Backbone interact. energy: 0.141 local terms energy: -146.612892 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: -63.000 (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: 389 Temperature: 0.900000 Total energy: -841.496081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.496081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.696081 (E_RNA) where: Base-Base interactions energy: -513.377 where: short stacking energy: -230.774 Base-Backbone interact. energy: -0.608 local terms energy: -262.710675 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -74.297 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -819.474763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.474763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.474763 (E_RNA) where: Base-Base interactions energy: -506.900 where: short stacking energy: -231.099 Base-Backbone interact. energy: 0.966 local terms energy: -250.540880 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: -63.000 (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: 389 Temperature: 1.000000 Total energy: -810.480836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.480836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.680836 (E_RNA) where: Base-Base interactions energy: -500.690 where: short stacking energy: -227.489 Base-Backbone interact. energy: -0.302 local terms energy: -244.688736 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -66.438 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: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -741.374701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.374701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.574701 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -185.583 Base-Backbone interact. energy: 0.477 local terms energy: -237.665338 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -51.355 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: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -679.137129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.137129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.537129 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -182.684 Base-Backbone interact. energy: -0.262 local terms energy: -203.235340 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -52.020 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -664.822564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.822564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.822564 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.717 local terms energy: -213.398027 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -63.181 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -460.757923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.757923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.757923 (E_RNA) where: Base-Base interactions energy: -222.036 where: short stacking energy: -109.623 Base-Backbone interact. energy: -1.105 local terms energy: -174.617409 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: -63.000 (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: 389 Temperature: 1.250000 Total energy: -487.176082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.176082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.976082 (E_RNA) where: Base-Base interactions energy: -242.253 where: short stacking energy: -113.596 Base-Backbone interact. energy: -0.334 local terms energy: -183.389238 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: -61.200 (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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -459.689965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.689965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.889965 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.498 local terms energy: -166.190472 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -24.101 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -430.444808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.444808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.244808 (E_RNA) where: Base-Base interactions energy: -215.960 where: short stacking energy: -91.844 Base-Backbone interact. energy: -1.700 local terms energy: -151.584379 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: -61.200 (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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -857.804046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.804046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.004046 (E_RNA) where: Base-Base interactions energy: -531.729 where: short stacking energy: -238.301 Base-Backbone interact. energy: -2.006 local terms energy: -259.269043 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -81.123 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: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -830.396473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.396473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.596473 (E_RNA) where: Base-Base interactions energy: -523.392 where: short stacking energy: -215.736 Base-Backbone interact. energy: -0.265 local terms energy: -241.939783 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -66.120 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: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -806.257492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.257492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.257492 (E_RNA) where: Base-Base interactions energy: -491.459 where: short stacking energy: -221.860 Base-Backbone interact. energy: -0.069 local terms energy: -251.729471 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -76.041 Dist. restrs. and SS energy: -63.000 (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: 390 Temperature: 1.050000 Total energy: -750.907546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.907546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.107546 (E_RNA) where: Base-Base interactions energy: -466.124 where: short stacking energy: -177.737 Base-Backbone interact. energy: 0.361 local terms energy: -220.344460 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -50.131 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -715.668637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.668637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.668637 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.560 local terms energy: -223.228719 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: -63.000 (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: 390 Temperature: 1.150000 Total energy: -651.980145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.980145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.980145 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -182.193 Base-Backbone interact. energy: -0.438 local terms energy: -194.899722 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -54.873 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -492.268617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.268617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.268617 (E_RNA) where: Base-Base interactions energy: -247.744 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.303 local terms energy: -181.221755 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: -63.000 (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: 390 Temperature: 1.250000 Total energy: -484.497558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.497558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.697558 (E_RNA) where: Base-Base interactions energy: -249.459 where: short stacking energy: -103.989 Base-Backbone interact. energy: -0.584 local terms energy: -169.654512 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -13.545 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -452.262597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.262597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.262597 (E_RNA) where: Base-Base interactions energy: -221.303 where: short stacking energy: -85.234 Base-Backbone interact. energy: -2.391 local terms energy: -165.568642 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: -63.000 (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: 390 Temperature: 1.350000 Total energy: -432.656479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.656479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.456479 (E_RNA) where: Base-Base interactions energy: -223.574 where: short stacking energy: -98.526 Base-Backbone interact. energy: -1.097 local terms energy: -146.785209 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: -61.200 (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: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -847.757617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.757617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.957617 (E_RNA) where: Base-Base interactions energy: -524.629 where: short stacking energy: -224.566 Base-Backbone interact. energy: -0.109 local terms energy: -258.219287 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -70.586 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: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -832.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.088759 (E_RNA) where: Base-Base interactions energy: -511.333 where: short stacking energy: -233.822 Base-Backbone interact. energy: -0.384 local terms energy: -256.371081 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -71.859 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: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -801.244805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.244805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.244805 (E_RNA) where: Base-Base interactions energy: -489.599 where: short stacking energy: -208.126 Base-Backbone interact. energy: 1.699 local terms energy: -250.344949 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: -63.000 (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: 391 Temperature: 1.050000 Total energy: -766.686571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.686571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.886571 (E_RNA) where: Base-Base interactions energy: -462.060 where: short stacking energy: -193.665 Base-Backbone interact. energy: -1.221 local terms energy: -238.606075 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -60.265 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -724.422480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.422480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.622480 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -186.228 Base-Backbone interact. energy: -0.714 local terms energy: -218.651585 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -48.713 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -641.118478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.118478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.118478 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.477 local terms energy: -220.958926 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -54.157 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -500.245990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.245990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.245990 (E_RNA) where: Base-Base interactions energy: -270.998 where: short stacking energy: -132.458 Base-Backbone interact. energy: -1.065 local terms energy: -165.183495 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: -63.000 (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: 391 Temperature: 1.250000 Total energy: -493.772164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.772164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.772164 (E_RNA) where: Base-Base interactions energy: -264.766 where: short stacking energy: -114.517 Base-Backbone interact. energy: 0.963 local terms energy: -166.968403 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -464.977807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.177807 (E_RNA) where: Base-Base interactions energy: -240.931 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.726 local terms energy: -158.521163 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -18.833 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: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -446.549936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.549936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.749936 (E_RNA) where: Base-Base interactions energy: -233.637 where: short stacking energy: -95.499 Base-Backbone interact. energy: 2.728 local terms energy: -150.840232 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -8.212 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -848.791074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.791074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.991074 (E_RNA) where: Base-Base interactions energy: -523.969 where: short stacking energy: -235.095 Base-Backbone interact. energy: -0.197 local terms energy: -259.824598 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -72.092 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -841.329228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.329228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.329228 (E_RNA) where: Base-Base interactions energy: -504.189 where: short stacking energy: -228.052 Base-Backbone interact. energy: -0.247 local terms energy: -273.892641 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -57.614 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -74.127 Dist. restrs. and SS energy: -63.000 (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: 392 Temperature: 1.000000 Total energy: -819.625203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.625203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.825203 (E_RNA) where: Base-Base interactions energy: -488.983 where: short stacking energy: -220.249 Base-Backbone interact. energy: -0.076 local terms energy: -265.766613 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -74.196 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: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -780.444878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.444878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.444878 (E_RNA) where: Base-Base interactions energy: -490.121 where: short stacking energy: -198.434 Base-Backbone interact. energy: -0.509 local terms energy: -226.814325 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: -63.000 (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: 392 Temperature: 1.100000 Total energy: -733.531202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.531202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.731202 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.444 local terms energy: -226.705849 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -53.726 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -624.557327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.557327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557327 (E_RNA) where: Base-Base interactions energy: -368.778 where: short stacking energy: -161.563 Base-Backbone interact. energy: -1.016 local terms energy: -218.763706 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -47.664 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -484.855465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.855465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.055465 (E_RNA) where: Base-Base interactions energy: -247.629 where: short stacking energy: -120.486 Base-Backbone interact. energy: -1.759 local terms energy: -170.667896 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -20.560 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -475.159603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.159603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.359603 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.646 local terms energy: -169.421396 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -26.425 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: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -447.084754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.084754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.884754 (E_RNA) where: Base-Base interactions energy: -238.052 where: short stacking energy: -114.449 Base-Backbone interact. energy: -1.252 local terms energy: -146.580347 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -426.869851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.869851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.069851 (E_RNA) where: Base-Base interactions energy: -208.989 where: short stacking energy: -93.860 Base-Backbone interact. energy: -1.454 local terms energy: -151.626850 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -13.406 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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -832.251817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.251817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.251817 (E_RNA) where: Base-Base interactions energy: -516.722 where: short stacking energy: -210.891 Base-Backbone interact. energy: 0.592 local terms energy: -253.122250 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: -63.000 (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: 393 Temperature: 0.950000 Total energy: -840.366770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.366770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.366770 (E_RNA) where: Base-Base interactions energy: -505.928 where: short stacking energy: -227.006 Base-Backbone interact. energy: -0.079 local terms energy: -271.359119 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -74.746 Dist. restrs. and SS energy: -63.000 (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: 393 Temperature: 1.000000 Total energy: -831.038912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.038912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.238912 (E_RNA) where: Base-Base interactions energy: -501.716 where: short stacking energy: -219.957 Base-Backbone interact. energy: -0.478 local terms energy: -264.045417 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -74.986 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: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -788.999233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.999233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.199233 (E_RNA) where: Base-Base interactions energy: -496.041 where: short stacking energy: -204.515 Base-Backbone interact. energy: 0.225 local terms energy: -228.383384 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -58.741 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -729.080067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.080067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.080067 (E_RNA) where: Base-Base interactions energy: -454.819 where: short stacking energy: -188.577 Base-Backbone interact. energy: -1.853 local terms energy: -209.407994 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: -63.000 (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: 393 Temperature: 1.150000 Total energy: -657.149265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.149265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.949265 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -189.648 Base-Backbone interact. energy: -0.256 local terms energy: -228.096956 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -54.347 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: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -489.905738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.905738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.705738 (E_RNA) where: Base-Base interactions energy: -254.508 where: short stacking energy: -124.626 Base-Backbone interact. energy: -0.429 local terms energy: -173.769410 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: -61.200 (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: 393 Temperature: 1.250000 Total energy: -469.996418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.996418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.996418 (E_RNA) where: Base-Base interactions energy: -238.656 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.950 local terms energy: -167.390399 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: -63.000 (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: 393 Temperature: 1.300000 Total energy: -443.546139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.546139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.746139 (E_RNA) where: Base-Base interactions energy: -232.909 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.078 local terms energy: -145.758815 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -8.623 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -438.427698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.427698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.427698 (E_RNA) where: Base-Base interactions energy: -220.689 where: short stacking energy: -104.541 Base-Backbone interact. energy: 1.365 local terms energy: -156.103647 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -833.008848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.008848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.208848 (E_RNA) where: Base-Base interactions energy: -521.559 where: short stacking energy: -239.924 Base-Backbone interact. energy: -0.781 local terms energy: -245.868367 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -69.609 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -854.149659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.149659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.349659 (E_RNA) where: Base-Base interactions energy: -526.162 where: short stacking energy: -243.129 Base-Backbone interact. energy: -0.191 local terms energy: -262.996256 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -76.706 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: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -801.158506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.158506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.158506 (E_RNA) where: Base-Base interactions energy: -484.270 where: short stacking energy: -207.982 Base-Backbone interact. energy: -0.541 local terms energy: -253.347301 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -71.916 Dist. restrs. and SS energy: -63.000 (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: 394 Temperature: 1.050000 Total energy: -788.009668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.009668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009668 (E_RNA) where: Base-Base interactions energy: -469.669 where: short stacking energy: -212.748 Base-Backbone interact. energy: -0.628 local terms energy: -254.712307 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -65.312 Dist. restrs. and SS energy: -63.000 (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: 394 Temperature: 1.100000 Total energy: -750.061850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.061850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.261850 (E_RNA) where: Base-Base interactions energy: -449.993 where: short stacking energy: -205.877 Base-Backbone interact. energy: 2.698 local terms energy: -237.966416 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -59.596 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: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -725.693778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.693778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.693778 (E_RNA) where: Base-Base interactions energy: -489.242 where: short stacking energy: -210.575 Base-Backbone interact. energy: 0.316 local terms energy: -200.768587 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -69.514 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: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -478.615064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.615064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.615064 (E_RNA) where: Base-Base interactions energy: -241.949 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.500 local terms energy: -173.166796 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: -63.000 (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: 394 Temperature: 1.250000 Total energy: -494.843064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.843064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.643064 (E_RNA) where: Base-Base interactions energy: -252.898 where: short stacking energy: -116.082 Base-Backbone interact. energy: -1.533 local terms energy: -179.211936 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: -61.200 (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: 394 Temperature: 1.300000 Total energy: -441.335965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.335965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.535965 (E_RNA) where: Base-Base interactions energy: -218.120 where: short stacking energy: -84.158 Base-Backbone interact. energy: 2.094 local terms energy: -160.509546 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -10.514 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -460.033301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.033301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.033301 (E_RNA) where: Base-Base interactions energy: -238.929 where: short stacking energy: -82.343 Base-Backbone interact. energy: -1.053 local terms energy: -157.050769 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -834.940188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.940188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.940188 (E_RNA) where: Base-Base interactions energy: -515.008 where: short stacking energy: -206.492 Base-Backbone interact. energy: -0.391 local terms energy: -256.541064 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: -63.000 (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: 395 Temperature: 0.950000 Total energy: -833.755947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.755947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.955947 (E_RNA) where: Base-Base interactions energy: -523.148 where: short stacking energy: -231.581 Base-Backbone interact. energy: -0.160 local terms energy: -245.648502 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -73.188 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -791.202142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.202142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.402142 (E_RNA) where: Base-Base interactions energy: -483.398 where: short stacking energy: -192.380 Base-Backbone interact. energy: 3.152 local terms energy: -246.156906 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -70.880 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: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -764.699013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.699013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.699013 (E_RNA) where: Base-Base interactions energy: -473.158 where: short stacking energy: -198.761 Base-Backbone interact. energy: -0.448 local terms energy: -228.093023 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: -63.000 (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: 395 Temperature: 1.100000 Total energy: -762.739476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.739476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.939476 (E_RNA) where: Base-Base interactions energy: -457.984 where: short stacking energy: -200.681 Base-Backbone interact. energy: -0.052 local terms energy: -239.903997 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -70.856 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -643.571700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.571700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.371700 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -167.159 Base-Backbone interact. energy: 0.642 local terms energy: -204.708250 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -51.684 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: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -478.884961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.884961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.884961 (E_RNA) where: Base-Base interactions energy: -257.749 where: short stacking energy: -96.952 Base-Backbone interact. energy: 2.960 local terms energy: -161.096104 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: -63.000 (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: 395 Temperature: 1.250000 Total energy: -465.488596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.088596 (E_RNA) where: Base-Base interactions energy: -222.823 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.003 local terms energy: -183.263084 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -27.518 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: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -473.845304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.845304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.045304 (E_RNA) where: Base-Base interactions energy: -241.951 where: short stacking energy: -109.343 Base-Backbone interact. energy: 0.447 local terms energy: -167.540735 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -20.360 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -427.903554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.903554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.103554 (E_RNA) where: Base-Base interactions energy: -207.929 where: short stacking energy: -91.203 Base-Backbone interact. energy: -0.500 local terms energy: -154.674882 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -13.227 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: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -836.706213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.706213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.906213 (E_RNA) where: Base-Base interactions energy: -520.368 where: short stacking energy: -215.535 Base-Backbone interact. energy: 0.619 local terms energy: -252.157555 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -72.842 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -828.878422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.878422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.078422 (E_RNA) where: Base-Base interactions energy: -501.498 where: short stacking energy: -216.262 Base-Backbone interact. energy: -0.158 local terms energy: -262.422434 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -75.921 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: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -786.132330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.132330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.332330 (E_RNA) where: Base-Base interactions energy: -478.185 where: short stacking energy: -213.842 Base-Backbone interact. energy: -0.436 local terms energy: -242.710908 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -62.685 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -753.199891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.199891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.399891 (E_RNA) where: Base-Base interactions energy: -465.895 where: short stacking energy: -184.225 Base-Backbone interact. energy: -0.962 local terms energy: -221.542489 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -52.291 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -743.595055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.595055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.795055 (E_RNA) where: Base-Base interactions energy: -451.697 where: short stacking energy: -201.812 Base-Backbone interact. energy: -0.340 local terms energy: -226.757607 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -62.854 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: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -644.087053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.087053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087053 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -162.210 Base-Backbone interact. energy: 0.359 local terms energy: -220.549195 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -54.334 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -555.746407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.946407 (E_RNA) where: Base-Base interactions energy: -287.122 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.145 local terms energy: -212.678849 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -38.468 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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -438.202843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.202843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.202843 (E_RNA) where: Base-Base interactions energy: -205.521 where: short stacking energy: -94.031 Base-Backbone interact. energy: 1.214 local terms energy: -170.895799 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -445.468577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.468577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.468577 (E_RNA) where: Base-Base interactions energy: -216.059 where: short stacking energy: -83.281 Base-Backbone interact. energy: -1.580 local terms energy: -164.829529 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: -63.000 (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: 396 Temperature: 1.350000 Total energy: -440.588324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.588324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.788324 (E_RNA) where: Base-Base interactions energy: -221.735 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.988 local terms energy: -153.065074 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -13.449 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: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -830.079116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.079116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.279116 (E_RNA) where: Base-Base interactions energy: -505.830 where: short stacking energy: -228.133 Base-Backbone interact. energy: -0.189 local terms energy: -259.260273 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -69.046 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: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -820.467892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.467892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.467892 (E_RNA) where: Base-Base interactions energy: -501.148 where: short stacking energy: -217.133 Base-Backbone interact. energy: 0.279 local terms energy: -256.598438 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: -63.000 (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: 397 Temperature: 1.000000 Total energy: -779.360886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.360886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.360886 (E_RNA) where: Base-Base interactions energy: -478.265 where: short stacking energy: -202.578 Base-Backbone interact. energy: -0.186 local terms energy: -237.909806 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: -63.000 (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: 397 Temperature: 1.050000 Total energy: -751.264671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.264671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.864671 (E_RNA) where: Base-Base interactions energy: -468.229 where: short stacking energy: -195.097 Base-Backbone interact. energy: -0.424 local terms energy: -223.212280 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -56.875 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: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -746.763550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.763550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.963550 (E_RNA) where: Base-Base interactions energy: -464.039 where: short stacking energy: -205.401 Base-Backbone interact. energy: -0.036 local terms energy: -217.889202 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -64.596 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -663.701056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.701056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.701056 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -176.036 Base-Backbone interact. energy: -1.049 local terms energy: -201.590017 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.445 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: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -505.850125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.850125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.050125 (E_RNA) where: Base-Base interactions energy: -262.051 where: short stacking energy: -124.023 Base-Backbone interact. energy: -0.437 local terms energy: -178.561565 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -25.619 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -484.655744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.655744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.655744 (E_RNA) where: Base-Base interactions energy: -235.566 where: short stacking energy: -97.031 Base-Backbone interact. energy: -1.027 local terms energy: -185.063110 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -465.336927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.336927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.336927 (E_RNA) where: Base-Base interactions energy: -242.072 where: short stacking energy: -104.170 Base-Backbone interact. energy: -1.122 local terms energy: -159.143700 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: -63.000 (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: 397 Temperature: 1.350000 Total energy: -419.725918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.725918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.525918 (E_RNA) where: Base-Base interactions energy: -209.204 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.786 local terms energy: -148.535512 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: -61.200 (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: 398 Temperature: 0.900000 Total energy: -833.013153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.013153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.013153 (E_RNA) where: Base-Base interactions energy: -508.734 where: short stacking energy: -228.510 Base-Backbone interact. energy: -0.798 local terms energy: -260.481368 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -845.811934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.811934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.811934 (E_RNA) where: Base-Base interactions energy: -511.091 where: short stacking energy: -228.290 Base-Backbone interact. energy: -0.405 local terms energy: -271.315876 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: -63.000 (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: 398 Temperature: 1.000000 Total energy: -788.492812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.492812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.692812 (E_RNA) where: Base-Base interactions energy: -494.378 where: short stacking energy: -225.346 Base-Backbone interact. energy: 0.784 local terms energy: -230.099163 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -63.128 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: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -758.776168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.776168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.976168 (E_RNA) where: Base-Base interactions energy: -466.048 where: short stacking energy: -192.389 Base-Backbone interact. energy: -0.591 local terms energy: -227.337017 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -56.802 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: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -720.452062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.452062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.652062 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -186.399 Base-Backbone interact. energy: -0.249 local terms energy: -227.283295 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -53.966 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -636.131924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.131924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.731924 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -167.649 Base-Backbone interact. energy: -3.100 local terms energy: -200.568751 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -48.850 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: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -514.286302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.286302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.286302 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -129.883 Base-Backbone interact. energy: -0.948 local terms energy: -191.464695 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: -63.000 (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: 398 Temperature: 1.250000 Total energy: -530.937185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.937185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.137185 (E_RNA) where: Base-Base interactions energy: -297.443 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.705 local terms energy: -167.989173 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -30.271 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -481.565329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.565329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.365329 (E_RNA) where: Base-Base interactions energy: -243.635 where: short stacking energy: -128.374 Base-Backbone interact. energy: 0.018 local terms energy: -176.747974 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: -61.200 (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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -437.001413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.001413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.601413 (E_RNA) where: Base-Base interactions energy: -228.737 where: short stacking energy: -107.776 Base-Backbone interact. energy: -1.972 local terms energy: -146.892587 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -17.520 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: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -847.698316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.698316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.498316 (E_RNA) where: Base-Base interactions energy: -524.351 where: short stacking energy: -223.066 Base-Backbone interact. energy: -0.241 local terms energy: -261.906830 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: -61.200 (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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -822.174489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.174489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.374489 (E_RNA) where: Base-Base interactions energy: -495.532 where: short stacking energy: -213.961 Base-Backbone interact. energy: -0.598 local terms energy: -261.244665 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -76.360 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: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -814.753580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.753580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.753580 (E_RNA) where: Base-Base interactions energy: -509.751 where: short stacking energy: -202.656 Base-Backbone interact. energy: 0.244 local terms energy: -242.246635 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: -63.000 (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: 399 Temperature: 1.050000 Total energy: -770.418453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.418453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.618453 (E_RNA) where: Base-Base interactions energy: -455.683 where: short stacking energy: -215.567 Base-Backbone interact. energy: -0.211 local terms energy: -249.724297 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -73.644 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -760.048486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.048486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.048486 (E_RNA) where: Base-Base interactions energy: -457.206 where: short stacking energy: -192.031 Base-Backbone interact. energy: 0.995 local terms energy: -240.837992 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: -63.000 (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: 399 Temperature: 1.150000 Total energy: -609.699991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.699991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699991 (E_RNA) where: Base-Base interactions energy: -373.171 where: short stacking energy: -153.399 Base-Backbone interact. energy: -1.409 local terms energy: -199.120085 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -44.611 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: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -501.370625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.370625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.570625 (E_RNA) where: Base-Base interactions energy: -248.307 where: short stacking energy: -126.002 Base-Backbone interact. energy: 0.164 local terms energy: -188.427901 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -29.312 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -545.444907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.444907 (E_RNA) where: Base-Base interactions energy: -311.693 where: short stacking energy: -118.563 Base-Backbone interact. energy: 0.504 local terms energy: -171.256426 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -441.616680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.616680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.616680 (E_RNA) where: Base-Base interactions energy: -231.310 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.456 local terms energy: -146.850290 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: -63.000 (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: 399 Temperature: 1.350000 Total energy: -443.365130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.365130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.365130 (E_RNA) where: Base-Base interactions energy: -223.760 where: short stacking energy: -109.547 Base-Backbone interact. energy: 0.929 local terms energy: -157.534458 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: -63.000 (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: 400 Temperature: 0.900000 Total energy: -827.681174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.681174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.881174 (E_RNA) where: Base-Base interactions energy: -512.006 where: short stacking energy: -218.560 Base-Backbone interact. energy: -0.984 local terms energy: -249.891557 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -65.949 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -789.684057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.684057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.684057 (E_RNA) where: Base-Base interactions energy: -478.175 where: short stacking energy: -210.436 Base-Backbone interact. energy: -0.124 local terms energy: -248.384356 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: -63.000 (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: 400 Temperature: 1.000000 Total energy: -818.785905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.785905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.785905 (E_RNA) where: Base-Base interactions energy: -519.093 where: short stacking energy: -220.579 Base-Backbone interact. energy: -0.848 local terms energy: -235.844870 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: -63.000 (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: 400 Temperature: 1.050000 Total energy: -745.019732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.019732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.019732 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -205.578 Base-Backbone interact. energy: -0.733 local terms energy: -242.499398 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -66.192 Dist. restrs. and SS energy: -63.000 (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: -762.427827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.427827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.627827 (E_RNA) where: Base-Base interactions energy: -461.675 where: short stacking energy: -206.780 Base-Backbone interact. energy: -0.933 local terms energy: -235.020314 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -69.579 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -618.005604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.005604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805604 (E_RNA) where: Base-Base interactions energy: -388.382 where: short stacking energy: -147.271 Base-Backbone interact. energy: -1.397 local terms energy: -194.026188 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -36.632 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: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -559.110635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.110635 (E_RNA) where: Base-Base interactions energy: -311.365 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.849 local terms energy: -183.896940 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: -63.000 (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: 400 Temperature: 1.250000 Total energy: -511.752508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.752508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.952508 (E_RNA) where: Base-Base interactions energy: -263.088 where: short stacking energy: -117.929 Base-Backbone interact. energy: 3.589 local terms energy: -187.453964 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -23.943 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -460.761215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.761215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961215 (E_RNA) where: Base-Base interactions energy: -241.990 where: short stacking energy: -101.401 Base-Backbone interact. energy: 0.465 local terms energy: -154.435858 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -13.860 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -449.931265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.931265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.731265 (E_RNA) where: Base-Base interactions energy: -227.553 where: short stacking energy: -114.735 Base-Backbone interact. energy: 2.176 local terms energy: -163.354423 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: -61.200 (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: 401 Temperature: 0.900000 Total energy: -837.628322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.628322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.828322 (E_RNA) where: Base-Base interactions energy: -508.181 where: short stacking energy: -240.008 Base-Backbone interact. energy: 0.398 local terms energy: -265.044422 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -72.397 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: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -823.429508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.429508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.429508 (E_RNA) where: Base-Base interactions energy: -504.092 where: short stacking energy: -200.385 Base-Backbone interact. energy: -0.196 local terms energy: -256.141794 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -785.862025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.862025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.662025 (E_RNA) where: Base-Base interactions energy: -498.682 where: short stacking energy: -213.522 Base-Backbone interact. energy: 1.994 local terms energy: -227.973981 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: -61.200 (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: 401 Temperature: 1.050000 Total energy: -794.683778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.683778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.883778 (E_RNA) where: Base-Base interactions energy: -489.158 where: short stacking energy: -200.190 Base-Backbone interact. energy: 1.291 local terms energy: -242.016010 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -63.449 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -738.386039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.386039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.186039 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -208.504 Base-Backbone interact. energy: -0.232 local terms energy: -227.567830 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -68.363 Dist. restrs. and SS energy: -61.200 (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: 401 Temperature: 1.150000 Total energy: -588.142771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142771 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -150.709 Base-Backbone interact. energy: 1.610 local terms energy: -199.734990 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -41.813 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -536.834826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.834826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.834826 (E_RNA) where: Base-Base interactions energy: -277.587 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.500 local terms energy: -195.747138 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -491.562613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.562613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.762613 (E_RNA) where: Base-Base interactions energy: -251.813 where: short stacking energy: -122.357 Base-Backbone interact. energy: -0.819 local terms energy: -174.130247 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -31.692 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -505.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.521043 (E_RNA) where: Base-Base interactions energy: -269.087 where: short stacking energy: -113.360 Base-Backbone interact. energy: 0.859 local terms energy: -172.292805 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -21.938 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -422.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.283223 (E_RNA) where: Base-Base interactions energy: -206.132 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.985 local terms energy: -152.165610 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: -63.000 (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: 402 Temperature: 0.900000 Total energy: -862.441443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.441443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.641443 (E_RNA) where: Base-Base interactions energy: -551.767 where: short stacking energy: -242.122 Base-Backbone interact. energy: -0.992 local terms energy: -244.882840 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -70.682 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -817.352759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.352759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.352759 (E_RNA) where: Base-Base interactions energy: -507.128 where: short stacking energy: -219.023 Base-Backbone interact. energy: -0.699 local terms energy: -246.526368 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: -63.000 (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: 402 Temperature: 1.000000 Total energy: -792.743047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.743047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.943047 (E_RNA) where: Base-Base interactions energy: -492.445 where: short stacking energy: -198.248 Base-Backbone interact. energy: -1.640 local terms energy: -233.858149 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -56.809 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -798.318062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.318062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.518062 (E_RNA) where: Base-Base interactions energy: -488.399 where: short stacking energy: -202.221 Base-Backbone interact. energy: -0.761 local terms energy: -244.358034 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -63.925 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -712.538148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.538148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.738148 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -192.790 Base-Backbone interact. energy: -0.148 local terms energy: -224.655818 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -63.417 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -617.311024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.311024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311024 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -167.181 Base-Backbone interact. energy: -1.074 local terms energy: -196.617929 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -49.268 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -520.237757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.237757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.237757 (E_RNA) where: Base-Base interactions energy: -283.112 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.446 local terms energy: -173.679954 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -492.188654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.188654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.388654 (E_RNA) where: Base-Base interactions energy: -255.937 where: short stacking energy: -114.234 Base-Backbone interact. energy: 5.395 local terms energy: -176.846238 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -19.543 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -475.233864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.233864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.033864 (E_RNA) where: Base-Base interactions energy: -241.277 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.879 local terms energy: -171.877727 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: -61.200 (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: 402 Temperature: 1.350000 Total energy: -444.742798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.942798 (E_RNA) where: Base-Base interactions energy: -222.123 where: short stacking energy: -97.803 Base-Backbone interact. energy: 2.024 local terms energy: -159.843846 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -17.926 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: 403 Temperature: 0.900000 Total energy: -861.699988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.699988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.899988 (E_RNA) where: Base-Base interactions energy: -528.537 where: short stacking energy: -227.050 Base-Backbone interact. energy: -0.387 local terms energy: -267.976406 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -62.659 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -822.315839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.315839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.315839 (E_RNA) where: Base-Base interactions energy: -521.950 where: short stacking energy: -224.376 Base-Backbone interact. energy: -0.852 local terms energy: -236.514488 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -73.261 Dist. restrs. and SS energy: -63.000 (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: 403 Temperature: 1.000000 Total energy: -800.574871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.574871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.774871 (E_RNA) where: Base-Base interactions energy: -499.053 where: short stacking energy: -223.424 Base-Backbone interact. energy: -1.488 local terms energy: -235.233981 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -65.713 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: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -759.576183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.576183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.776183 (E_RNA) where: Base-Base interactions energy: -472.643 where: short stacking energy: -206.723 Base-Backbone interact. energy: -0.450 local terms energy: -221.683568 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -62.819 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: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -691.800107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.800107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.000107 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -176.908 Base-Backbone interact. energy: 3.381 local terms energy: -238.508448 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -46.474 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -592.724029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724029 (E_RNA) where: Base-Base interactions energy: -359.635 where: short stacking energy: -160.695 Base-Backbone interact. energy: -1.272 local terms energy: -195.817055 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -38.987 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: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -530.293719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.293719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.093719 (E_RNA) where: Base-Base interactions energy: -282.882 where: short stacking energy: -121.089 Base-Backbone interact. energy: -1.602 local terms energy: -184.609411 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: -61.200 (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: 403 Temperature: 1.250000 Total energy: -508.188795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.188795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.388795 (E_RNA) where: Base-Base interactions energy: -266.250 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.388 local terms energy: -176.750670 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -21.721 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -454.293837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.293837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.293837 (E_RNA) where: Base-Base interactions energy: -234.008 where: short stacking energy: -107.078 Base-Backbone interact. energy: 0.795 local terms energy: -158.080090 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: -63.000 (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: 403 Temperature: 1.350000 Total energy: -440.196711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.196711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.396711 (E_RNA) where: Base-Base interactions energy: -202.452 where: short stacking energy: -97.645 Base-Backbone interact. energy: -0.832 local terms energy: -172.111898 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -18.184 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: 404 Temperature: 0.900000 Total energy: -868.893853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.893853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.093853 (E_RNA) where: Base-Base interactions energy: -558.683 where: short stacking energy: -228.733 Base-Backbone interact. energy: -1.153 local terms energy: -244.258207 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -65.882 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: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -832.190793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.190793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.190793 (E_RNA) where: Base-Base interactions energy: -512.451 where: short stacking energy: -232.826 Base-Backbone interact. energy: 0.391 local terms energy: -257.130431 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: -63.000 (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: 404 Temperature: 1.000000 Total energy: -787.633875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.633875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.833875 (E_RNA) where: Base-Base interactions energy: -489.428 where: short stacking energy: -189.300 Base-Backbone interact. energy: -0.577 local terms energy: -232.828411 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -60.065 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -743.491161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.491161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.491161 (E_RNA) where: Base-Base interactions energy: -449.296 where: short stacking energy: -203.633 Base-Backbone interact. energy: -0.623 local terms energy: -230.572408 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: -63.000 (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: 404 Temperature: 1.100000 Total energy: -665.046902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.046902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.046902 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -179.513 Base-Backbone interact. energy: -1.489 local terms energy: -205.100616 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -54.184 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -695.606314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.606314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.806314 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -189.117 Base-Backbone interact. energy: 2.128 local terms energy: -233.711558 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -66.861 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -552.433981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.433981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.233981 (E_RNA) where: Base-Base interactions energy: -316.282 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.109 local terms energy: -174.842821 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: -61.200 (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: 404 Temperature: 1.250000 Total energy: -525.631425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.631425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.831425 (E_RNA) where: Base-Base interactions energy: -294.439 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.606 local terms energy: -165.786398 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -30.958 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -476.348879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.348879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.548879 (E_RNA) where: Base-Base interactions energy: -253.609 where: short stacking energy: -102.333 Base-Backbone interact. energy: 0.602 local terms energy: -158.541603 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -17.768 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -464.306494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.306494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.506494 (E_RNA) where: Base-Base interactions energy: -242.219 where: short stacking energy: -112.765 Base-Backbone interact. energy: -0.517 local terms energy: -156.770283 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -23.762 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: 405 Temperature: 0.900000 Total energy: -883.653671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.653671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.853671 (E_RNA) where: Base-Base interactions energy: -563.944 where: short stacking energy: -238.431 Base-Backbone interact. energy: -0.469 local terms energy: -254.441148 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -68.727 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: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -838.267775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.267775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.467775 (E_RNA) where: Base-Base interactions energy: -521.730 where: short stacking energy: -214.134 Base-Backbone interact. energy: 0.934 local terms energy: -252.672536 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -77.819 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -823.625870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.625870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.425870 (E_RNA) where: Base-Base interactions energy: -506.874 where: short stacking energy: -215.755 Base-Backbone interact. energy: -1.275 local terms energy: -254.276957 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -768.543857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.543857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.743857 (E_RNA) where: Base-Base interactions energy: -478.506 where: short stacking energy: -198.126 Base-Backbone interact. energy: 0.832 local terms energy: -226.069093 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -63.383 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: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -649.106556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.106556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.906556 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -173.023 Base-Backbone interact. energy: 0.381 local terms energy: -219.346636 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -51.333 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: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -686.187820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.187820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.187820 (E_RNA) where: Base-Base interactions energy: -409.850 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.548 local terms energy: -212.789299 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: -63.000 (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: 405 Temperature: 1.200000 Total energy: -531.222391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.222391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.222391 (E_RNA) where: Base-Base interactions energy: -279.710 where: short stacking energy: -126.149 Base-Backbone interact. energy: -0.215 local terms energy: -188.296808 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: -63.000 (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: 405 Temperature: 1.250000 Total energy: -505.100366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.100366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.300366 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -128.585 Base-Backbone interact. energy: 0.617 local terms energy: -182.348345 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -31.883 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -445.090559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.090559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.090559 (E_RNA) where: Base-Base interactions energy: -216.248 where: short stacking energy: -91.784 Base-Backbone interact. energy: 4.216 local terms energy: -170.058719 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -452.442753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.442753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.642753 (E_RNA) where: Base-Base interactions energy: -227.726 where: short stacking energy: -103.429 Base-Backbone interact. energy: 1.539 local terms energy: -161.455481 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -16.499 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: 406 Temperature: 0.900000 Total energy: -878.759070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.759070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.959070 (E_RNA) where: Base-Base interactions energy: -563.812 where: short stacking energy: -228.154 Base-Backbone interact. energy: -0.260 local terms energy: -249.887057 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -70.022 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: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -839.069288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.069288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.069288 (E_RNA) where: Base-Base interactions energy: -529.794 where: short stacking energy: -236.019 Base-Backbone interact. energy: -0.346 local terms energy: -245.929686 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -77.567 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -808.478481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.478481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.678481 (E_RNA) where: Base-Base interactions energy: -493.672 where: short stacking energy: -216.884 Base-Backbone interact. energy: -1.394 local terms energy: -248.613091 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -71.463 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -810.349012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.349012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.549012 (E_RNA) where: Base-Base interactions energy: -498.570 where: short stacking energy: -221.918 Base-Backbone interact. energy: -0.129 local terms energy: -246.849659 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -68.848 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -663.477241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.477241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.677241 (E_RNA) where: Base-Base interactions energy: -380.091 where: short stacking energy: -176.130 Base-Backbone interact. energy: -0.752 local terms energy: -217.834382 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -41.592 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -645.314582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.314582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.314582 (E_RNA) where: Base-Base interactions energy: -407.443 where: short stacking energy: -170.785 Base-Backbone interact. energy: -1.316 local terms energy: -200.555645 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -43.365 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -502.429266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.429266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.429266 (E_RNA) where: Base-Base interactions energy: -269.694 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.760 local terms energy: -168.975006 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: -63.000 (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: 406 Temperature: 1.250000 Total energy: -515.201136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.201136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.401136 (E_RNA) where: Base-Base interactions energy: -279.923 where: short stacking energy: -108.577 Base-Backbone interact. energy: -1.174 local terms energy: -169.303477 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -15.266 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -497.186413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.186413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.186413 (E_RNA) where: Base-Base interactions energy: -260.736 where: short stacking energy: -116.947 Base-Backbone interact. energy: 0.706 local terms energy: -174.156875 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: -63.000 (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: 406 Temperature: 1.350000 Total energy: -442.167572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.167572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.367572 (E_RNA) where: Base-Base interactions energy: -224.843 where: short stacking energy: -94.414 Base-Backbone interact. energy: 1.869 local terms energy: -154.394274 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -14.016 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: 407 Temperature: 0.900000 Total energy: -882.007934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.007934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.207934 (E_RNA) where: Base-Base interactions energy: -565.809 where: short stacking energy: -227.166 Base-Backbone interact. energy: -0.133 local terms energy: -251.266259 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -68.649 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -816.404775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.404775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.404775 (E_RNA) where: Base-Base interactions energy: -507.955 where: short stacking energy: -221.586 Base-Backbone interact. energy: 0.899 local terms energy: -246.348718 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: -63.000 (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: 407 Temperature: 1.000000 Total energy: -822.593023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.593023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.793023 (E_RNA) where: Base-Base interactions energy: -520.944 where: short stacking energy: -214.437 Base-Backbone interact. energy: -1.360 local terms energy: -235.489537 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -71.371 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: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -798.602204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.602204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.802204 (E_RNA) where: Base-Base interactions energy: -493.047 where: short stacking energy: -215.164 Base-Backbone interact. energy: -0.638 local terms energy: -240.117386 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -66.425 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -696.837450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.837450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.837450 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.618 local terms energy: -203.922035 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: -63.000 (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: 407 Temperature: 1.150000 Total energy: -660.360470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.360470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.360470 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -169.186 Base-Backbone interact. energy: 2.866 local terms energy: -207.250542 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -44.210 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -534.621898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.821898 (E_RNA) where: Base-Base interactions energy: -293.372 where: short stacking energy: -125.965 Base-Backbone interact. energy: -1.325 local terms energy: -175.124368 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -24.775 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -504.025038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.025038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.225038 (E_RNA) where: Base-Base interactions energy: -269.080 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.210 local terms energy: -169.935017 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -27.393 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: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -503.852753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.852753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.052753 (E_RNA) where: Base-Base interactions energy: -274.386 where: short stacking energy: -113.952 Base-Backbone interact. energy: -1.497 local terms energy: -163.168971 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -21.537 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -437.901795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.901795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.701795 (E_RNA) where: Base-Base interactions energy: -227.310 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.334 local terms energy: -149.058489 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: -61.200 (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: 408 Temperature: 0.900000 Total energy: -897.782757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.782757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.982757 (E_RNA) where: Base-Base interactions energy: -573.435 where: short stacking energy: -235.825 Base-Backbone interact. energy: 0.638 local terms energy: -260.185808 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -66.671 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -820.343917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.343917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.543917 (E_RNA) where: Base-Base interactions energy: -507.733 where: short stacking energy: -217.472 Base-Backbone interact. energy: -0.447 local terms energy: -247.364208 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -66.265 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -837.663713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.663713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.863713 (E_RNA) where: Base-Base interactions energy: -512.749 where: short stacking energy: -208.063 Base-Backbone interact. energy: -0.978 local terms energy: -259.137074 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -72.427 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: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -759.718305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.718305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.718305 (E_RNA) where: Base-Base interactions energy: -468.245 where: short stacking energy: -210.163 Base-Backbone interact. energy: -0.749 local terms energy: -227.724335 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: -63.000 (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: -661.360166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.360166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.360166 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.134 local terms energy: -217.854102 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -54.030 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -663.737428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.737428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737428 (E_RNA) where: Base-Base interactions energy: -390.873 where: short stacking energy: -176.083 Base-Backbone interact. energy: -0.894 local terms energy: -208.970490 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: -63.000 (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: 408 Temperature: 1.200000 Total energy: -552.481588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.681588 (E_RNA) where: Base-Base interactions energy: -280.470 where: short stacking energy: -129.066 Base-Backbone interact. energy: -0.256 local terms energy: -206.955489 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -46.385 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -492.627236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.627236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.827236 (E_RNA) where: Base-Base interactions energy: -238.544 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.803 local terms energy: -188.479710 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -28.257 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: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -516.849254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.849254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.049254 (E_RNA) where: Base-Base interactions energy: -284.809 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.524 local terms energy: -166.716596 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -23.237 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -438.043852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.043852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.243852 (E_RNA) where: Base-Base interactions energy: -225.143 where: short stacking energy: -108.035 Base-Backbone interact. energy: 0.836 local terms energy: -148.936573 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -14.798 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: 409 Temperature: 0.900000 Total energy: -880.813932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.813932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.013932 (E_RNA) where: Base-Base interactions energy: -551.575 where: short stacking energy: -227.419 Base-Backbone interact. energy: -0.771 local terms energy: -263.668174 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -68.772 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -827.648032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.648032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.848032 (E_RNA) where: Base-Base interactions energy: -517.156 where: short stacking energy: -210.064 Base-Backbone interact. energy: -0.732 local terms energy: -244.960040 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -66.053 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: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -805.835116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.835116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.835116 (E_RNA) where: Base-Base interactions energy: -503.863 where: short stacking energy: -216.387 Base-Backbone interact. energy: 1.983 local terms energy: -240.954916 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -68.208 Dist. restrs. and SS energy: -63.000 (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: 409 Temperature: 1.050000 Total energy: -767.882805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.882805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.882805 (E_RNA) where: Base-Base interactions energy: -475.127 where: short stacking energy: -209.475 Base-Backbone interact. energy: 0.322 local terms energy: -230.077827 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: -63.000 (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: -698.661689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.661689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.661689 (E_RNA) where: Base-Base interactions energy: -444.170 where: short stacking energy: -187.813 Base-Backbone interact. energy: -0.183 local terms energy: -218.309319 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -62.611 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -671.618999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.618999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.418999 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -174.698 Base-Backbone interact. energy: 0.878 local terms energy: -222.691273 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: -61.200 (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: -523.375403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.575403 (E_RNA) where: Base-Base interactions energy: -277.391 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.684 local terms energy: -180.501309 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -35.381 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: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -519.534187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.534187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.334187 (E_RNA) where: Base-Base interactions energy: -281.148 where: short stacking energy: -128.774 Base-Backbone interact. energy: -2.010 local terms energy: -175.176560 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -446.734269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.734269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.934269 (E_RNA) where: Base-Base interactions energy: -234.518 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.259 local terms energy: -147.157708 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -19.594 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: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -428.937196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.937196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737196 (E_RNA) where: Base-Base interactions energy: -209.182 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.186 local terms energy: -158.369470 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: -61.200 (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: 410 Temperature: 0.900000 Total energy: -878.767032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.767032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.767032 (E_RNA) where: Base-Base interactions energy: -559.845 where: short stacking energy: -227.676 Base-Backbone interact. energy: -2.213 local terms energy: -253.709081 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: -63.000 (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: 410 Temperature: 0.950000 Total energy: -832.869768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.869768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.869768 (E_RNA) where: Base-Base interactions energy: -526.409 where: short stacking energy: -219.854 Base-Backbone interact. energy: -0.768 local terms energy: -242.693057 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: -63.000 (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: 410 Temperature: 1.000000 Total energy: -803.079952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.079952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.279952 (E_RNA) where: Base-Base interactions energy: -489.039 where: short stacking energy: -202.454 Base-Backbone interact. energy: -0.257 local terms energy: -248.983281 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -65.691 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: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -760.605392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.605392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.605392 (E_RNA) where: Base-Base interactions energy: -469.653 where: short stacking energy: -188.236 Base-Backbone interact. energy: -0.827 local terms energy: -227.125888 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: -63.000 (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: 410 Temperature: 1.100000 Total energy: -674.263889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.263889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.463889 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -162.022 Base-Backbone interact. energy: 1.655 local terms energy: -211.193165 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -38.780 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -678.512733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.512733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.512733 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -176.574 Base-Backbone interact. energy: -0.120 local terms energy: -218.043856 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -57.819 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -548.282129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.282129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.282129 (E_RNA) where: Base-Base interactions energy: -300.228 where: short stacking energy: -126.013 Base-Backbone interact. energy: -0.614 local terms energy: -184.440030 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: -63.000 (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: 410 Temperature: 1.250000 Total energy: -493.250134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.450134 (E_RNA) where: Base-Base interactions energy: -260.408 where: short stacking energy: -120.001 Base-Backbone interact. energy: -1.316 local terms energy: -166.726081 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -16.092 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -439.530515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.530515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.730515 (E_RNA) where: Base-Base interactions energy: -204.617 where: short stacking energy: -95.272 Base-Backbone interact. energy: -0.939 local terms energy: -169.174394 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -14.774 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -435.179451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.179451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.379451 (E_RNA) where: Base-Base interactions energy: -237.599 where: short stacking energy: -105.205 Base-Backbone interact. energy: 1.369 local terms energy: -134.150196 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -13.603 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: 411 Temperature: 0.900000 Total energy: -862.449747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.449747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.649747 (E_RNA) where: Base-Base interactions energy: -545.186 where: short stacking energy: -219.699 Base-Backbone interact. energy: 0.630 local terms energy: -253.093159 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -70.298 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: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -834.703973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.703973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.903973 (E_RNA) where: Base-Base interactions energy: -522.034 where: short stacking energy: -226.504 Base-Backbone interact. energy: 1.536 local terms energy: -249.406117 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -71.556 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: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -814.691542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.691542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.891542 (E_RNA) where: Base-Base interactions energy: -501.086 where: short stacking energy: -227.253 Base-Backbone interact. energy: 0.811 local terms energy: -249.616214 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -73.782 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: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -751.179915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.179915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.179915 (E_RNA) where: Base-Base interactions energy: -449.626 where: short stacking energy: -192.180 Base-Backbone interact. energy: -0.168 local terms energy: -238.385567 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: -63.000 (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: 411 Temperature: 1.100000 Total energy: -692.377365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.377365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.377365 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.704 local terms energy: -200.758781 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: -63.000 (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: 411 Temperature: 1.150000 Total energy: -609.187410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.187410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387410 (E_RNA) where: Base-Base interactions energy: -336.528 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.726 local terms energy: -207.133072 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -41.545 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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -585.375442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.375442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775442 (E_RNA) where: Base-Base interactions energy: -360.417 where: short stacking energy: -148.220 Base-Backbone interact. energy: -1.062 local terms energy: -193.295548 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: -30.600 (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: 411 Temperature: 1.250000 Total energy: -511.447672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.447672 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -102.632 Base-Backbone interact. energy: -0.927 local terms energy: -195.135709 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: -63.000 (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: 411 Temperature: 1.300000 Total energy: -470.007996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.007996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.007996 (E_RNA) where: Base-Base interactions energy: -243.016 where: short stacking energy: -105.947 Base-Backbone interact. energy: 0.849 local terms energy: -164.841657 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -457.204924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.204924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.204924 (E_RNA) where: Base-Base interactions energy: -237.165 where: short stacking energy: -114.784 Base-Backbone interact. energy: 0.029 local terms energy: -157.068724 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: -63.000 (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: 412 Temperature: 0.900000 Total energy: -866.884257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.884257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.084257 (E_RNA) where: Base-Base interactions energy: -560.031 where: short stacking energy: -227.555 Base-Backbone interact. energy: -1.022 local terms energy: -241.031670 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -62.029 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -831.537133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.537133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.537133 (E_RNA) where: Base-Base interactions energy: -512.401 where: short stacking energy: -222.327 Base-Backbone interact. energy: -2.434 local terms energy: -253.701918 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: -63.000 (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: 412 Temperature: 1.000000 Total energy: -809.093407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.093407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.293407 (E_RNA) where: Base-Base interactions energy: -500.545 where: short stacking energy: -217.367 Base-Backbone interact. energy: -1.890 local terms energy: -241.858259 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -72.540 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: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -787.068158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.068158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.268158 (E_RNA) where: Base-Base interactions energy: -476.108 where: short stacking energy: -195.933 Base-Backbone interact. energy: 1.136 local terms energy: -247.296125 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -68.460 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -665.396610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.396610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.996610 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.813 local terms energy: -221.644367 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -59.155 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -535.173760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.173760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.173760 (E_RNA) where: Base-Base interactions energy: -294.315 where: short stacking energy: -135.184 Base-Backbone interact. energy: 0.041 local terms energy: -177.900277 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: -63.000 (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: 412 Temperature: 1.200000 Total energy: -560.967524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.967524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.967524 (E_RNA) where: Base-Base interactions energy: -325.976 where: short stacking energy: -159.192 Base-Backbone interact. energy: -2.131 local terms energy: -196.860585 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.863 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: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -486.996167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.996167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.196167 (E_RNA) where: Base-Base interactions energy: -248.272 where: short stacking energy: -126.437 Base-Backbone interact. energy: -1.136 local terms energy: -172.788582 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -30.154 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: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -461.093355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.093355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.293355 (E_RNA) where: Base-Base interactions energy: -221.064 where: short stacking energy: -111.728 Base-Backbone interact. energy: -2.456 local terms energy: -172.773562 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -24.994 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -427.174056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.174056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.374056 (E_RNA) where: Base-Base interactions energy: -205.726 where: short stacking energy: -94.915 Base-Backbone interact. energy: 1.379 local terms energy: -158.027250 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -16.252 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: 413 Temperature: 0.900000 Total energy: -869.025580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.025580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.225580 (E_RNA) where: Base-Base interactions energy: -548.658 where: short stacking energy: -211.732 Base-Backbone interact. energy: -3.631 local terms energy: -251.935864 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -63.026 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -843.918811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.918811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.118811 (E_RNA) where: Base-Base interactions energy: -525.155 where: short stacking energy: -227.469 Base-Backbone interact. energy: -0.772 local terms energy: -253.191296 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -75.604 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -829.615233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.615233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.815233 (E_RNA) where: Base-Base interactions energy: -513.823 where: short stacking energy: -226.552 Base-Backbone interact. energy: -3.766 local terms energy: -247.225862 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -78.569 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -782.011672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.011672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.811672 (E_RNA) where: Base-Base interactions energy: -484.855 where: short stacking energy: -208.261 Base-Backbone interact. energy: -0.811 local terms energy: -235.146362 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -68.431 Dist. restrs. and SS energy: -61.200 (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: 413 Temperature: 1.100000 Total energy: -671.790188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.790188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.990188 (E_RNA) where: Base-Base interactions energy: -376.945 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.158 local terms energy: -229.887197 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -55.163 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -558.785482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.785482 (E_RNA) where: Base-Base interactions energy: -327.253 where: short stacking energy: -156.362 Base-Backbone interact. energy: 1.282 local terms energy: -196.814251 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -47.462 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -39.967 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -522.378904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.378904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.578904 (E_RNA) where: Base-Base interactions energy: -287.024 where: short stacking energy: -127.728 Base-Backbone interact. energy: 0.252 local terms energy: -170.806651 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -28.413 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: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -479.667113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.667113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.867113 (E_RNA) where: Base-Base interactions energy: -246.125 where: short stacking energy: -120.293 Base-Backbone interact. energy: 0.459 local terms energy: -169.201860 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -24.759 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: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -451.704790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.504790 (E_RNA) where: Base-Base interactions energy: -234.784 where: short stacking energy: -107.144 Base-Backbone interact. energy: -1.175 local terms energy: -154.545799 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: -61.200 (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: 413 Temperature: 1.350000 Total energy: -443.349114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.349114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.349114 (E_RNA) where: Base-Base interactions energy: -229.178 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.545 local terms energy: -150.626106 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: -63.000 (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: 414 Temperature: 0.900000 Total energy: -877.095144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.095144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.295144 (E_RNA) where: Base-Base interactions energy: -558.547 where: short stacking energy: -233.939 Base-Backbone interact. energy: -2.055 local terms energy: -251.693512 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -68.590 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: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -827.006661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.006661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.206661 (E_RNA) where: Base-Base interactions energy: -494.236 where: short stacking energy: -234.991 Base-Backbone interact. energy: -0.658 local terms energy: -267.312762 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -70.595 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -806.060637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.060637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.260637 (E_RNA) where: Base-Base interactions energy: -492.141 where: short stacking energy: -199.527 Base-Backbone interact. energy: -1.884 local terms energy: -247.235799 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -67.682 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: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -789.801312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.801312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.001312 (E_RNA) where: Base-Base interactions energy: -477.135 where: short stacking energy: -197.101 Base-Backbone interact. energy: -0.728 local terms energy: -247.138177 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -60.059 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -705.245250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.245250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.445250 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -194.429 Base-Backbone interact. energy: -1.146 local terms energy: -212.606022 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -59.526 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -583.795519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.595519 (E_RNA) where: Base-Base interactions energy: -352.202 where: short stacking energy: -161.651 Base-Backbone interact. energy: 1.081 local terms energy: -198.474911 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -41.767 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -546.040449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.040449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.440449 (E_RNA) where: Base-Base interactions energy: -293.475 where: short stacking energy: -128.050 Base-Backbone interact. energy: 0.824 local terms energy: -195.789228 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -28.445 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -459.989952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.989952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.989952 (E_RNA) where: Base-Base interactions energy: -230.348 where: short stacking energy: -92.035 Base-Backbone interact. energy: -0.915 local terms energy: -165.727520 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: -63.000 (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: 414 Temperature: 1.300000 Total energy: -424.698473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.698473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.498473 (E_RNA) where: Base-Base interactions energy: -214.956 where: short stacking energy: -99.290 Base-Backbone interact. energy: 2.954 local terms energy: -151.496313 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: -61.200 (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: 414 Temperature: 1.350000 Total energy: -447.555429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.555429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.355429 (E_RNA) where: Base-Base interactions energy: -233.288 where: short stacking energy: -109.778 Base-Backbone interact. energy: 1.524 local terms energy: -154.592109 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: -61.200 (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: 415 Temperature: 0.900000 Total energy: -873.370813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.370813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.170813 (E_RNA) where: Base-Base interactions energy: -562.440 where: short stacking energy: -230.799 Base-Backbone interact. energy: -0.612 local terms energy: -249.118893 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -839.719961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.719961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.719961 (E_RNA) where: Base-Base interactions energy: -514.863 where: short stacking energy: -233.430 Base-Backbone interact. energy: -0.485 local terms energy: -261.372052 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: -63.000 (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: 415 Temperature: 1.000000 Total energy: -796.437823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.437823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.637823 (E_RNA) where: Base-Base interactions energy: -493.902 where: short stacking energy: -194.040 Base-Backbone interact. energy: -0.192 local terms energy: -237.543667 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -60.166 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -794.076410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.076410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.276410 (E_RNA) where: Base-Base interactions energy: -507.144 where: short stacking energy: -212.929 Base-Backbone interact. energy: -0.350 local terms energy: -221.782335 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -60.768 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -701.985643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.985643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.985643 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -188.371 Base-Backbone interact. energy: -0.151 local terms energy: -223.308781 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: -63.000 (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: 415 Temperature: 1.150000 Total energy: -566.782764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.982764 (E_RNA) where: Base-Base interactions energy: -309.669 where: short stacking energy: -142.846 Base-Backbone interact. energy: 0.384 local terms energy: -192.697437 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -41.306 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: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -547.510526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.510526 (E_RNA) where: Base-Base interactions energy: -328.725 where: short stacking energy: -134.645 Base-Backbone interact. energy: -0.450 local terms energy: -182.335278 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -27.234 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -476.312631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.312631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.512631 (E_RNA) where: Base-Base interactions energy: -230.026 where: short stacking energy: -99.593 Base-Backbone interact. energy: -0.490 local terms energy: -180.996969 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -19.408 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -454.377352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.377352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.377352 (E_RNA) where: Base-Base interactions energy: -237.188 where: short stacking energy: -119.606 Base-Backbone interact. energy: 2.262 local terms energy: -156.451694 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: -63.000 (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: 415 Temperature: 1.350000 Total energy: -444.412373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.412373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.412373 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -97.571 Base-Backbone interact. energy: -0.454 local terms energy: -163.996317 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: -63.000 (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: 416 Temperature: 0.900000 Total energy: -871.724255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.724255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.924255 (E_RNA) where: Base-Base interactions energy: -552.778 where: short stacking energy: -227.793 Base-Backbone interact. energy: 0.062 local terms energy: -254.208920 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -69.553 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -850.073745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.073745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.273745 (E_RNA) where: Base-Base interactions energy: -522.594 where: short stacking energy: -228.948 Base-Backbone interact. energy: -0.562 local terms energy: -262.117475 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -67.130 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: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -806.500137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.500137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.700137 (E_RNA) where: Base-Base interactions energy: -489.197 where: short stacking energy: -214.402 Base-Backbone interact. energy: -0.146 local terms energy: -252.357568 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -69.916 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -785.097431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.097431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.297431 (E_RNA) where: Base-Base interactions energy: -479.883 where: short stacking energy: -195.518 Base-Backbone interact. energy: -1.466 local terms energy: -238.948797 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -64.724 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -724.115858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.115858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.315858 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -187.340 Base-Backbone interact. energy: -0.357 local terms energy: -220.718755 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -61.092 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -603.498554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.498554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.498554 (E_RNA) where: Base-Base interactions energy: -330.761 where: short stacking energy: -152.295 Base-Backbone interact. energy: 0.316 local terms energy: -210.053862 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: -63.000 (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: 416 Temperature: 1.200000 Total energy: -561.214145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.214145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.214145 (E_RNA) where: Base-Base interactions energy: -344.081 where: short stacking energy: -145.305 Base-Backbone interact. energy: -1.649 local terms energy: -179.484273 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -42.008 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -447.603208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.403208 (E_RNA) where: Base-Base interactions energy: -220.217 where: short stacking energy: -109.540 Base-Backbone interact. energy: 2.786 local terms energy: -168.972070 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: -61.200 (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: 416 Temperature: 1.300000 Total energy: -423.142009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.142009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.142009 (E_RNA) where: Base-Base interactions energy: -222.913 where: short stacking energy: -100.066 Base-Backbone interact. energy: -0.893 local terms energy: -136.335762 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: -63.000 (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: 416 Temperature: 1.350000 Total energy: -439.755002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.755002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.555002 (E_RNA) where: Base-Base interactions energy: -218.209 where: short stacking energy: -105.544 Base-Backbone interact. energy: -0.351 local terms energy: -159.994825 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: -61.200 (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: 417 Temperature: 0.900000 Total energy: -855.237270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.237270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.437270 (E_RNA) where: Base-Base interactions energy: -541.600 where: short stacking energy: -222.437 Base-Backbone interact. energy: 0.031 local terms energy: -248.868715 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -67.490 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -811.430449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.430449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.430449 (E_RNA) where: Base-Base interactions energy: -504.029 where: short stacking energy: -226.817 Base-Backbone interact. energy: -0.910 local terms energy: -243.490503 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: -63.000 (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: 417 Temperature: 1.000000 Total energy: -800.032136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.032136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.032136 (E_RNA) where: Base-Base interactions energy: -501.719 where: short stacking energy: -209.455 Base-Backbone interact. energy: -0.928 local terms energy: -234.384848 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: -63.000 (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: 417 Temperature: 1.050000 Total energy: -801.522402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.522402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.722402 (E_RNA) where: Base-Base interactions energy: -482.493 where: short stacking energy: -202.341 Base-Backbone interact. energy: 0.915 local terms energy: -255.144061 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -66.332 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -698.223351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.223351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.623351 (E_RNA) where: Base-Base interactions energy: -410.526 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.475 local terms energy: -229.621680 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -53.587 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -563.075065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.075065 (E_RNA) where: Base-Base interactions energy: -344.883 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.527 local terms energy: -181.664923 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -39.718 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -558.885891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.885891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.685891 (E_RNA) where: Base-Base interactions energy: -314.491 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.363 local terms energy: -182.831775 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: -61.200 (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: 417 Temperature: 1.250000 Total energy: -471.388730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.388730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.388730 (E_RNA) where: Base-Base interactions energy: -235.828 where: short stacking energy: -99.375 Base-Backbone interact. energy: -1.052 local terms energy: -171.508913 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -450.608992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.608992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.408992 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -108.174 Base-Backbone interact. energy: -0.808 local terms energy: -156.734160 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: -61.200 (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: 417 Temperature: 1.350000 Total energy: -423.791843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.791843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.991843 (E_RNA) where: Base-Base interactions energy: -198.711 where: short stacking energy: -81.895 Base-Backbone interact. energy: -2.188 local terms energy: -158.092855 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -12.045 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: 418 Temperature: 0.900000 Total energy: -851.683427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.683427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.883427 (E_RNA) where: Base-Base interactions energy: -534.487 where: short stacking energy: -218.929 Base-Backbone interact. energy: -1.472 local terms energy: -250.924455 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -63.519 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -815.100343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.100343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.100343 (E_RNA) where: Base-Base interactions energy: -514.108 where: short stacking energy: -210.295 Base-Backbone interact. energy: -1.022 local terms energy: -236.970420 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: -63.000 (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: 418 Temperature: 1.000000 Total energy: -793.073726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.073726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.073726 (E_RNA) where: Base-Base interactions energy: -492.317 where: short stacking energy: -192.832 Base-Backbone interact. energy: -2.564 local terms energy: -235.192295 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -63.489 Dist. restrs. and SS energy: -63.000 (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: 418 Temperature: 1.050000 Total energy: -776.830964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.830964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.030964 (E_RNA) where: Base-Base interactions energy: -479.642 where: short stacking energy: -204.054 Base-Backbone interact. energy: -0.164 local terms energy: -232.224923 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -64.622 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: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -735.000229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.000229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.200229 (E_RNA) where: Base-Base interactions energy: -421.983 where: short stacking energy: -184.167 Base-Backbone interact. energy: -0.804 local terms energy: -247.413741 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -56.910 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -557.720046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.720046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720046 (E_RNA) where: Base-Base interactions energy: -333.360 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.778 local terms energy: -187.582791 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -35.963 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -509.968317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.968317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.168317 (E_RNA) where: Base-Base interactions energy: -249.364 where: short stacking energy: -126.620 Base-Backbone interact. energy: -0.626 local terms energy: -195.178319 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -33.059 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: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -481.852308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.652308 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -101.309 Base-Backbone interact. energy: -0.451 local terms energy: -186.950713 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -446.969157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.969157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.169157 (E_RNA) where: Base-Base interactions energy: -237.634 where: short stacking energy: -97.306 Base-Backbone interact. energy: -0.567 local terms energy: -143.967829 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -13.099 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -421.769117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.769117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.369117 (E_RNA) where: Base-Base interactions energy: -207.610 where: short stacking energy: -99.972 Base-Backbone interact. energy: 1.469 local terms energy: -156.228902 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -18.934 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: 419 Temperature: 0.900000 Total energy: -866.348043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.348043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.548043 (E_RNA) where: Base-Base interactions energy: -565.841 where: short stacking energy: -237.238 Base-Backbone interact. energy: -2.372 local terms energy: -233.334436 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -62.599 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -825.850461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.850461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.050461 (E_RNA) where: Base-Base interactions energy: -513.537 where: short stacking energy: -214.766 Base-Backbone interact. energy: -1.080 local terms energy: -246.433407 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -68.347 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: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -823.211665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.211665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.211665 (E_RNA) where: Base-Base interactions energy: -515.768 where: short stacking energy: -218.668 Base-Backbone interact. energy: -0.135 local terms energy: -244.308779 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: -63.000 (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: 419 Temperature: 1.050000 Total energy: -744.722692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.722692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.722692 (E_RNA) where: Base-Base interactions energy: -465.258 where: short stacking energy: -193.453 Base-Backbone interact. energy: 0.684 local terms energy: -217.148409 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: -63.000 (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: 419 Temperature: 1.100000 Total energy: -711.849713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.849713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.649713 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -186.932 Base-Backbone interact. energy: -0.549 local terms energy: -212.533945 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: -61.200 (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: 419 Temperature: 1.150000 Total energy: -637.112077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.112077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.112077 (E_RNA) where: Base-Base interactions energy: -379.905 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.773 local terms energy: -220.434484 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -57.470 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: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -498.733184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.733184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.933184 (E_RNA) where: Base-Base interactions energy: -232.129 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.734 local terms energy: -201.070773 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -32.517 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: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -464.759680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.759680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.359680 (E_RNA) where: Base-Base interactions energy: -237.744 where: short stacking energy: -130.923 Base-Backbone interact. energy: 0.161 local terms energy: -167.776455 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -27.545 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -438.097775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.097775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.097775 (E_RNA) where: Base-Base interactions energy: -222.317 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.583 local terms energy: -152.197995 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: -63.000 (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: 419 Temperature: 1.350000 Total energy: -426.406703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.406703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.606703 (E_RNA) where: Base-Base interactions energy: -212.372 where: short stacking energy: -103.331 Base-Backbone interact. energy: -0.287 local terms energy: -148.948121 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -18.022 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: 420 Temperature: 0.900000 Total energy: -855.317771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.317771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.517771 (E_RNA) where: Base-Base interactions energy: -543.007 where: short stacking energy: -206.727 Base-Backbone interact. energy: -2.424 local terms energy: -245.087168 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -67.571 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -843.691268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.691268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.891268 (E_RNA) where: Base-Base interactions energy: -515.770 where: short stacking energy: -217.473 Base-Backbone interact. energy: -0.265 local terms energy: -262.855951 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -73.872 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: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -811.472924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.472924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.672924 (E_RNA) where: Base-Base interactions energy: -490.893 where: short stacking energy: -213.552 Base-Backbone interact. energy: 2.575 local terms energy: -258.354599 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -75.676 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -746.885617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.885617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.885617 (E_RNA) where: Base-Base interactions energy: -454.161 where: short stacking energy: -189.650 Base-Backbone interact. energy: -0.315 local terms energy: -229.409224 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: -63.000 (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: 420 Temperature: 1.100000 Total energy: -718.958111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.958111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.758111 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -189.407 Base-Backbone interact. energy: -0.647 local terms energy: -238.773136 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -57.711 Dist. restrs. and SS energy: -61.200 (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: 420 Temperature: 1.150000 Total energy: -611.109068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.109068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909068 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.820 local terms energy: -210.116153 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -36.173 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -481.680580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.680580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.680580 (E_RNA) where: Base-Base interactions energy: -258.551 where: short stacking energy: -106.178 Base-Backbone interact. energy: 2.500 local terms energy: -162.629512 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -512.249911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.249911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.249911 (E_RNA) where: Base-Base interactions energy: -262.090 where: short stacking energy: -118.807 Base-Backbone interact. energy: -1.119 local terms energy: -186.040786 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: -63.000 (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: 420 Temperature: 1.300000 Total energy: -428.647733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.647733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.847733 (E_RNA) where: Base-Base interactions energy: -202.537 where: short stacking energy: -90.145 Base-Backbone interact. energy: 0.080 local terms energy: -161.390820 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -8.046 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: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -434.144388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.144388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.944388 (E_RNA) where: Base-Base interactions energy: -232.408 where: short stacking energy: -104.084 Base-Backbone interact. energy: -1.475 local terms energy: -139.062032 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: -61.200 (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: 421 Temperature: 0.900000 Total energy: -846.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.505076 (E_RNA) where: Base-Base interactions energy: -534.752 where: short stacking energy: -205.021 Base-Backbone interact. energy: -0.299 local terms energy: -246.454271 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -60.689 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -831.975530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.975530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.175530 (E_RNA) where: Base-Base interactions energy: -505.842 where: short stacking energy: -211.544 Base-Backbone interact. energy: -0.699 local terms energy: -260.634266 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -70.546 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: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -841.605944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.605944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.805944 (E_RNA) where: Base-Base interactions energy: -521.915 where: short stacking energy: -215.503 Base-Backbone interact. energy: -0.267 local terms energy: -254.624008 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -68.682 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: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -762.406892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.406892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.406892 (E_RNA) where: Base-Base interactions energy: -465.132 where: short stacking energy: -203.238 Base-Backbone interact. energy: -0.699 local terms energy: -233.575964 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: -63.000 (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: 421 Temperature: 1.100000 Total energy: -725.057386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.057386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.257386 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -188.305 Base-Backbone interact. energy: -1.358 local terms energy: -245.426080 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -68.246 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -620.345832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.345832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.345832 (E_RNA) where: Base-Base interactions energy: -375.518 where: short stacking energy: -184.564 Base-Backbone interact. energy: -0.941 local terms energy: -207.886941 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -49.792 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -486.211742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.211742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.211742 (E_RNA) where: Base-Base interactions energy: -243.579 where: short stacking energy: -113.302 Base-Backbone interact. energy: -1.645 local terms energy: -177.987076 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: -63.000 (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: 421 Temperature: 1.250000 Total energy: -450.192593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.192593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.192593 (E_RNA) where: Base-Base interactions energy: -222.764 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.094 local terms energy: -164.334940 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -505.509878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.509878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.709878 (E_RNA) where: Base-Base interactions energy: -267.143 where: short stacking energy: -109.965 Base-Backbone interact. energy: -1.349 local terms energy: -172.218058 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -19.769 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -439.005068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.005068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.805068 (E_RNA) where: Base-Base interactions energy: -207.678 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.620 local terms energy: -169.506758 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: -61.200 (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: 422 Temperature: 0.900000 Total energy: -849.278896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.278896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.278896 (E_RNA) where: Base-Base interactions energy: -518.206 where: short stacking energy: -217.661 Base-Backbone interact. energy: -2.873 local terms energy: -265.200187 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: -63.000 (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: 422 Temperature: 0.950000 Total energy: -848.326270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.326270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.526270 (E_RNA) where: Base-Base interactions energy: -527.534 where: short stacking energy: -219.835 Base-Backbone interact. energy: -0.204 local terms energy: -255.788511 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -71.129 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: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -805.751174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.751174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.751174 (E_RNA) where: Base-Base interactions energy: -509.985 where: short stacking energy: -214.559 Base-Backbone interact. energy: -1.535 local terms energy: -231.231999 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -64.159 Dist. restrs. and SS energy: -63.000 (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: 422 Temperature: 1.050000 Total energy: -768.337516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.337516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.537516 (E_RNA) where: Base-Base interactions energy: -475.458 where: short stacking energy: -201.736 Base-Backbone interact. energy: 5.270 local terms energy: -233.348790 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -53.780 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -733.183945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.183945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.183945 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -189.629 Base-Backbone interact. energy: -0.875 local terms energy: -228.605933 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: -63.000 (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: 422 Temperature: 1.150000 Total energy: -613.028708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.028708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028708 (E_RNA) where: Base-Base interactions energy: -359.741 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.130 local terms energy: -217.157340 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -51.639 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -484.657752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.657752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.657752 (E_RNA) where: Base-Base interactions energy: -251.105 where: short stacking energy: -107.780 Base-Backbone interact. energy: -0.231 local terms energy: -170.322142 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: -63.000 (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: 422 Temperature: 1.250000 Total energy: -473.672164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.672164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.472164 (E_RNA) where: Base-Base interactions energy: -228.827 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.911 local terms energy: -182.734873 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -502.434286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.434286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.434286 (E_RNA) where: Base-Base interactions energy: -275.788 where: short stacking energy: -113.521 Base-Backbone interact. energy: 0.727 local terms energy: -164.372982 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: -63.000 (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: 422 Temperature: 1.350000 Total energy: -437.205980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.205980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.405980 (E_RNA) where: Base-Base interactions energy: -234.280 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.676 local terms energy: -137.450200 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -14.199 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -854.705947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.705947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.905947 (E_RNA) where: Base-Base interactions energy: -537.466 where: short stacking energy: -231.475 Base-Backbone interact. energy: -1.254 local terms energy: -251.186022 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -73.040 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -860.834951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.834951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.034951 (E_RNA) where: Base-Base interactions energy: -548.365 where: short stacking energy: -232.693 Base-Backbone interact. energy: -2.357 local terms energy: -245.312700 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -66.879 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: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -760.590573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.590573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.790573 (E_RNA) where: Base-Base interactions energy: -464.576 where: short stacking energy: -210.646 Base-Backbone interact. energy: 0.566 local terms energy: -231.780837 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -54.525 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -761.355634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.355634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.555634 (E_RNA) where: Base-Base interactions energy: -483.046 where: short stacking energy: -218.366 Base-Backbone interact. energy: 0.111 local terms energy: -213.620809 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -63.609 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -718.170442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.170442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.170442 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -190.699 Base-Backbone interact. energy: -0.748 local terms energy: -232.009675 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: -63.000 (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: 423 Temperature: 1.150000 Total energy: -657.742945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.742945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.742945 (E_RNA) where: Base-Base interactions energy: -409.735 where: short stacking energy: -187.752 Base-Backbone interact. energy: -0.792 local terms energy: -211.215991 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -60.308 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: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -520.768648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.768648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.968648 (E_RNA) where: Base-Base interactions energy: -278.602 where: short stacking energy: -143.951 Base-Backbone interact. energy: 0.377 local terms energy: -177.743498 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -32.560 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -474.378357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.378357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.578357 (E_RNA) where: Base-Base interactions energy: -245.365 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.458 local terms energy: -163.755458 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -15.246 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -445.859322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.859322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.459322 (E_RNA) where: Base-Base interactions energy: -220.430 where: short stacking energy: -98.342 Base-Backbone interact. energy: -1.690 local terms energy: -164.339852 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -20.855 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -450.665587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.665587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.865587 (E_RNA) where: Base-Base interactions energy: -219.791 where: short stacking energy: -99.503 Base-Backbone interact. energy: -1.277 local terms energy: -164.797974 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -19.750 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -849.404510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.404510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.604510 (E_RNA) where: Base-Base interactions energy: -523.065 where: short stacking energy: -239.845 Base-Backbone interact. energy: 0.765 local terms energy: -262.304529 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -77.085 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: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -848.539740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.539740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.739740 (E_RNA) where: Base-Base interactions energy: -539.261 where: short stacking energy: -213.049 Base-Backbone interact. energy: -0.680 local terms energy: -243.797841 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -65.821 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: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -789.288096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.288096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.488096 (E_RNA) where: Base-Base interactions energy: -481.785 where: short stacking energy: -197.527 Base-Backbone interact. energy: 4.225 local terms energy: -246.928679 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -64.278 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -791.596285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.596285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.796285 (E_RNA) where: Base-Base interactions energy: -493.071 where: short stacking energy: -214.419 Base-Backbone interact. energy: -0.841 local terms energy: -232.884197 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -57.560 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -52.741 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: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -713.149851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.149851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.349851 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -200.146 Base-Backbone interact. energy: -0.357 local terms energy: -218.558518 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -59.788 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: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -662.040899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.040899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.040899 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -174.865 Base-Backbone interact. energy: 2.611 local terms energy: -215.157933 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.812 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: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -508.472542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.472542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.472542 (E_RNA) where: Base-Base interactions energy: -281.131 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.858 local terms energy: -163.483127 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: -63.000 (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: 424 Temperature: 1.250000 Total energy: -456.019273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.019273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.019273 (E_RNA) where: Base-Base interactions energy: -232.760 where: short stacking energy: -121.468 Base-Backbone interact. energy: 1.252 local terms energy: -161.511396 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: -63.000 (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: 424 Temperature: 1.300000 Total energy: -463.071924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.071924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.271924 (E_RNA) where: Base-Base interactions energy: -231.515 where: short stacking energy: -114.489 Base-Backbone interact. energy: -0.862 local terms energy: -165.894405 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -26.050 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: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -417.018624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.018624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.818624 (E_RNA) where: Base-Base interactions energy: -196.718 where: short stacking energy: -89.732 Base-Backbone interact. energy: -1.140 local terms energy: -157.960715 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: -61.200 (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: 425 Temperature: 0.900000 Total energy: -853.327274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.327274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.527274 (E_RNA) where: Base-Base interactions energy: -532.612 where: short stacking energy: -217.232 Base-Backbone interact. energy: -0.928 local terms energy: -254.987429 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -64.473 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: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -864.868096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.868096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.668096 (E_RNA) where: Base-Base interactions energy: -545.147 where: short stacking energy: -225.582 Base-Backbone interact. energy: -1.772 local terms energy: -256.748348 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -69.934 Dist. restrs. and SS energy: -61.200 (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: 425 Temperature: 1.000000 Total energy: -790.266404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.266404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.466404 (E_RNA) where: Base-Base interactions energy: -468.992 where: short stacking energy: -203.719 Base-Backbone interact. energy: -0.407 local terms energy: -256.067832 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -61.084 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: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -784.913324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.913324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.113324 (E_RNA) where: Base-Base interactions energy: -490.699 where: short stacking energy: -207.535 Base-Backbone interact. energy: -1.387 local terms energy: -228.026755 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -57.896 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: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -737.703403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.703403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.903403 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -201.867 Base-Backbone interact. energy: -1.562 local terms energy: -247.614854 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -63.128 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -645.180779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.180779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180779 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -186.856 Base-Backbone interact. energy: 3.626 local terms energy: -204.403497 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -49.170 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -522.504394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.504394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.504394 (E_RNA) where: Base-Base interactions energy: -280.526 where: short stacking energy: -130.020 Base-Backbone interact. energy: 0.538 local terms energy: -179.515455 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: -63.000 (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: 425 Temperature: 1.250000 Total energy: -463.758650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.758650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.958650 (E_RNA) where: Base-Base interactions energy: -234.685 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.387 local terms energy: -163.887448 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -20.035 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -495.738311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.738311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.738311 (E_RNA) where: Base-Base interactions energy: -283.265 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.120 local terms energy: -149.352836 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: -63.000 (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: 425 Temperature: 1.350000 Total energy: -418.503320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.503320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.503320 (E_RNA) where: Base-Base interactions energy: -212.143 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.846 local terms energy: -142.514765 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: -63.000 (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: 426 Temperature: 0.900000 Total energy: -893.508471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.508471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.708471 (E_RNA) where: Base-Base interactions energy: -567.529 where: short stacking energy: -231.919 Base-Backbone interact. energy: -0.919 local terms energy: -260.260721 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -70.893 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: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -827.470210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.470210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.470210 (E_RNA) where: Base-Base interactions energy: -503.810 where: short stacking energy: -212.616 Base-Backbone interact. energy: -0.377 local terms energy: -260.283407 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: -63.000 (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: 426 Temperature: 1.000000 Total energy: -784.036273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.036273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.236273 (E_RNA) where: Base-Base interactions energy: -481.999 where: short stacking energy: -211.212 Base-Backbone interact. energy: -1.588 local terms energy: -235.649646 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -68.757 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -778.780589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.780589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.980589 (E_RNA) where: Base-Base interactions energy: -493.713 where: short stacking energy: -202.191 Base-Backbone interact. energy: 1.022 local terms energy: -221.289219 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -60.173 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: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -698.727601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.727601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.727601 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -174.735 Base-Backbone interact. energy: 0.870 local terms energy: -245.170068 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: -63.000 (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: 426 Temperature: 1.150000 Total energy: -673.754611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.754611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.754611 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -187.674 Base-Backbone interact. energy: -0.699 local terms energy: -198.756183 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -53.181 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -533.516953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.516953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.716953 (E_RNA) where: Base-Base interactions energy: -282.737 where: short stacking energy: -120.219 Base-Backbone interact. energy: -1.921 local terms energy: -184.058861 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -31.068 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -459.421712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.421712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.421712 (E_RNA) where: Base-Base interactions energy: -237.250 where: short stacking energy: -111.749 Base-Backbone interact. energy: -1.254 local terms energy: -157.918414 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: -63.000 (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: 426 Temperature: 1.300000 Total energy: -451.971457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.971457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.771457 (E_RNA) where: Base-Base interactions energy: -233.112 where: short stacking energy: -100.922 Base-Backbone interact. energy: -0.195 local terms energy: -157.463575 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: -61.200 (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: 426 Temperature: 1.350000 Total energy: -429.659779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.659779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.859779 (E_RNA) where: Base-Base interactions energy: -202.156 where: short stacking energy: -94.731 Base-Backbone interact. energy: -1.491 local terms energy: -161.213207 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -13.876 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: 427 Temperature: 0.900000 Total energy: -883.918793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.918793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.118793 (E_RNA) where: Base-Base interactions energy: -551.917 where: short stacking energy: -223.251 Base-Backbone interact. energy: -0.676 local terms energy: -266.525565 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -69.970 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: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -836.791493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.791493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.991493 (E_RNA) where: Base-Base interactions energy: -508.077 where: short stacking energy: -214.587 Base-Backbone interact. energy: -0.440 local terms energy: -263.474101 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -73.679 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -786.916404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.916404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.916404 (E_RNA) where: Base-Base interactions energy: -473.862 where: short stacking energy: -204.404 Base-Backbone interact. energy: -0.989 local terms energy: -249.065180 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -736.151708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.151708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.351708 (E_RNA) where: Base-Base interactions energy: -456.358 where: short stacking energy: -193.368 Base-Backbone interact. energy: -0.615 local terms energy: -214.378980 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -54.436 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: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -681.296817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.296817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.096817 (E_RNA) where: Base-Base interactions energy: -402.595 where: short stacking energy: -178.858 Base-Backbone interact. energy: -0.710 local terms energy: -216.791417 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: -61.200 (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: 427 Temperature: 1.150000 Total energy: -665.137151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.137151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.737151 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -189.755 Base-Backbone interact. energy: 0.789 local terms energy: -212.557352 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -56.373 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -592.162252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.162252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.362252 (E_RNA) where: Base-Base interactions energy: -335.265 where: short stacking energy: -137.643 Base-Backbone interact. energy: 0.961 local terms energy: -193.058252 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -37.590 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -472.843546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.843546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.043546 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.911 local terms energy: -160.771647 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -12.074 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -453.914418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.914418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.914418 (E_RNA) where: Base-Base interactions energy: -221.346 where: short stacking energy: -105.007 Base-Backbone interact. energy: -0.731 local terms energy: -168.837392 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: -63.000 (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: 427 Temperature: 1.350000 Total energy: -453.358520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.358520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.558520 (E_RNA) where: Base-Base interactions energy: -227.644 where: short stacking energy: -98.891 Base-Backbone interact. energy: 1.025 local terms energy: -161.939525 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -10.100 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: 428 Temperature: 0.900000 Total energy: -882.567312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.567312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.567312 (E_RNA) where: Base-Base interactions energy: -558.310 where: short stacking energy: -224.576 Base-Backbone interact. energy: -1.326 local terms energy: -259.931490 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: -63.000 (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: 428 Temperature: 0.950000 Total energy: -839.758993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.758993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.758993 (E_RNA) where: Base-Base interactions energy: -521.146 where: short stacking energy: -224.702 Base-Backbone interact. energy: -1.257 local terms energy: -254.355433 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -68.259 Dist. restrs. and SS energy: -63.000 (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: 428 Temperature: 1.000000 Total energy: -808.408341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.408341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.608341 (E_RNA) where: Base-Base interactions energy: -496.439 where: short stacking energy: -214.786 Base-Backbone interact. energy: -0.850 local terms energy: -246.319705 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -69.868 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -756.471787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.471787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.671787 (E_RNA) where: Base-Base interactions energy: -462.416 where: short stacking energy: -212.046 Base-Backbone interact. energy: 0.716 local terms energy: -229.971401 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -57.598 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: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -673.122937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.122937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.122937 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -167.903 Base-Backbone interact. energy: 0.831 local terms energy: -193.890195 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -63.000 (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: 428 Temperature: 1.150000 Total energy: -683.825955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.825955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.625955 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -176.049 Base-Backbone interact. energy: -1.093 local terms energy: -214.744256 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -61.803 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -557.935817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.735817 (E_RNA) where: Base-Base interactions energy: -313.408 where: short stacking energy: -134.276 Base-Backbone interact. energy: -0.519 local terms energy: -182.808871 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: -61.200 (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: 428 Temperature: 1.250000 Total energy: -487.228090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.228090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.228090 (E_RNA) where: Base-Base interactions energy: -254.908 where: short stacking energy: -110.854 Base-Backbone interact. energy: -0.524 local terms energy: -168.796104 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: -63.000 (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: 428 Temperature: 1.300000 Total energy: -458.737879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.737879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.937879 (E_RNA) where: Base-Base interactions energy: -229.326 where: short stacking energy: -108.137 Base-Backbone interact. energy: 0.534 local terms energy: -174.145896 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -24.712 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -420.585580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.585580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.585580 (E_RNA) where: Base-Base interactions energy: -198.772 where: short stacking energy: -83.236 Base-Backbone interact. energy: 1.664 local terms energy: -160.477363 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: -63.000 (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: 429 Temperature: 0.900000 Total energy: -892.182517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.182517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.382517 (E_RNA) where: Base-Base interactions energy: -585.446 where: short stacking energy: -232.531 Base-Backbone interact. energy: -0.566 local terms energy: -241.370460 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -64.351 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -821.658133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.658133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.458133 (E_RNA) where: Base-Base interactions energy: -513.613 where: short stacking energy: -196.475 Base-Backbone interact. energy: -0.679 local terms energy: -246.165674 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: -61.200 (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: 429 Temperature: 1.000000 Total energy: -799.562360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.562360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.362360 (E_RNA) where: Base-Base interactions energy: -504.631 where: short stacking energy: -227.619 Base-Backbone interact. energy: -1.084 local terms energy: -232.647538 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: -61.200 (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: 429 Temperature: 1.050000 Total energy: -712.269973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.269973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.269973 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -192.260 Base-Backbone interact. energy: 0.132 local terms energy: -228.214579 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -771.279836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.279836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.479836 (E_RNA) where: Base-Base interactions energy: -493.824 where: short stacking energy: -202.115 Base-Backbone interact. energy: -0.630 local terms energy: -212.025820 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -65.742 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -717.788986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.788986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.788986 (E_RNA) where: Base-Base interactions energy: -464.538 where: short stacking energy: -201.676 Base-Backbone interact. energy: -0.485 local terms energy: -216.766241 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -65.328 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -560.735454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.735454 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -133.746 Base-Backbone interact. energy: 1.566 local terms energy: -182.694732 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: -63.000 (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: 429 Temperature: 1.250000 Total energy: -451.593721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.593721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.593721 (E_RNA) where: Base-Base interactions energy: -215.516 where: short stacking energy: -105.734 Base-Backbone interact. energy: -0.275 local terms energy: -172.803477 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: -63.000 (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: 429 Temperature: 1.300000 Total energy: -477.766542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.766542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.966542 (E_RNA) where: Base-Base interactions energy: -242.458 where: short stacking energy: -112.953 Base-Backbone interact. energy: 2.256 local terms energy: -172.764761 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -14.412 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -432.703422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.703422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.703422 (E_RNA) where: Base-Base interactions energy: -236.854 where: short stacking energy: -111.929 Base-Backbone interact. energy: 3.154 local terms energy: -136.004120 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: -63.000 (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: 430 Temperature: 0.900000 Total energy: -893.545660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.545660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.745660 (E_RNA) where: Base-Base interactions energy: -580.578 where: short stacking energy: -225.080 Base-Backbone interact. energy: -0.780 local terms energy: -247.387642 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -66.739 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -821.803437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.803437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.603437 (E_RNA) where: Base-Base interactions energy: -521.353 where: short stacking energy: -206.017 Base-Backbone interact. energy: -1.319 local terms energy: -237.930610 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -70.589 Dist. restrs. and SS energy: -61.200 (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: 430 Temperature: 1.000000 Total energy: -811.302539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.302539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.502539 (E_RNA) where: Base-Base interactions energy: -492.396 where: short stacking energy: -224.369 Base-Backbone interact. energy: -0.039 local terms energy: -254.067875 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -72.128 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: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -728.392692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.392692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.592692 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -193.256 Base-Backbone interact. energy: -0.402 local terms energy: -224.911691 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -54.908 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -739.008582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.008582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.208582 (E_RNA) where: Base-Base interactions energy: -470.758 where: short stacking energy: -199.724 Base-Backbone interact. energy: -0.140 local terms energy: -203.310743 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -54.864 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: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -711.437431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.437431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.237431 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -198.156 Base-Backbone interact. energy: -0.360 local terms energy: -230.699011 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -61.170 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -598.023746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223746 (E_RNA) where: Base-Base interactions energy: -347.299 where: short stacking energy: -144.656 Base-Backbone interact. energy: 1.137 local terms energy: -187.061311 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -42.559 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -442.736767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.736767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.536767 (E_RNA) where: Base-Base interactions energy: -233.029 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.189 local terms energy: -148.319150 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: -61.200 (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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -447.430874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.430874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.230874 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -113.774 Base-Backbone interact. energy: -1.825 local terms energy: -151.568580 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: -61.200 (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: 430 Temperature: 1.350000 Total energy: -433.037201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.237201 (E_RNA) where: Base-Base interactions energy: -207.862 where: short stacking energy: -82.014 Base-Backbone interact. energy: 1.158 local terms energy: -161.532579 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -19.406 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: 431 Temperature: 0.900000 Total energy: -895.593963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.593963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.593963 (E_RNA) where: Base-Base interactions energy: -584.796 where: short stacking energy: -219.287 Base-Backbone interact. energy: -1.757 local terms energy: -246.041129 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: -63.000 (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: 431 Temperature: 0.950000 Total energy: -829.382362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.382362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.582362 (E_RNA) where: Base-Base interactions energy: -501.904 where: short stacking energy: -224.913 Base-Backbone interact. energy: -0.319 local terms energy: -262.359015 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -76.937 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -791.342311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.342311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.542311 (E_RNA) where: Base-Base interactions energy: -477.114 where: short stacking energy: -210.579 Base-Backbone interact. energy: -0.294 local terms energy: -249.133731 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -72.633 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: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -752.415211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.415211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.615211 (E_RNA) where: Base-Base interactions energy: -462.225 where: short stacking energy: -200.089 Base-Backbone interact. energy: -0.244 local terms energy: -225.146306 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -53.758 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -712.275082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.275082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.475082 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -184.281 Base-Backbone interact. energy: 0.313 local terms energy: -225.543099 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -59.261 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -716.916207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.916207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.916207 (E_RNA) where: Base-Base interactions energy: -446.675 where: short stacking energy: -193.140 Base-Backbone interact. energy: -0.321 local terms energy: -233.919735 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -62.388 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -604.187794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.187794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.387794 (E_RNA) where: Base-Base interactions energy: -340.256 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.376 local terms energy: -198.756502 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -36.610 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: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -477.388095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.388095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.188095 (E_RNA) where: Base-Base interactions energy: -259.762 where: short stacking energy: -130.455 Base-Backbone interact. energy: -0.305 local terms energy: -156.120447 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: -61.200 (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: 431 Temperature: 1.300000 Total energy: -449.221661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.221661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.221661 (E_RNA) where: Base-Base interactions energy: -224.492 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.972 local terms energy: -160.757356 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: -63.000 (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: 431 Temperature: 1.350000 Total energy: -437.632160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.632160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.832160 (E_RNA) where: Base-Base interactions energy: -216.088 where: short stacking energy: -100.579 Base-Backbone interact. energy: 4.376 local terms energy: -161.119885 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -10.983 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: 432 Temperature: 0.900000 Total energy: -895.405304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.405304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.605304 (E_RNA) where: Base-Base interactions energy: -572.434 where: short stacking energy: -216.852 Base-Backbone interact. energy: -2.042 local terms energy: -256.129593 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -69.966 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -840.690800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.690800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.690800 (E_RNA) where: Base-Base interactions energy: -528.479 where: short stacking energy: -224.298 Base-Backbone interact. energy: -0.862 local terms energy: -248.350352 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -72.918 Dist. restrs. and SS energy: -63.000 (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: 432 Temperature: 1.000000 Total energy: -815.164040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.164040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.364040 (E_RNA) where: Base-Base interactions energy: -502.508 where: short stacking energy: -211.163 Base-Backbone interact. energy: -0.070 local terms energy: -247.785213 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -64.880 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: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -729.125856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.125856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.325856 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -190.680 Base-Backbone interact. energy: -0.170 local terms energy: -230.086432 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -54.673 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: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -730.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.275194 (E_RNA) where: Base-Base interactions energy: -460.454 where: short stacking energy: -200.326 Base-Backbone interact. energy: -0.690 local terms energy: -233.130726 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -64.654 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: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -670.836549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.836549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836549 (E_RNA) where: Base-Base interactions energy: -398.942 where: short stacking energy: -169.949 Base-Backbone interact. energy: 4.204 local terms energy: -213.099136 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: -63.000 (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: 432 Temperature: 1.200000 Total energy: -584.190621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.190621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.190621 (E_RNA) where: Base-Base interactions energy: -314.015 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.368 local terms energy: -206.808046 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: -63.000 (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: 432 Temperature: 1.250000 Total energy: -505.060283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.060283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.260283 (E_RNA) where: Base-Base interactions energy: -258.961 where: short stacking energy: -118.697 Base-Backbone interact. energy: 0.117 local terms energy: -181.417228 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -30.379 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -464.645952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.645952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.845952 (E_RNA) where: Base-Base interactions energy: -232.827 where: short stacking energy: -99.526 Base-Backbone interact. energy: -1.251 local terms energy: -165.767449 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -13.160 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -421.077793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.077793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.077793 (E_RNA) where: Base-Base interactions energy: -205.831 where: short stacking energy: -75.426 Base-Backbone interact. energy: 0.952 local terms energy: -153.198654 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: -63.000 (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: 433 Temperature: 0.900000 Total energy: -901.417066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.417066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.617066 (E_RNA) where: Base-Base interactions energy: -589.838 where: short stacking energy: -228.473 Base-Backbone interact. energy: -0.880 local terms energy: -245.899353 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -66.620 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: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -824.798077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.798077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.798077 (E_RNA) where: Base-Base interactions energy: -501.632 where: short stacking energy: -214.741 Base-Backbone interact. energy: -0.751 local terms energy: -259.415664 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: -63.000 (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: 433 Temperature: 1.000000 Total energy: -792.857509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.857509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.057509 (E_RNA) where: Base-Base interactions energy: -477.661 where: short stacking energy: -207.631 Base-Backbone interact. energy: -0.289 local terms energy: -250.106884 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -67.677 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: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -739.510208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.510208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.710208 (E_RNA) where: Base-Base interactions energy: -460.792 where: short stacking energy: -202.792 Base-Backbone interact. energy: 3.355 local terms energy: -217.272619 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -60.109 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -718.303851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.303851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.303851 (E_RNA) where: Base-Base interactions energy: -456.236 where: short stacking energy: -203.035 Base-Backbone interact. energy: 0.982 local terms energy: -227.049944 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -66.320 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -733.457053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.457053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.657053 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -202.118 Base-Backbone interact. energy: -0.308 local terms energy: -222.344647 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -60.921 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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -564.379846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.379846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.579846 (E_RNA) where: Base-Base interactions energy: -311.381 where: short stacking energy: -145.379 Base-Backbone interact. energy: 2.385 local terms energy: -190.583502 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -40.342 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -475.362300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.362300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.362300 (E_RNA) where: Base-Base interactions energy: -242.041 where: short stacking energy: -102.290 Base-Backbone interact. energy: -0.388 local terms energy: -169.932456 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: -63.000 (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: 433 Temperature: 1.300000 Total energy: -459.844111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.844111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.844111 (E_RNA) where: Base-Base interactions energy: -228.118 where: short stacking energy: -115.963 Base-Backbone interact. energy: 1.368 local terms energy: -170.093911 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: -63.000 (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: 433 Temperature: 1.350000 Total energy: -424.634062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.634062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.434062 (E_RNA) where: Base-Base interactions energy: -216.299 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.942 local terms energy: -146.193206 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: -61.200 (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: 434 Temperature: 0.900000 Total energy: -887.662644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.662644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.862644 (E_RNA) where: Base-Base interactions energy: -554.615 where: short stacking energy: -216.860 Base-Backbone interact. energy: -0.942 local terms energy: -267.305590 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -63.088 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: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -820.435905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.435905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.435905 (E_RNA) where: Base-Base interactions energy: -513.406 where: short stacking energy: -215.332 Base-Backbone interact. energy: -0.652 local terms energy: -243.378106 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: -63.000 (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: 434 Temperature: 1.000000 Total energy: -793.332392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.332392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.532392 (E_RNA) where: Base-Base interactions energy: -488.062 where: short stacking energy: -217.367 Base-Backbone interact. energy: -0.181 local terms energy: -240.288863 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -59.469 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -763.827431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.827431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.827431 (E_RNA) where: Base-Base interactions energy: -461.962 where: short stacking energy: -215.797 Base-Backbone interact. energy: 1.387 local terms energy: -240.252780 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -66.640 Dist. restrs. and SS energy: -63.000 (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: 434 Temperature: 1.100000 Total energy: -664.155002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.155002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.155002 (E_RNA) where: Base-Base interactions energy: -416.426 where: short stacking energy: -169.301 Base-Backbone interact. energy: 0.252 local terms energy: -211.981742 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -59.833 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -670.010587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.010587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210587 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -184.079 Base-Backbone interact. energy: -0.270 local terms energy: -211.825658 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -45.817 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -547.119900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.119900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.319900 (E_RNA) where: Base-Base interactions energy: -288.385 where: short stacking energy: -134.918 Base-Backbone interact. energy: 0.136 local terms energy: -194.070684 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -37.747 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -489.619000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.619000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.619000 (E_RNA) where: Base-Base interactions energy: -253.323 where: short stacking energy: -127.230 Base-Backbone interact. energy: 1.403 local terms energy: -174.699326 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: -63.000 (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: 434 Temperature: 1.300000 Total energy: -490.778944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.778944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.978944 (E_RNA) where: Base-Base interactions energy: -270.977 where: short stacking energy: -128.591 Base-Backbone interact. energy: 2.586 local terms energy: -157.587215 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -18.579 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: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -443.389810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.389810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.589810 (E_RNA) where: Base-Base interactions energy: -237.844 where: short stacking energy: -103.045 Base-Backbone interact. energy: 1.210 local terms energy: -141.955694 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -17.504 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: 435 Temperature: 0.900000 Total energy: -894.434679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.434679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.634679 (E_RNA) where: Base-Base interactions energy: -565.455 where: short stacking energy: -227.769 Base-Backbone interact. energy: 0.384 local terms energy: -264.564131 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -69.538 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -823.135520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.135520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.135520 (E_RNA) where: Base-Base interactions energy: -504.109 where: short stacking energy: -215.507 Base-Backbone interact. energy: -1.087 local terms energy: -254.939942 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -71.915 Dist. restrs. and SS energy: -63.000 (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: 435 Temperature: 1.000000 Total energy: -790.683876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.683876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.883876 (E_RNA) where: Base-Base interactions energy: -488.154 where: short stacking energy: -216.904 Base-Backbone interact. energy: -0.219 local terms energy: -237.511164 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -63.656 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -756.130813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.130813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.130813 (E_RNA) where: Base-Base interactions energy: -451.842 where: short stacking energy: -210.559 Base-Backbone interact. energy: -1.235 local terms energy: -240.053784 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -69.123 Dist. restrs. and SS energy: -63.000 (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: 435 Temperature: 1.100000 Total energy: -691.962383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.962383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.962383 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -190.753 Base-Backbone interact. energy: -0.544 local terms energy: -223.719407 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -59.379 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -661.614690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.614690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814690 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.359 local terms energy: -197.260717 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -45.858 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -527.658015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.658015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.858015 (E_RNA) where: Base-Base interactions energy: -294.377 where: short stacking energy: -118.143 Base-Backbone interact. energy: 0.219 local terms energy: -168.699776 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -25.904 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -475.731474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.731474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.731474 (E_RNA) where: Base-Base interactions energy: -238.746 where: short stacking energy: -107.960 Base-Backbone interact. energy: -1.378 local terms energy: -172.606713 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: -63.000 (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: 435 Temperature: 1.300000 Total energy: -463.071800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.071800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.271800 (E_RNA) where: Base-Base interactions energy: -244.935 where: short stacking energy: -123.597 Base-Backbone interact. energy: -0.110 local terms energy: -153.226822 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -15.772 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -441.082262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.082262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.282262 (E_RNA) where: Base-Base interactions energy: -219.412 where: short stacking energy: -92.388 Base-Backbone interact. energy: 2.911 local terms energy: -159.781534 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -14.173 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: 436 Temperature: 0.900000 Total energy: -888.859750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.859750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.859750 (E_RNA) where: Base-Base interactions energy: -567.280 where: short stacking energy: -213.862 Base-Backbone interact. energy: -0.419 local terms energy: -258.161322 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: -63.000 (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: 436 Temperature: 0.950000 Total energy: -819.969627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.969627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.169627 (E_RNA) where: Base-Base interactions energy: -502.133 where: short stacking energy: -210.693 Base-Backbone interact. energy: -0.446 local terms energy: -252.590028 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -64.532 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -751.970751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.970751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.170751 (E_RNA) where: Base-Base interactions energy: -461.538 where: short stacking energy: -207.781 Base-Backbone interact. energy: -1.947 local terms energy: -223.685540 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -68.130 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -777.084963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.084963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.284963 (E_RNA) where: Base-Base interactions energy: -452.664 where: short stacking energy: -195.779 Base-Backbone interact. energy: -0.564 local terms energy: -259.057287 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -69.872 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -703.711397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.711397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.711397 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -186.407 Base-Backbone interact. energy: -0.841 local terms energy: -228.866997 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -62.551 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -624.792982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.792982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592982 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.527 local terms energy: -187.096607 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: -61.200 (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: 436 Temperature: 1.200000 Total energy: -551.713211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913211 (E_RNA) where: Base-Base interactions energy: -296.714 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.536 local terms energy: -189.662908 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -35.287 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -524.413015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.413015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.413015 (E_RNA) where: Base-Base interactions energy: -300.167 where: short stacking energy: -122.380 Base-Backbone interact. energy: -1.385 local terms energy: -159.861018 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: -63.000 (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: 436 Temperature: 1.300000 Total energy: -465.505102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.505102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.505102 (E_RNA) where: Base-Base interactions energy: -240.508 where: short stacking energy: -105.742 Base-Backbone interact. energy: 2.597 local terms energy: -164.593963 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: -63.000 (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: 436 Temperature: 1.350000 Total energy: -440.588668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.588668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.588668 (E_RNA) where: Base-Base interactions energy: -241.254 where: short stacking energy: -109.608 Base-Backbone interact. energy: -0.351 local terms energy: -135.984185 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: -63.000 (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: 437 Temperature: 0.900000 Total energy: -886.740475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.740475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.740475 (E_RNA) where: Base-Base interactions energy: -567.108 where: short stacking energy: -228.311 Base-Backbone interact. energy: -1.215 local terms energy: -255.416834 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: -63.000 (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: 437 Temperature: 0.950000 Total energy: -811.116802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.116802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.316802 (E_RNA) where: Base-Base interactions energy: -486.176 where: short stacking energy: -194.200 Base-Backbone interact. energy: 0.141 local terms energy: -260.281485 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -63.951 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -776.648239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.648239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.848239 (E_RNA) where: Base-Base interactions energy: -451.054 where: short stacking energy: -201.706 Base-Backbone interact. energy: -0.339 local terms energy: -260.455502 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -74.322 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: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -801.931665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.931665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.131665 (E_RNA) where: Base-Base interactions energy: -485.525 where: short stacking energy: -207.996 Base-Backbone interact. energy: -0.418 local terms energy: -251.188269 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -72.269 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -714.358515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.358515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.358515 (E_RNA) where: Base-Base interactions energy: -462.663 where: short stacking energy: -204.178 Base-Backbone interact. energy: -0.799 local terms energy: -214.896858 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -55.776 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: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -637.738648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.738648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738648 (E_RNA) where: Base-Base interactions energy: -351.636 where: short stacking energy: -153.320 Base-Backbone interact. energy: -1.092 local terms energy: -222.010342 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: -63.000 (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: 437 Temperature: 1.200000 Total energy: -533.330729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.330729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.530729 (E_RNA) where: Base-Base interactions energy: -275.354 where: short stacking energy: -137.340 Base-Backbone interact. energy: 2.786 local terms energy: -195.963015 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -35.665 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: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -496.872372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.872372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.072372 (E_RNA) where: Base-Base interactions energy: -282.550 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.375 local terms energy: -149.147734 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -20.484 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -452.402712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.402712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.402712 (E_RNA) where: Base-Base interactions energy: -215.773 where: short stacking energy: -95.122 Base-Backbone interact. energy: 0.590 local terms energy: -174.219931 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: -63.000 (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: 437 Temperature: 1.350000 Total energy: -430.667622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.667622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.667622 (E_RNA) where: Base-Base interactions energy: -212.610 where: short stacking energy: -86.841 Base-Backbone interact. energy: 2.069 local terms energy: -157.127430 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: -63.000 (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: 438 Temperature: 0.900000 Total energy: -883.984366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.984366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.184366 (E_RNA) where: Base-Base interactions energy: -563.695 where: short stacking energy: -236.817 Base-Backbone interact. energy: 2.695 local terms energy: -258.184231 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -72.894 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: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -834.077028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.077028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.277028 (E_RNA) where: Base-Base interactions energy: -525.202 where: short stacking energy: -212.738 Base-Backbone interact. energy: 1.210 local terms energy: -245.284432 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -68.733 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: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -790.672595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.672595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.872595 (E_RNA) where: Base-Base interactions energy: -483.651 where: short stacking energy: -217.035 Base-Backbone interact. energy: -0.661 local terms energy: -241.560604 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -69.436 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -753.635445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.635445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.835445 (E_RNA) where: Base-Base interactions energy: -453.692 where: short stacking energy: -193.107 Base-Backbone interact. energy: -0.723 local terms energy: -234.420500 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -63.178 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -694.025318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.025318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.225318 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -189.338 Base-Backbone interact. energy: -0.097 local terms energy: -229.560003 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -51.643 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -664.915660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.915660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.915660 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.856 local terms energy: -214.233417 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -48.645 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -523.835845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.835845 (E_RNA) where: Base-Base interactions energy: -281.234 where: short stacking energy: -138.187 Base-Backbone interact. energy: 1.504 local terms energy: -181.105972 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: -63.000 (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: 438 Temperature: 1.250000 Total energy: -503.889210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.889210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.089210 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -131.165 Base-Backbone interact. energy: -0.929 local terms energy: -167.152670 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -38.727 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -444.687999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.687999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.087999 (E_RNA) where: Base-Base interactions energy: -217.907 where: short stacking energy: -105.916 Base-Backbone interact. energy: 0.305 local terms energy: -169.485627 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -21.032 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -446.621904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.621904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.621904 (E_RNA) where: Base-Base interactions energy: -210.477 where: short stacking energy: -98.124 Base-Backbone interact. energy: -0.526 local terms energy: -172.618066 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: -63.000 (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: 439 Temperature: 0.900000 Total energy: -897.560444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.560444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.760444 (E_RNA) where: Base-Base interactions energy: -587.022 where: short stacking energy: -236.189 Base-Backbone interact. energy: -0.494 local terms energy: -245.244726 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -67.861 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -821.856346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.856346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.656346 (E_RNA) where: Base-Base interactions energy: -508.467 where: short stacking energy: -216.650 Base-Backbone interact. energy: -1.185 local terms energy: -251.004614 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: -61.200 (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: 439 Temperature: 1.000000 Total energy: -806.080274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.080274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.080274 (E_RNA) where: Base-Base interactions energy: -494.363 where: short stacking energy: -226.921 Base-Backbone interact. energy: -1.189 local terms energy: -247.528550 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -73.467 Dist. restrs. and SS energy: -63.000 (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: 439 Temperature: 1.050000 Total energy: -749.494250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.494250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.294250 (E_RNA) where: Base-Base interactions energy: -447.024 where: short stacking energy: -211.051 Base-Backbone interact. energy: -0.227 local terms energy: -241.043185 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -617.837560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.837560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.037560 (E_RNA) where: Base-Base interactions energy: -342.358 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.733 local terms energy: -209.947089 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -37.512 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -635.904364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.904364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.704364 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -166.571 Base-Backbone interact. energy: -1.226 local terms energy: -217.491187 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -47.776 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -566.421558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.621558 (E_RNA) where: Base-Base interactions energy: -300.872 where: short stacking energy: -138.373 Base-Backbone interact. energy: -1.858 local terms energy: -198.891064 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -39.420 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -470.030780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.030780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.230780 (E_RNA) where: Base-Base interactions energy: -264.765 where: short stacking energy: -117.414 Base-Backbone interact. energy: 0.684 local terms energy: -141.149697 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -21.838 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: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -478.082971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.082971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.282971 (E_RNA) where: Base-Base interactions energy: -252.823 where: short stacking energy: -113.290 Base-Backbone interact. energy: 0.149 local terms energy: -160.609094 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -17.306 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -445.731294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.731294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.931294 (E_RNA) where: Base-Base interactions energy: -213.314 where: short stacking energy: -111.190 Base-Backbone interact. energy: 1.938 local terms energy: -169.555601 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -17.430 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: 440 Temperature: 0.900000 Total energy: -893.550725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.550725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.750725 (E_RNA) where: Base-Base interactions energy: -569.791 where: short stacking energy: -233.315 Base-Backbone interact. energy: -0.238 local terms energy: -258.721664 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -68.741 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: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -837.114485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.114485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.314485 (E_RNA) where: Base-Base interactions energy: -507.600 where: short stacking energy: -232.133 Base-Backbone interact. energy: -0.757 local terms energy: -263.957154 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -70.094 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -815.624316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.624316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.824316 (E_RNA) where: Base-Base interactions energy: -503.811 where: short stacking energy: -218.735 Base-Backbone interact. energy: -0.309 local terms energy: -246.703920 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -67.483 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -763.877931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.877931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.077931 (E_RNA) where: Base-Base interactions energy: -454.773 where: short stacking energy: -196.682 Base-Backbone interact. energy: -0.301 local terms energy: -244.003645 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -68.933 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: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -675.946893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.946893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.946893 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -189.938 Base-Backbone interact. energy: -0.998 local terms energy: -223.183081 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -50.273 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -625.375691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.375691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375691 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -152.903 Base-Backbone interact. energy: -1.032 local terms energy: -189.785352 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: -63.000 (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: 440 Temperature: 1.200000 Total energy: -585.034326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.034326 (E_RNA) where: Base-Base interactions energy: -320.446 where: short stacking energy: -145.619 Base-Backbone interact. energy: 1.779 local terms energy: -203.367153 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: -63.000 (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: 440 Temperature: 1.250000 Total energy: -467.592929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.592929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.792929 (E_RNA) where: Base-Base interactions energy: -223.279 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.286 local terms energy: -179.227722 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -14.103 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -440.456373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.456373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.656373 (E_RNA) where: Base-Base interactions energy: -218.082 where: short stacking energy: -103.920 Base-Backbone interact. energy: 3.786 local terms energy: -161.360901 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -13.624 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -426.982373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.982373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.182373 (E_RNA) where: Base-Base interactions energy: -201.302 where: short stacking energy: -88.589 Base-Backbone interact. energy: 1.507 local terms energy: -162.387249 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -15.326 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: 441 Temperature: 0.900000 Total energy: -878.396264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.396264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.596264 (E_RNA) where: Base-Base interactions energy: -552.668 where: short stacking energy: -215.710 Base-Backbone interact. energy: 0.649 local terms energy: -261.576919 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -66.272 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: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -841.006886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.006886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.206886 (E_RNA) where: Base-Base interactions energy: -513.443 where: short stacking energy: -214.759 Base-Backbone interact. energy: -0.351 local terms energy: -262.412865 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -74.081 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -817.133772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.133772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.133772 (E_RNA) where: Base-Base interactions energy: -507.242 where: short stacking energy: -223.897 Base-Backbone interact. energy: -0.393 local terms energy: -246.498677 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: -63.000 (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: 441 Temperature: 1.050000 Total energy: -727.097666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.097666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.297666 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -181.352 Base-Backbone interact. energy: -0.064 local terms energy: -240.916962 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -57.841 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -661.220723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.220723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.220723 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -177.635 Base-Backbone interact. energy: -1.237 local terms energy: -222.996992 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -53.109 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -597.053336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.053336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.053336 (E_RNA) where: Base-Base interactions energy: -313.505 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.530 local terms energy: -220.018287 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: -63.000 (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: 441 Temperature: 1.200000 Total energy: -594.063760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.063760 (E_RNA) where: Base-Base interactions energy: -351.823 where: short stacking energy: -130.695 Base-Backbone interact. energy: -0.563 local terms energy: -178.677555 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: -63.000 (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: 441 Temperature: 1.250000 Total energy: -470.352971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.352971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.352971 (E_RNA) where: Base-Base interactions energy: -239.076 where: short stacking energy: -113.869 Base-Backbone interact. energy: 2.843 local terms energy: -171.119969 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: -63.000 (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: 441 Temperature: 1.300000 Total energy: -436.083495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.083495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.083495 (E_RNA) where: Base-Base interactions energy: -222.128 where: short stacking energy: -104.668 Base-Backbone interact. energy: -0.924 local terms energy: -150.030795 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: -63.000 (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: 441 Temperature: 1.350000 Total energy: -450.490769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.490769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490769 (E_RNA) where: Base-Base interactions energy: -219.286 where: short stacking energy: -100.858 Base-Backbone interact. energy: 1.191 local terms energy: -169.396515 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: -63.000 (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: 442 Temperature: 0.900000 Total energy: -885.564243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.564243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.764243 (E_RNA) where: Base-Base interactions energy: -562.080 where: short stacking energy: -223.090 Base-Backbone interact. energy: 0.538 local terms energy: -259.221995 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -65.671 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -837.654921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.654921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.654921 (E_RNA) where: Base-Base interactions energy: -510.502 where: short stacking energy: -224.207 Base-Backbone interact. energy: -0.313 local terms energy: -263.840610 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -77.945 Dist. restrs. and SS energy: -63.000 (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: 442 Temperature: 1.000000 Total energy: -804.080033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.080033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.080033 (E_RNA) where: Base-Base interactions energy: -491.714 where: short stacking energy: -214.402 Base-Backbone interact. energy: -0.682 local terms energy: -248.683888 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: -63.000 (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: 442 Temperature: 1.050000 Total energy: -729.033808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.033808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.833808 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -187.687 Base-Backbone interact. energy: 0.491 local terms energy: -227.014457 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: -61.200 (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: -676.126962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.126962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.126962 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.800 local terms energy: -210.532174 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -57.551 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: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -573.186906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.186906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.386906 (E_RNA) where: Base-Base interactions energy: -312.412 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.274 local terms energy: -195.700344 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -44.734 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -582.119640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.119640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.919640 (E_RNA) where: Base-Base interactions energy: -347.893 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.896 local terms energy: -172.130780 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: -61.200 (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: 442 Temperature: 1.250000 Total energy: -484.278788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.278788 (E_RNA) where: Base-Base interactions energy: -245.498 where: short stacking energy: -123.385 Base-Backbone interact. energy: -0.348 local terms energy: -175.432526 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: -63.000 (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: 442 Temperature: 1.300000 Total energy: -466.783013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.783013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.783013 (E_RNA) where: Base-Base interactions energy: -240.629 where: short stacking energy: -104.027 Base-Backbone interact. energy: 0.458 local terms energy: -163.612731 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: -63.000 (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: 442 Temperature: 1.350000 Total energy: -447.942462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.942462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.942462 (E_RNA) where: Base-Base interactions energy: -239.505 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.986 local terms energy: -144.450847 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: -63.000 (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: 443 Temperature: 0.900000 Total energy: -876.779263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.779263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.979263 (E_RNA) where: Base-Base interactions energy: -569.173 where: short stacking energy: -226.250 Base-Backbone interact. energy: -1.167 local terms energy: -241.639521 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -62.332 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: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -827.753220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.753220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.953220 (E_RNA) where: Base-Base interactions energy: -517.481 where: short stacking energy: -230.758 Base-Backbone interact. energy: -1.422 local terms energy: -244.049812 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -74.719 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -803.560697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.560697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.760697 (E_RNA) where: Base-Base interactions energy: -495.203 where: short stacking energy: -213.286 Base-Backbone interact. energy: -0.365 local terms energy: -243.192572 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -67.341 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -697.779630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.779630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.779630 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -192.782 Base-Backbone interact. energy: -0.111 local terms energy: -230.747986 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -52.703 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -699.505871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.505871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.505871 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -187.262 Base-Backbone interact. energy: -1.510 local terms energy: -239.972355 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: -63.000 (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: 443 Temperature: 1.150000 Total energy: -628.842071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.842071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.042071 (E_RNA) where: Base-Base interactions energy: -374.537 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.789 local terms energy: -188.715582 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -32.357 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -555.447956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.447956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.447956 (E_RNA) where: Base-Base interactions energy: -296.046 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.282 local terms energy: -196.120166 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: -63.000 (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: -516.749124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.749124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.749124 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.627 local terms energy: -185.102519 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: -63.000 (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: 443 Temperature: 1.300000 Total energy: -449.176937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.176937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.576937 (E_RNA) where: Base-Base interactions energy: -220.101 where: short stacking energy: -107.469 Base-Backbone interact. energy: 1.419 local terms energy: -172.894857 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -24.532 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -444.587535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.587535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.787535 (E_RNA) where: Base-Base interactions energy: -225.681 where: short stacking energy: -98.911 Base-Backbone interact. energy: -0.449 local terms energy: -153.656645 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -15.122 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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -859.196598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.196598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.396598 (E_RNA) where: Base-Base interactions energy: -540.843 where: short stacking energy: -229.566 Base-Backbone interact. energy: -0.201 local terms energy: -253.353161 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -76.374 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: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -876.553039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.553039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.753039 (E_RNA) where: Base-Base interactions energy: -564.229 where: short stacking energy: -225.322 Base-Backbone interact. energy: 1.216 local terms energy: -248.739567 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -68.766 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: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -815.834979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.834979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.034979 (E_RNA) where: Base-Base interactions energy: -486.107 where: short stacking energy: -225.470 Base-Backbone interact. energy: -1.020 local terms energy: -263.907864 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -74.079 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: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -715.022921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.022921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.822921 (E_RNA) where: Base-Base interactions energy: -459.199 where: short stacking energy: -199.692 Base-Backbone interact. energy: -0.605 local terms energy: -221.019394 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -54.420 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: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -665.084176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.084176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284176 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.588 local terms energy: -194.375028 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -43.948 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: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -670.442894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.442894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442894 (E_RNA) where: Base-Base interactions energy: -393.117 where: short stacking energy: -170.410 Base-Backbone interact. energy: 2.017 local terms energy: -216.342212 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: -63.000 (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: 444 Temperature: 1.200000 Total energy: -531.943221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.943221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.943221 (E_RNA) where: Base-Base interactions energy: -291.296 where: short stacking energy: -135.003 Base-Backbone interact. energy: 0.749 local terms energy: -178.396052 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -536.625161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.625161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.625161 (E_RNA) where: Base-Base interactions energy: -297.879 where: short stacking energy: -117.809 Base-Backbone interact. energy: 0.842 local terms energy: -176.587868 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: -63.000 (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: 444 Temperature: 1.300000 Total energy: -431.886469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.886469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.086469 (E_RNA) where: Base-Base interactions energy: -209.151 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.219 local terms energy: -157.716553 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -7.662 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -449.639601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.639601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.239601 (E_RNA) where: Base-Base interactions energy: -225.494 where: short stacking energy: -112.779 Base-Backbone interact. energy: 0.408 local terms energy: -165.153843 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -21.358 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -838.864423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.864423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.064423 (E_RNA) where: Base-Base interactions energy: -505.529 where: short stacking energy: -219.359 Base-Backbone interact. energy: -0.498 local terms energy: -268.037635 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -67.646 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: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -875.815466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.815466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.815466 (E_RNA) where: Base-Base interactions energy: -557.152 where: short stacking energy: -219.132 Base-Backbone interact. energy: -0.776 local terms energy: -254.887402 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: -63.000 (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: 445 Temperature: 1.000000 Total energy: -811.256029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.256029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.456029 (E_RNA) where: Base-Base interactions energy: -512.329 where: short stacking energy: -218.191 Base-Backbone interact. energy: -0.785 local terms energy: -233.341634 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -70.581 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -734.276939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.276939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.276939 (E_RNA) where: Base-Base interactions energy: -479.075 where: short stacking energy: -200.406 Base-Backbone interact. energy: -1.372 local terms energy: -217.829396 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -61.993 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: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -696.584643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.584643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.784643 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -187.771 Base-Backbone interact. energy: -0.029 local terms energy: -231.473614 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -62.112 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -669.169397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.169397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.969397 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.197 local terms energy: -221.123707 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: -61.200 (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: 445 Temperature: 1.200000 Total energy: -547.537564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.737564 (E_RNA) where: Base-Base interactions energy: -304.946 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.567 local terms energy: -177.224893 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -24.683 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: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -472.468810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.468810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.468810 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -91.146 Base-Backbone interact. energy: 0.409 local terms energy: -175.808704 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -523.747760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.747760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.747760 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -127.021 Base-Backbone interact. energy: 0.036 local terms energy: -167.617729 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: -63.000 (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: 445 Temperature: 1.350000 Total energy: -450.351223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.351223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.551223 (E_RNA) where: Base-Base interactions energy: -244.848 where: short stacking energy: -115.952 Base-Backbone interact. energy: 0.685 local terms energy: -141.388098 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -20.213 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: 446 Temperature: 0.900000 Total energy: -886.084338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.084338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.284338 (E_RNA) where: Base-Base interactions energy: -573.546 where: short stacking energy: -225.746 Base-Backbone interact. energy: 1.161 local terms energy: -248.899772 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -65.940 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -827.493825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.493825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.693825 (E_RNA) where: Base-Base interactions energy: -506.825 where: short stacking energy: -230.350 Base-Backbone interact. energy: -0.045 local terms energy: -255.823657 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -69.272 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: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -811.080326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.080326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.280326 (E_RNA) where: Base-Base interactions energy: -506.885 where: short stacking energy: -220.163 Base-Backbone interact. energy: -0.895 local terms energy: -238.499441 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -66.146 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -703.348709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.348709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.948709 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -187.186 Base-Backbone interact. energy: -0.434 local terms energy: -230.322164 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -60.691 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: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -690.425825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.425825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.425825 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.144 local terms energy: -218.696251 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: -63.000 (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: 446 Temperature: 1.150000 Total energy: -639.724208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.724208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924208 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -154.180 Base-Backbone interact. energy: -1.654 local terms energy: -221.261276 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -41.662 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -514.127650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.127650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.327650 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -129.209 Base-Backbone interact. energy: -0.678 local terms energy: -184.588038 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -26.059 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: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -463.938907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.938907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.738907 (E_RNA) where: Base-Base interactions energy: -227.517 where: short stacking energy: -107.812 Base-Backbone interact. energy: -1.067 local terms energy: -174.154526 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: -61.200 (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: 446 Temperature: 1.300000 Total energy: -476.846738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.846738 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -115.730 Base-Backbone interact. energy: 3.576 local terms energy: -149.946150 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -426.379591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.379591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.179591 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -96.696 Base-Backbone interact. energy: -1.221 local terms energy: -146.760087 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: -61.200 (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: 447 Temperature: 0.900000 Total energy: -860.695372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.695372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.895372 (E_RNA) where: Base-Base interactions energy: -547.087 where: short stacking energy: -201.032 Base-Backbone interact. energy: -1.191 local terms energy: -247.616751 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -58.849 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: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -833.180842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.180842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.380842 (E_RNA) where: Base-Base interactions energy: -516.639 where: short stacking energy: -228.579 Base-Backbone interact. energy: -0.785 local terms energy: -250.956539 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -78.806 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: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -796.044317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.044317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.244317 (E_RNA) where: Base-Base interactions energy: -480.597 where: short stacking energy: -204.101 Base-Backbone interact. energy: -0.852 local terms energy: -249.795401 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -72.952 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -713.064188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.064188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.864188 (E_RNA) where: Base-Base interactions energy: -466.038 where: short stacking energy: -183.274 Base-Backbone interact. energy: 2.689 local terms energy: -215.515703 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -57.480 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: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -732.738248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.738248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.938248 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -214.118 Base-Backbone interact. energy: -2.344 local terms energy: -228.911618 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -64.706 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: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -664.191181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.191181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191181 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -182.981 Base-Backbone interact. energy: -0.301 local terms energy: -217.615125 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: -63.000 (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: -481.934021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.934021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.134021 (E_RNA) where: Base-Base interactions energy: -246.384 where: short stacking energy: -114.916 Base-Backbone interact. energy: 1.526 local terms energy: -181.275968 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -28.073 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -474.910825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.910825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.510825 (E_RNA) where: Base-Base interactions energy: -246.325 where: short stacking energy: -124.117 Base-Backbone interact. energy: -1.146 local terms energy: -168.039074 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -17.642 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -511.143499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.343499 (E_RNA) where: Base-Base interactions energy: -280.997 where: short stacking energy: -110.092 Base-Backbone interact. energy: -1.060 local terms energy: -164.287116 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -19.240 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -421.150312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.150312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.150312 (E_RNA) where: Base-Base interactions energy: -214.379 where: short stacking energy: -88.972 Base-Backbone interact. energy: 6.374 local terms energy: -150.145899 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: -63.000 (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: 448 Temperature: 0.900000 Total energy: -859.437972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.437972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.437972 (E_RNA) where: Base-Base interactions energy: -545.951 where: short stacking energy: -200.420 Base-Backbone interact. energy: -0.964 local terms energy: -249.523129 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -59.595 Dist. restrs. and SS energy: -63.000 (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: 448 Temperature: 0.950000 Total energy: -832.203543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.203543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.403543 (E_RNA) where: Base-Base interactions energy: -521.685 where: short stacking energy: -215.968 Base-Backbone interact. energy: -1.659 local terms energy: -244.059898 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -77.388 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: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -791.420569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.420569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.620569 (E_RNA) where: Base-Base interactions energy: -483.966 where: short stacking energy: -215.681 Base-Backbone interact. energy: -0.534 local terms energy: -242.120401 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -68.512 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -721.614613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.614613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.614613 (E_RNA) where: Base-Base interactions energy: -451.201 where: short stacking energy: -193.359 Base-Backbone interact. energy: -0.709 local terms energy: -233.703651 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -58.709 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -731.377520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.377520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.577520 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -193.796 Base-Backbone interact. energy: -0.099 local terms energy: -233.813350 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -52.323 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -642.664500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.664500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664500 (E_RNA) where: Base-Base interactions energy: -374.228 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.314 local terms energy: -205.123173 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: -63.000 (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: 448 Temperature: 1.200000 Total energy: -482.558809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.558809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.758809 (E_RNA) where: Base-Base interactions energy: -253.322 where: short stacking energy: -124.194 Base-Backbone interact. energy: 1.040 local terms energy: -165.476852 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -32.089 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: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -496.136495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.136495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.136495 (E_RNA) where: Base-Base interactions energy: -263.585 where: short stacking energy: -119.597 Base-Backbone interact. energy: 2.193 local terms energy: -171.744754 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: -63.000 (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: 448 Temperature: 1.300000 Total energy: -500.396603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.396603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.596603 (E_RNA) where: Base-Base interactions energy: -265.311 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.930 local terms energy: -169.355658 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -17.513 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -455.026529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.026529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.226529 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -103.681 Base-Backbone interact. energy: -1.129 local terms energy: -145.767720 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -7.391 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: 449 Temperature: 0.900000 Total energy: -868.122740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.122740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.322740 (E_RNA) where: Base-Base interactions energy: -551.225 where: short stacking energy: -217.143 Base-Backbone interact. energy: -0.105 local terms energy: -251.992599 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -61.924 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: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -851.918837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.918837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.118837 (E_RNA) where: Base-Base interactions energy: -537.357 where: short stacking energy: -233.497 Base-Backbone interact. energy: -1.355 local terms energy: -248.407192 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -73.695 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -792.617619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.617619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.817619 (E_RNA) where: Base-Base interactions energy: -500.641 where: short stacking energy: -218.895 Base-Backbone interact. energy: -0.646 local terms energy: -226.530733 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -66.357 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -767.775986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.775986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.775986 (E_RNA) where: Base-Base interactions energy: -495.549 where: short stacking energy: -198.973 Base-Backbone interact. energy: -1.527 local terms energy: -234.700260 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -63.063 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: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -738.747582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.747582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.947582 (E_RNA) where: Base-Base interactions energy: -450.213 where: short stacking energy: -200.810 Base-Backbone interact. energy: -0.490 local terms energy: -223.245027 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -65.839 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -627.951986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.951986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.751986 (E_RNA) where: Base-Base interactions energy: -364.234 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.908 local terms energy: -201.610243 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: -61.200 (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: 449 Temperature: 1.200000 Total energy: -503.222735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.222735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.422735 (E_RNA) where: Base-Base interactions energy: -265.637 where: short stacking energy: -132.147 Base-Backbone interact. energy: 0.521 local terms energy: -173.306385 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -26.119 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: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -456.882906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.882906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.882906 (E_RNA) where: Base-Base interactions energy: -233.246 where: short stacking energy: -107.123 Base-Backbone interact. energy: 1.102 local terms energy: -161.738047 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: -63.000 (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: 449 Temperature: 1.300000 Total energy: -462.950156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.950156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.150156 (E_RNA) where: Base-Base interactions energy: -218.837 where: short stacking energy: -107.522 Base-Backbone interact. energy: 0.196 local terms energy: -179.508711 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -29.182 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -451.864362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.864362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.664362 (E_RNA) where: Base-Base interactions energy: -237.519 where: short stacking energy: -102.012 Base-Backbone interact. energy: -1.938 local terms energy: -151.207933 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: -61.200 (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: 450 Temperature: 0.900000 Total energy: -850.603983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.603983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.803983 (E_RNA) where: Base-Base interactions energy: -529.039 where: short stacking energy: -216.478 Base-Backbone interact. energy: -0.143 local terms energy: -256.622211 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -73.504 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -863.666116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.666116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.866116 (E_RNA) where: Base-Base interactions energy: -548.239 where: short stacking energy: -221.977 Base-Backbone interact. energy: -0.070 local terms energy: -250.557021 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -66.042 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: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -782.654585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.654585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.854585 (E_RNA) where: Base-Base interactions energy: -488.069 where: short stacking energy: -208.942 Base-Backbone interact. energy: 0.138 local terms energy: -229.923856 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -66.967 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -726.349033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.349033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.149033 (E_RNA) where: Base-Base interactions energy: -466.659 where: short stacking energy: -190.940 Base-Backbone interact. energy: -0.501 local terms energy: -224.989479 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -57.478 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: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -751.841736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.841736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.641736 (E_RNA) where: Base-Base interactions energy: -463.048 where: short stacking energy: -209.917 Base-Backbone interact. energy: -0.817 local terms energy: -226.776689 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: -61.200 (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: 450 Temperature: 1.150000 Total energy: -642.271796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.271796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871796 (E_RNA) where: Base-Base interactions energy: -377.820 where: short stacking energy: -165.784 Base-Backbone interact. energy: -1.038 local terms energy: -204.014022 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -41.937 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -504.543662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.543662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.343662 (E_RNA) where: Base-Base interactions energy: -268.124 where: short stacking energy: -108.512 Base-Backbone interact. energy: 2.430 local terms energy: -177.649224 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: -61.200 (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: -470.193661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.193661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.393661 (E_RNA) where: Base-Base interactions energy: -237.152 where: short stacking energy: -110.539 Base-Backbone interact. energy: 1.144 local terms energy: -169.385540 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -17.422 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -466.775448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.775448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.775448 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -109.836 Base-Backbone interact. energy: -0.392 local terms energy: -171.227960 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: -63.000 (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: 450 Temperature: 1.350000 Total energy: -440.846758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.846758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046758 (E_RNA) where: Base-Base interactions energy: -234.750 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.257 local terms energy: -141.040323 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -18.847 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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -848.191643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.191643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.391643 (E_RNA) where: Base-Base interactions energy: -520.850 where: short stacking energy: -217.769 Base-Backbone interact. energy: -0.384 local terms energy: -262.157586 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -71.146 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: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -844.449299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.449299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.649299 (E_RNA) where: Base-Base interactions energy: -517.868 where: short stacking energy: -212.235 Base-Backbone interact. energy: -1.884 local terms energy: -259.896768 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -66.079 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: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -766.099848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.099848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.299848 (E_RNA) where: Base-Base interactions energy: -465.724 where: short stacking energy: -190.693 Base-Backbone interact. energy: -0.198 local terms energy: -235.377925 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -55.492 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -739.648428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.648428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.648428 (E_RNA) where: Base-Base interactions energy: -466.790 where: short stacking energy: -194.394 Base-Backbone interact. energy: -0.494 local terms energy: -236.364705 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -59.238 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: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -729.816773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.816773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.816773 (E_RNA) where: Base-Base interactions energy: -447.568 where: short stacking energy: -199.319 Base-Backbone interact. energy: 0.487 local terms energy: -219.734996 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: -63.000 (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: 451 Temperature: 1.150000 Total energy: -660.280265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.280265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480265 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -168.248 Base-Backbone interact. energy: 1.851 local terms energy: -190.233583 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -41.081 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: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -504.562805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.562805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.562805 (E_RNA) where: Base-Base interactions energy: -266.610 where: short stacking energy: -118.024 Base-Backbone interact. energy: -1.709 local terms energy: -173.243952 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -477.601590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.801590 (E_RNA) where: Base-Base interactions energy: -261.503 where: short stacking energy: -118.551 Base-Backbone interact. energy: 0.394 local terms energy: -151.692115 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -18.267 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: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -453.901375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.901375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.101375 (E_RNA) where: Base-Base interactions energy: -248.314 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.527 local terms energy: -140.260120 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -15.519 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: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -449.504263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.504263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.704263 (E_RNA) where: Base-Base interactions energy: -210.859 where: short stacking energy: -96.521 Base-Backbone interact. energy: 6.830 local terms energy: -180.675012 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -22.370 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: 452 Temperature: 0.900000 Total energy: -877.746362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.746362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.946362 (E_RNA) where: Base-Base interactions energy: -565.221 where: short stacking energy: -229.773 Base-Backbone interact. energy: 0.434 local terms energy: -248.159968 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -66.232 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -815.755651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.755651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.755651 (E_RNA) where: Base-Base interactions energy: -511.390 where: short stacking energy: -215.035 Base-Backbone interact. energy: -0.435 local terms energy: -240.930620 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: -63.000 (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: 452 Temperature: 1.000000 Total energy: -766.534097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.534097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.534097 (E_RNA) where: Base-Base interactions energy: -450.991 where: short stacking energy: -214.819 Base-Backbone interact. energy: -0.474 local terms energy: -252.069262 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: -63.000 (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: 452 Temperature: 1.050000 Total energy: -750.142845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.142845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.142845 (E_RNA) where: Base-Base interactions energy: -487.794 where: short stacking energy: -197.297 Base-Backbone interact. energy: 0.013 local terms energy: -226.362228 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -62.907 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: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -730.769412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.769412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.969412 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -196.022 Base-Backbone interact. energy: 0.800 local terms energy: -227.835839 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -65.116 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -666.051702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.051702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.251702 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.210 local terms energy: -208.820664 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -52.332 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -478.549858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.549858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.549858 (E_RNA) where: Base-Base interactions energy: -251.690 where: short stacking energy: -104.590 Base-Backbone interact. energy: 0.482 local terms energy: -164.341922 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -481.610668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.610668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.810668 (E_RNA) where: Base-Base interactions energy: -242.181 where: short stacking energy: -106.258 Base-Backbone interact. energy: -0.607 local terms energy: -174.022260 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -20.088 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -474.058736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.058736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.258736 (E_RNA) where: Base-Base interactions energy: -240.712 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.375 local terms energy: -168.171530 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -27.768 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: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -446.174638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.174638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.374638 (E_RNA) where: Base-Base interactions energy: -209.746 where: short stacking energy: -100.896 Base-Backbone interact. energy: 1.276 local terms energy: -172.904529 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -11.918 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: 453 Temperature: 0.900000 Total energy: -845.818041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.818041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.018041 (E_RNA) where: Base-Base interactions energy: -538.311 where: short stacking energy: -229.325 Base-Backbone interact. energy: 0.021 local terms energy: -242.727768 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -67.839 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: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -835.592749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.592749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.792749 (E_RNA) where: Base-Base interactions energy: -504.326 where: short stacking energy: -218.482 Base-Backbone interact. energy: 0.129 local terms energy: -266.596459 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -69.945 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -764.260987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.260987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.460987 (E_RNA) where: Base-Base interactions energy: -459.480 where: short stacking energy: -209.759 Base-Backbone interact. energy: -0.632 local terms energy: -239.348406 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -61.221 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: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -745.077308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.077308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.277308 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -203.321 Base-Backbone interact. energy: -0.823 local terms energy: -251.792299 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -64.226 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -694.174293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.174293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.974293 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -187.857 Base-Backbone interact. energy: -0.918 local terms energy: -217.167425 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -63.059 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: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -668.077913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.077913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.077913 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -179.018 Base-Backbone interact. energy: 1.039 local terms energy: -207.429224 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: -63.000 (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: 453 Temperature: 1.200000 Total energy: -508.775396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.775396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.775396 (E_RNA) where: Base-Base interactions energy: -267.264 where: short stacking energy: -121.198 Base-Backbone interact. energy: -1.000 local terms energy: -177.511430 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: -63.000 (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: 453 Temperature: 1.250000 Total energy: -486.604299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.604299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.804299 (E_RNA) where: Base-Base interactions energy: -260.363 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.828 local terms energy: -160.614134 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -22.195 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -452.047557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.247557 (E_RNA) where: Base-Base interactions energy: -215.768 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.441 local terms energy: -171.038348 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -11.605 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -425.053788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.053788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.253788 (E_RNA) where: Base-Base interactions energy: -214.432 where: short stacking energy: -95.886 Base-Backbone interact. energy: 3.808 local terms energy: -149.630150 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -9.785 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: 454 Temperature: 0.900000 Total energy: -871.815884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.815884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.815884 (E_RNA) where: Base-Base interactions energy: -551.076 where: short stacking energy: -227.376 Base-Backbone interact. energy: -0.980 local terms energy: -256.760542 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: -63.000 (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: 454 Temperature: 0.950000 Total energy: -827.665974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.665974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.865974 (E_RNA) where: Base-Base interactions energy: -523.999 where: short stacking energy: -236.068 Base-Backbone interact. energy: -0.407 local terms energy: -238.459923 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -73.415 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -763.965572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.965572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.965572 (E_RNA) where: Base-Base interactions energy: -451.171 where: short stacking energy: -206.122 Base-Backbone interact. energy: -0.279 local terms energy: -249.515859 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -66.956 Dist. restrs. and SS energy: -63.000 (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: 454 Temperature: 1.050000 Total energy: -740.590026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.590026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.790026 (E_RNA) where: Base-Base interactions energy: -444.531 where: short stacking energy: -191.728 Base-Backbone interact. energy: -0.574 local terms energy: -230.685178 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -59.444 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -682.162079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.162079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.162079 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -194.805 Base-Backbone interact. energy: -1.249 local terms energy: -217.289848 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -47.042 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: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -677.106685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.106685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.306685 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -162.958 Base-Backbone interact. energy: -1.884 local terms energy: -206.891233 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -47.091 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: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -494.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.644012 (E_RNA) where: Base-Base interactions energy: -247.754 where: short stacking energy: -106.463 Base-Backbone interact. energy: -0.340 local terms energy: -186.550725 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -25.280 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -479.630479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.630479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.830479 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -114.327 Base-Backbone interact. energy: 2.918 local terms energy: -177.970024 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -26.424 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -457.018835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.018835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.818835 (E_RNA) where: Base-Base interactions energy: -232.303 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.640 local terms energy: -162.875465 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: -61.200 (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: 454 Temperature: 1.350000 Total energy: -415.176157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.176157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.176157 (E_RNA) where: Base-Base interactions energy: -197.315 where: short stacking energy: -83.337 Base-Backbone interact. energy: 0.988 local terms energy: -155.849592 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: -63.000 (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: 455 Temperature: 0.900000 Total energy: -870.751457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.751457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.951457 (E_RNA) where: Base-Base interactions energy: -562.020 where: short stacking energy: -219.793 Base-Backbone interact. energy: -0.547 local terms energy: -243.384279 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -63.964 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: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -823.561063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.561063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.761063 (E_RNA) where: Base-Base interactions energy: -504.230 where: short stacking energy: -225.943 Base-Backbone interact. energy: 1.049 local terms energy: -255.580158 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -72.500 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: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -771.723211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.723211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.723211 (E_RNA) where: Base-Base interactions energy: -454.554 where: short stacking energy: -222.363 Base-Backbone interact. energy: -1.139 local terms energy: -253.029627 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -77.112 Dist. restrs. and SS energy: -63.000 (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: 455 Temperature: 1.050000 Total energy: -769.694822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.694822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.894822 (E_RNA) where: Base-Base interactions energy: -479.041 where: short stacking energy: -197.279 Base-Backbone interact. energy: -0.816 local terms energy: -225.038285 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -54.999 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: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -684.945573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.945573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.945573 (E_RNA) where: Base-Base interactions energy: -451.348 where: short stacking energy: -189.216 Base-Backbone interact. energy: -0.408 local terms energy: -197.189970 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -44.253 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: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -667.539727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.539727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339727 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.744 local terms energy: -210.684701 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: -61.200 (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: 455 Temperature: 1.200000 Total energy: -492.794938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.794938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.994938 (E_RNA) where: Base-Base interactions energy: -235.589 where: short stacking energy: -117.131 Base-Backbone interact. energy: 3.088 local terms energy: -195.493960 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -28.012 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -462.467621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.467621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.667621 (E_RNA) where: Base-Base interactions energy: -239.003 where: short stacking energy: -120.936 Base-Backbone interact. energy: -0.847 local terms energy: -157.817891 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -13.087 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -464.888504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.888504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.888504 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -108.308 Base-Backbone interact. energy: 4.406 local terms energy: -160.706787 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: -63.000 (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: 455 Temperature: 1.350000 Total energy: -452.304633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.304633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104633 (E_RNA) where: Base-Base interactions energy: -237.501 where: short stacking energy: -105.081 Base-Backbone interact. energy: 1.263 local terms energy: -154.866676 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: -61.200 (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: 456 Temperature: 0.900000 Total energy: -876.241255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.241255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.441255 (E_RNA) where: Base-Base interactions energy: -563.651 where: short stacking energy: -225.596 Base-Backbone interact. energy: -0.803 local terms energy: -246.987539 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -62.323 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -826.288622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.288622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.488622 (E_RNA) where: Base-Base interactions energy: -506.804 where: short stacking energy: -214.560 Base-Backbone interact. energy: -1.375 local terms energy: -253.309222 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -70.167 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -773.219469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.219469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.419469 (E_RNA) where: Base-Base interactions energy: -459.842 where: short stacking energy: -205.834 Base-Backbone interact. energy: -0.324 local terms energy: -248.253861 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -63.870 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -760.043371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.043371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.043371 (E_RNA) where: Base-Base interactions energy: -463.862 where: short stacking energy: -194.642 Base-Backbone interact. energy: -0.988 local terms energy: -232.192879 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -697.691447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.691447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.891447 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -168.694 Base-Backbone interact. energy: -1.580 local terms energy: -209.375251 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -47.954 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -660.434048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.434048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.434048 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -180.345 Base-Backbone interact. energy: 0.916 local terms energy: -220.575334 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -53.697 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -523.426796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.426796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626796 (E_RNA) where: Base-Base interactions energy: -286.076 where: short stacking energy: -120.319 Base-Backbone interact. energy: -1.046 local terms energy: -171.504669 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -24.890 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: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -469.662303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.662303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862303 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -93.749 Base-Backbone interact. energy: 4.222 local terms energy: -159.121896 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -9.828 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -448.341784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.341784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.541784 (E_RNA) where: Base-Base interactions energy: -238.384 where: short stacking energy: -102.083 Base-Backbone interact. energy: -1.124 local terms energy: -144.033784 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -16.197 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -435.345552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.345552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345552 (E_RNA) where: Base-Base interactions energy: -222.899 where: short stacking energy: -88.450 Base-Backbone interact. energy: -0.833 local terms energy: -148.613522 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -13.777 Dist. restrs. and SS energy: -63.000 (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: 457 Temperature: 0.900000 Total energy: -879.373009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.373009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.373009 (E_RNA) where: Base-Base interactions energy: -576.329 where: short stacking energy: -233.025 Base-Backbone interact. energy: -0.382 local terms energy: -239.662306 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: -63.000 (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: 457 Temperature: 0.950000 Total energy: -814.519588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.519588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.719588 (E_RNA) where: Base-Base interactions energy: -499.551 where: short stacking energy: -200.010 Base-Backbone interact. energy: -0.257 local terms energy: -249.911200 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -56.150 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -788.425072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.425072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.625072 (E_RNA) where: Base-Base interactions energy: -482.966 where: short stacking energy: -230.836 Base-Backbone interact. energy: 0.501 local terms energy: -241.160101 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -71.103 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: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -745.128933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.128933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.328933 (E_RNA) where: Base-Base interactions energy: -457.339 where: short stacking energy: -205.276 Base-Backbone interact. energy: 1.641 local terms energy: -224.630798 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -56.824 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: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -686.656202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.656202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.656202 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -172.696 Base-Backbone interact. energy: -1.425 local terms energy: -224.996880 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: -63.000 (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: 457 Temperature: 1.150000 Total energy: -626.052910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.052910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852910 (E_RNA) where: Base-Base interactions energy: -396.230 where: short stacking energy: -160.571 Base-Backbone interact. energy: -2.091 local terms energy: -193.532418 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -45.472 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: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -498.298901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.298901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.298901 (E_RNA) where: Base-Base interactions energy: -258.127 where: short stacking energy: -122.241 Base-Backbone interact. energy: -1.198 local terms energy: -175.973619 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -500.177921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.177921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.177921 (E_RNA) where: Base-Base interactions energy: -271.064 where: short stacking energy: -140.318 Base-Backbone interact. energy: -1.328 local terms energy: -164.785320 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: -63.000 (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: 457 Temperature: 1.300000 Total energy: -436.646743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.646743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.646743 (E_RNA) where: Base-Base interactions energy: -221.959 where: short stacking energy: -105.960 Base-Backbone interact. energy: 1.289 local terms energy: -152.976647 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: -63.000 (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: 457 Temperature: 1.350000 Total energy: -420.615505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.615505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.615505 (E_RNA) where: Base-Base interactions energy: -210.363 where: short stacking energy: -87.808 Base-Backbone interact. energy: 0.680 local terms energy: -147.932300 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: -63.000 (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: 458 Temperature: 0.900000 Total energy: -871.751161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.751161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.951161 (E_RNA) where: Base-Base interactions energy: -556.731 where: short stacking energy: -234.787 Base-Backbone interact. energy: -0.089 local terms energy: -250.130802 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -65.459 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: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -828.260170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.260170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.060170 (E_RNA) where: Base-Base interactions energy: -519.195 where: short stacking energy: -218.286 Base-Backbone interact. energy: -0.885 local terms energy: -246.979427 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: -61.200 (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: 458 Temperature: 1.000000 Total energy: -766.613539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.613539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.813539 (E_RNA) where: Base-Base interactions energy: -449.736 where: short stacking energy: -213.346 Base-Backbone interact. energy: -0.049 local terms energy: -252.028229 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -74.243 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: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -737.029215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.029215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.229215 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -188.509 Base-Backbone interact. energy: 1.200 local terms energy: -245.477960 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -62.216 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -702.360601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.360601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.360601 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -179.669 Base-Backbone interact. energy: -2.080 local terms energy: -206.772101 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: -63.000 (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: 458 Temperature: 1.150000 Total energy: -641.798914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.798914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.798914 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -174.868 Base-Backbone interact. energy: -1.178 local terms energy: -199.462220 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -44.566 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -485.150190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.150190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.150190 (E_RNA) where: Base-Base interactions energy: -235.923 where: short stacking energy: -113.370 Base-Backbone interact. energy: -0.644 local terms energy: -185.583391 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: -63.000 (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: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -460.341825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.341825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.541825 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -90.852 Base-Backbone interact. energy: -1.866 local terms energy: -172.388243 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -6.405 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -432.180483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.780483 (E_RNA) where: Base-Base interactions energy: -221.791 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.388 local terms energy: -150.600863 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -11.468 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -438.983395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.983395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.983395 (E_RNA) where: Base-Base interactions energy: -219.585 where: short stacking energy: -101.925 Base-Backbone interact. energy: 0.879 local terms energy: -157.277270 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: -63.000 (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: 459 Temperature: 0.900000 Total energy: -877.633412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.633412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.833412 (E_RNA) where: Base-Base interactions energy: -564.276 where: short stacking energy: -232.321 Base-Backbone interact. energy: -0.483 local terms energy: -248.074679 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -74.664 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: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -830.665971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.665971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.465971 (E_RNA) where: Base-Base interactions energy: -527.608 where: short stacking energy: -225.986 Base-Backbone interact. energy: 3.182 local terms energy: -245.040232 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: -61.200 (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: 459 Temperature: 1.000000 Total energy: -772.013521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.013521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.213521 (E_RNA) where: Base-Base interactions energy: -465.681 where: short stacking energy: -210.312 Base-Backbone interact. energy: 1.075 local terms energy: -242.607263 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -65.126 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -732.415366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.415366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.615366 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -185.409 Base-Backbone interact. energy: -0.807 local terms energy: -223.796166 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -56.979 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -714.926005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.926005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.126005 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -170.190 Base-Backbone interact. energy: -1.152 local terms energy: -237.797864 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -60.430 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -631.258386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.258386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.258386 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -174.580 Base-Backbone interact. energy: -1.776 local terms energy: -203.347201 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -40.101 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: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -515.535705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.535705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.735705 (E_RNA) where: Base-Base interactions energy: -279.934 where: short stacking energy: -123.918 Base-Backbone interact. energy: 4.561 local terms energy: -175.362960 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -27.538 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: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -484.820166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.820166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.020166 (E_RNA) where: Base-Base interactions energy: -246.753 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.127 local terms energy: -173.140401 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -32.214 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -438.832131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.832131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032131 (E_RNA) where: Base-Base interactions energy: -224.045 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.867 local terms energy: -149.119946 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -19.168 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -430.724249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.724249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.724249 (E_RNA) where: Base-Base interactions energy: -205.542 where: short stacking energy: -91.073 Base-Backbone interact. energy: 3.215 local terms energy: -165.397254 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: -63.000 (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: 460 Temperature: 0.900000 Total energy: -893.454491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.454491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.454491 (E_RNA) where: Base-Base interactions energy: -566.654 where: short stacking energy: -231.996 Base-Backbone interact. energy: -1.358 local terms energy: -262.443083 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -68.480 Dist. restrs. and SS energy: -63.000 (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: 460 Temperature: 0.950000 Total energy: -848.392147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.392147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.592147 (E_RNA) where: Base-Base interactions energy: -514.592 where: short stacking energy: -230.012 Base-Backbone interact. energy: -0.452 local terms energy: -268.547780 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -73.635 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -777.406972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.406972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.606972 (E_RNA) where: Base-Base interactions energy: -464.198 where: short stacking energy: -213.284 Base-Backbone interact. energy: -1.860 local terms energy: -246.548863 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -69.039 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: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -750.777597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.777597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.977597 (E_RNA) where: Base-Base interactions energy: -459.115 where: short stacking energy: -196.134 Base-Backbone interact. energy: -0.611 local terms energy: -226.251270 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -59.610 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -689.330343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.330343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.330343 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -191.332 Base-Backbone interact. energy: -0.051 local terms energy: -213.783555 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: -63.000 (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: 460 Temperature: 1.150000 Total energy: -648.404773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.404773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.204773 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.759 local terms energy: -210.230748 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -43.086 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -552.444270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.444270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.644270 (E_RNA) where: Base-Base interactions energy: -299.642 where: short stacking energy: -142.903 Base-Backbone interact. energy: 0.112 local terms energy: -188.114016 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -33.222 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -468.585392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.585392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.785392 (E_RNA) where: Base-Base interactions energy: -246.836 where: short stacking energy: -102.584 Base-Backbone interact. energy: 2.063 local terms energy: -159.012376 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -12.557 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: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -436.487067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.487067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.687067 (E_RNA) where: Base-Base interactions energy: -195.647 where: short stacking energy: -89.875 Base-Backbone interact. energy: 3.466 local terms energy: -179.505944 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -8.980 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -428.243251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.243251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.043251 (E_RNA) where: Base-Base interactions energy: -227.474 where: short stacking energy: -100.506 Base-Backbone interact. energy: -0.523 local terms energy: -139.046544 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: -61.200 (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: 461 Temperature: 0.900000 Total energy: -881.421498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.421498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.421498 (E_RNA) where: Base-Base interactions energy: -562.063 where: short stacking energy: -231.125 Base-Backbone interact. energy: -1.325 local terms energy: -255.033236 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: -63.000 (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: 461 Temperature: 0.950000 Total energy: -832.725528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.725528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.725528 (E_RNA) where: Base-Base interactions energy: -517.722 where: short stacking energy: -205.674 Base-Backbone interact. energy: -1.686 local terms energy: -250.316815 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -67.238 Dist. restrs. and SS energy: -63.000 (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: 461 Temperature: 1.000000 Total energy: -777.608805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.608805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.608805 (E_RNA) where: Base-Base interactions energy: -466.432 where: short stacking energy: -223.613 Base-Backbone interact. energy: -0.198 local terms energy: -247.978681 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: -63.000 (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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -755.175372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.175372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.375372 (E_RNA) where: Base-Base interactions energy: -450.873 where: short stacking energy: -203.961 Base-Backbone interact. energy: -0.576 local terms energy: -238.926357 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -62.170 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: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -689.962175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.962175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.962175 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -183.360 Base-Backbone interact. energy: 1.125 local terms energy: -218.625618 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -60.409 Dist. restrs. and SS energy: -63.000 (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: 461 Temperature: 1.150000 Total energy: -545.597188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.597188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.597188 (E_RNA) where: Base-Base interactions energy: -282.089 where: short stacking energy: -128.018 Base-Backbone interact. energy: -1.405 local terms energy: -199.102438 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: -63.000 (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: 461 Temperature: 1.200000 Total energy: -612.569277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.569277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.569277 (E_RNA) where: Base-Base interactions energy: -374.471 where: short stacking energy: -160.375 Base-Backbone interact. energy: 1.525 local terms energy: -203.623587 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -44.733 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: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -530.720104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.720104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.920104 (E_RNA) where: Base-Base interactions energy: -290.894 where: short stacking energy: -121.184 Base-Backbone interact. energy: -2.341 local terms energy: -172.685473 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -29.218 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: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -462.906145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.906145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.906145 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.725 local terms energy: -152.385267 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: -63.000 (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: 461 Temperature: 1.350000 Total energy: -440.988196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.988196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.788196 (E_RNA) where: Base-Base interactions energy: -236.234 where: short stacking energy: -113.688 Base-Backbone interact. energy: -1.233 local terms energy: -142.321344 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: -61.200 (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: 462 Temperature: 0.900000 Total energy: -884.024212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.024212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.024212 (E_RNA) where: Base-Base interactions energy: -567.554 where: short stacking energy: -218.162 Base-Backbone interact. energy: -0.671 local terms energy: -252.799421 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -68.589 Dist. restrs. and SS energy: -63.000 (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: 462 Temperature: 0.950000 Total energy: -834.344070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.344070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.544070 (E_RNA) where: Base-Base interactions energy: -532.121 where: short stacking energy: -217.345 Base-Backbone interact. energy: -0.430 local terms energy: -236.992797 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -67.249 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -754.618591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.618591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.618591 (E_RNA) where: Base-Base interactions energy: -456.113 where: short stacking energy: -183.538 Base-Backbone interact. energy: -0.472 local terms energy: -235.033090 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -56.048 Dist. restrs. and SS energy: -63.000 (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: 462 Temperature: 1.050000 Total energy: -721.333832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.333832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.133832 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -171.100 Base-Backbone interact. energy: -1.243 local terms energy: -216.508854 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: -61.200 (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: 462 Temperature: 1.100000 Total energy: -725.915724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.915724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.915724 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -206.696 Base-Backbone interact. energy: -0.070 local terms energy: -234.976261 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -69.750 Dist. restrs. and SS energy: -63.000 (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: 462 Temperature: 1.150000 Total energy: -537.511545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.511545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.111545 (E_RNA) where: Base-Base interactions energy: -285.702 where: short stacking energy: -125.002 Base-Backbone interact. energy: 2.336 local terms energy: -194.745201 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -30.316 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -623.696287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.696287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.696287 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.351 local terms energy: -205.001298 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -46.302 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -508.280604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.280604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.480604 (E_RNA) where: Base-Base interactions energy: -271.022 where: short stacking energy: -108.093 Base-Backbone interact. energy: -0.450 local terms energy: -172.008680 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -15.008 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -456.214835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.214835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.214835 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -107.328 Base-Backbone interact. energy: -2.822 local terms energy: -168.303926 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -430.910379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.910379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.710379 (E_RNA) where: Base-Base interactions energy: -214.577 where: short stacking energy: -97.905 Base-Backbone interact. energy: -0.284 local terms energy: -154.849885 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: -61.200 (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: 463 Temperature: 0.900000 Total energy: -867.404263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.404263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.404263 (E_RNA) where: Base-Base interactions energy: -569.370 where: short stacking energy: -224.473 Base-Backbone interact. energy: -0.616 local terms energy: -234.418004 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: -63.000 (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: 463 Temperature: 0.950000 Total energy: -819.287121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.287121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.487121 (E_RNA) where: Base-Base interactions energy: -507.858 where: short stacking energy: -216.585 Base-Backbone interact. energy: -0.506 local terms energy: -246.122492 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -67.955 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -748.456041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.456041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.656041 (E_RNA) where: Base-Base interactions energy: -461.310 where: short stacking energy: -194.917 Base-Backbone interact. energy: 2.074 local terms energy: -224.419465 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -57.917 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: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -750.041421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.041421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.241421 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -211.504 Base-Backbone interact. energy: -1.020 local terms energy: -239.018129 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -65.385 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -747.937342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.937342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.137342 (E_RNA) where: Base-Base interactions energy: -443.665 where: short stacking energy: -202.143 Base-Backbone interact. energy: -0.161 local terms energy: -239.311456 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -68.213 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -657.846908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.846908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.646908 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.191 local terms energy: -210.668104 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.711 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -520.167295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.167295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.367295 (E_RNA) where: Base-Base interactions energy: -292.615 where: short stacking energy: -133.617 Base-Backbone interact. energy: -0.226 local terms energy: -162.526541 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -25.393 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -468.737592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.737592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.937592 (E_RNA) where: Base-Base interactions energy: -240.543 where: short stacking energy: -118.222 Base-Backbone interact. energy: -0.295 local terms energy: -163.099717 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -19.609 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -471.802275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.802275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.802275 (E_RNA) where: Base-Base interactions energy: -264.675 where: short stacking energy: -97.179 Base-Backbone interact. energy: -1.238 local terms energy: -142.889500 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -415.249763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.249763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.849763 (E_RNA) where: Base-Base interactions energy: -218.734 where: short stacking energy: -88.976 Base-Backbone interact. energy: 0.063 local terms energy: -137.178689 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -2.397 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: 464 Temperature: 0.900000 Total energy: -885.967531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.967531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.167531 (E_RNA) where: Base-Base interactions energy: -571.501 where: short stacking energy: -231.250 Base-Backbone interact. energy: 3.681 local terms energy: -253.348087 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -71.119 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: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -812.563450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.563450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.763450 (E_RNA) where: Base-Base interactions energy: -501.639 where: short stacking energy: -228.388 Base-Backbone interact. energy: -0.116 local terms energy: -246.008295 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -64.244 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -759.577962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.577962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.777962 (E_RNA) where: Base-Base interactions energy: -465.719 where: short stacking energy: -201.632 Base-Backbone interact. energy: -0.482 local terms energy: -228.576703 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -55.404 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: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -755.540448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.540448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.340448 (E_RNA) where: Base-Base interactions energy: -454.459 where: short stacking energy: -214.718 Base-Backbone interact. energy: -0.197 local terms energy: -239.684641 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: -61.200 (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: 464 Temperature: 1.100000 Total energy: -714.862151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.862151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.062151 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -187.469 Base-Backbone interact. energy: -0.803 local terms energy: -235.799759 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -62.535 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: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -625.963584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.963584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.963584 (E_RNA) where: Base-Base interactions energy: -396.761 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.960 local terms energy: -192.243179 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.376 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: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -536.780976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.780976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.980976 (E_RNA) where: Base-Base interactions energy: -281.727 where: short stacking energy: -131.753 Base-Backbone interact. energy: 0.190 local terms energy: -190.443157 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -30.532 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -476.256868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.256868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.056868 (E_RNA) where: Base-Base interactions energy: -265.632 where: short stacking energy: -100.727 Base-Backbone interact. energy: 1.070 local terms energy: -150.494831 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: -61.200 (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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -475.464559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.464559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.864559 (E_RNA) where: Base-Base interactions energy: -272.747 where: short stacking energy: -123.591 Base-Backbone interact. energy: 0.134 local terms energy: -145.250801 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -7.560 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: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -482.266314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.866314 (E_RNA) where: Base-Base interactions energy: -254.689 where: short stacking energy: -113.042 Base-Backbone interact. energy: -3.023 local terms energy: -165.153523 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -26.241 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: 465 Temperature: 0.900000 Total energy: -903.225786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.225786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.425786 (E_RNA) where: Base-Base interactions energy: -576.604 where: short stacking energy: -222.091 Base-Backbone interact. energy: 0.347 local terms energy: -262.168833 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -66.153 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: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -821.276777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.276777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.476777 (E_RNA) where: Base-Base interactions energy: -515.600 where: short stacking energy: -196.757 Base-Backbone interact. energy: 2.728 local terms energy: -243.604790 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -69.798 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: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -771.821263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.821263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.821263 (E_RNA) where: Base-Base interactions energy: -464.443 where: short stacking energy: -209.476 Base-Backbone interact. energy: -0.682 local terms energy: -243.696967 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: -63.000 (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: 465 Temperature: 1.050000 Total energy: -744.710208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.710208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.910208 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -201.794 Base-Backbone interact. energy: -1.451 local terms energy: -245.939122 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -62.662 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -741.523469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.523469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.523469 (E_RNA) where: Base-Base interactions energy: -447.384 where: short stacking energy: -206.467 Base-Backbone interact. energy: 0.350 local terms energy: -231.488916 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: -63.000 (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: 465 Temperature: 1.150000 Total energy: -634.710829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.710829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710829 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.450 local terms energy: -208.522354 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -45.042 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: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -510.620372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.620372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.620372 (E_RNA) where: Base-Base interactions energy: -288.458 where: short stacking energy: -118.635 Base-Backbone interact. energy: -1.958 local terms energy: -157.204310 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: -63.000 (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: 465 Temperature: 1.250000 Total energy: -501.354915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.354915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.554915 (E_RNA) where: Base-Base interactions energy: -270.795 where: short stacking energy: -103.772 Base-Backbone interact. energy: 0.764 local terms energy: -166.524534 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -23.951 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: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -479.455674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.455674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.255674 (E_RNA) where: Base-Base interactions energy: -248.076 where: short stacking energy: -107.131 Base-Backbone interact. energy: 0.696 local terms energy: -170.875474 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: -61.200 (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: 465 Temperature: 1.350000 Total energy: -453.102062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.102062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.302062 (E_RNA) where: Base-Base interactions energy: -226.880 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.804 local terms energy: -160.617975 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -12.569 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) out arg RESULTS//1/vhl_xh1-15ed78a7_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE