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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/rbs-d03d2212/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rbs-d03d2212/inputs/seq.fa: 1 curr_seq: _CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACGUGUCUCUCUCUCUGUGUCUCUGUCUGCUCCAAGGAGGAAGGAUCU 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 49 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: 250 n_atoms_counter: 250 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((.((.((((.((.............)).)))))).)))).._ nucl1: 19, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 18, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 16, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 15, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 14, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 13, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 11, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 10, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 8, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 7, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 6, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 5, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 46 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 456.368386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 456.368386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712912 (E_RNA) where: Base-Base interactions energy: -0.657 where: short stacking energy: -0.657 Base-Backbone interact. energy: -0.000 local terms energy: -191.055671 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 648.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -328.002001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.002001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.322626 (E_RNA) where: Base-Base interactions energy: -192.103 where: short stacking energy: -85.132 Base-Backbone interact. energy: 0.619 local terms energy: -143.839296 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -366.506151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.506151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.991914 (E_RNA) where: Base-Base interactions energy: -215.280 where: short stacking energy: -112.318 Base-Backbone interact. energy: -0.095 local terms energy: -156.617432 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -347.886176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.886176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.177359 (E_RNA) where: Base-Base interactions energy: -204.954 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.239 local terms energy: -147.984419 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -293.602219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.602219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.675649 (E_RNA) where: Base-Base interactions energy: -187.435 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.382 local terms energy: -122.858958 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 17.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -333.998646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.592206 (E_RNA) where: Base-Base interactions energy: -211.251 where: short stacking energy: -96.146 Base-Backbone interact. energy: -2.169 local terms energy: -128.172157 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. 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: -258.603655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.603655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.554389 (E_RNA) where: Base-Base interactions energy: -152.844 where: short stacking energy: -63.615 Base-Backbone interact. energy: -1.591 local terms energy: -116.119341 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 11.951 (S_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: -319.331601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.331601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.905223 (E_RNA) where: Base-Base interactions energy: -196.294 where: short stacking energy: -90.938 Base-Backbone interact. energy: -0.284 local terms energy: -134.326758 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -217.997031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.997031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.427412 (E_RNA) where: Base-Base interactions energy: -141.961 where: short stacking energy: -59.075 Base-Backbone interact. energy: -1.598 local terms energy: -89.869070 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 15.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -233.874117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.874117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.475432 (E_RNA) where: Base-Base interactions energy: -144.589 where: short stacking energy: -74.648 Base-Backbone interact. energy: 0.209 local terms energy: -107.095457 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 17.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -247.333631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.333631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.306372 (E_RNA) where: Base-Base interactions energy: -151.741 where: short stacking energy: -62.654 Base-Backbone interact. energy: 0.667 local terms energy: -108.232738 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 11.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -345.292512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.292512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.721262 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.193 local terms energy: -133.196274 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -395.819340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.819340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.992244 (E_RNA) where: Base-Base interactions energy: -268.389 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.523 local terms energy: -139.081223 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 12.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -356.812996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.812996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433963 (E_RNA) where: Base-Base interactions energy: -236.591 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.944 local terms energy: -122.899329 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -395.965084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.965084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.078687 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -125.319 Base-Backbone interact. energy: 0.287 local terms energy: -139.612906 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -339.971318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.971318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.079678 (E_RNA) where: Base-Base interactions energy: -220.734 where: short stacking energy: -81.870 Base-Backbone interact. energy: 0.279 local terms energy: -125.625354 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -343.244066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.244066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.278845 (E_RNA) where: Base-Base interactions energy: -219.970 where: short stacking energy: -105.539 Base-Backbone interact. energy: -0.633 local terms energy: -134.675267 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 12.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -246.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.714431 (E_RNA) where: Base-Base interactions energy: -147.924 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.366 local terms energy: -113.424384 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 15.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -324.194921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.194921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.659936 (E_RNA) where: Base-Base interactions energy: -208.956 where: short stacking energy: -97.652 Base-Backbone interact. energy: -0.739 local terms energy: -125.965005 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 11.465 (S_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: -288.429990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.429990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.215805 (E_RNA) where: Base-Base interactions energy: -179.545 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.110 local terms energy: -113.561370 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -243.575512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.575512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.136211 (E_RNA) where: Base-Base interactions energy: -154.277 where: short stacking energy: -74.070 Base-Backbone interact. energy: 1.152 local terms energy: -100.010707 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -411.616297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.616297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.470208 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -116.670 Base-Backbone interact. energy: -1.859 local terms energy: -155.121439 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 12.854 (S_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: -357.546586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.546586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.143741 (E_RNA) where: Base-Base interactions energy: -225.195 where: short stacking energy: -91.571 Base-Backbone interact. energy: -0.227 local terms energy: -140.721034 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -455.185304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.185304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.664458 (E_RNA) where: Base-Base interactions energy: -290.977 where: short stacking energy: -136.877 Base-Backbone interact. energy: -0.654 local terms energy: -171.033447 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -375.099134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.099134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.401052 (E_RNA) where: Base-Base interactions energy: -247.970 where: short stacking energy: -88.298 Base-Backbone interact. energy: -0.266 local terms energy: -128.164355 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -411.071195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.071195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.144107 (E_RNA) where: Base-Base interactions energy: -283.795 where: short stacking energy: -127.141 Base-Backbone interact. energy: -0.188 local terms energy: -133.160946 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -382.910398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.910398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.551489 (E_RNA) where: Base-Base interactions energy: -246.696 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.899 local terms energy: -143.956285 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 8.641 (S_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: -360.887696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.887696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.706828 (E_RNA) where: Base-Base interactions energy: -238.813 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.196 local terms energy: -131.697931 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 9.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -246.211128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.211128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.753743 (E_RNA) where: Base-Base interactions energy: -149.631 where: short stacking energy: -64.296 Base-Backbone interact. energy: 0.538 local terms energy: -105.660210 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -269.333881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.333881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.314954 (E_RNA) where: Base-Base interactions energy: -172.875 where: short stacking energy: -78.938 Base-Backbone interact. energy: -0.874 local terms energy: -105.566311 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -251.034547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.034547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.784734 (E_RNA) where: Base-Base interactions energy: -157.244 where: short stacking energy: -67.091 Base-Backbone interact. energy: -2.372 local terms energy: -102.168502 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -403.210885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.210885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.769792 (E_RNA) where: Base-Base interactions energy: -269.867 where: short stacking energy: -112.675 Base-Backbone interact. energy: -1.836 local terms energy: -145.067068 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 13.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -503.787971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.787971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.341009 (E_RNA) where: Base-Base interactions energy: -338.196 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.105 local terms energy: -171.039381 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -317.638203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.638203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.542044 (E_RNA) where: Base-Base interactions energy: -203.391 where: short stacking energy: -80.767 Base-Backbone interact. energy: -0.086 local terms energy: -122.065339 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -516.872315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.872315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.023083 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -152.452 Base-Backbone interact. energy: 0.813 local terms energy: -164.340686 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -389.610980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.610980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.864060 (E_RNA) where: Base-Base interactions energy: -259.772 where: short stacking energy: -121.235 Base-Backbone interact. energy: -0.044 local terms energy: -131.047892 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -423.849636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.849636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.466413 (E_RNA) where: Base-Base interactions energy: -285.493 where: short stacking energy: -132.603 Base-Backbone interact. energy: -0.818 local terms energy: -145.155696 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -457.890380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.890380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.266444 (E_RNA) where: Base-Base interactions energy: -324.341 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.395 local terms energy: -140.529933 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 7.376 (S_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: 5 Temperature: 1.250000 Total energy: -320.610181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.610181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.397978 (E_RNA) where: Base-Base interactions energy: -215.171 where: short stacking energy: -91.137 Base-Backbone interact. energy: -0.465 local terms energy: -111.761369 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -219.140080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.140080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.617840 (E_RNA) where: Base-Base interactions energy: -134.889 where: short stacking energy: -75.023 Base-Backbone interact. energy: 1.161 local terms energy: -100.890233 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 15.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -257.413003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.413003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.278854 (E_RNA) where: Base-Base interactions energy: -153.924 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.301 local terms energy: -116.053729 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 12.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -539.518088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168600 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -162.566 Base-Backbone interact. energy: 0.336 local terms energy: -168.087784 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -386.647255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.647255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.685949 (E_RNA) where: Base-Base interactions energy: -276.420 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.422 local terms energy: -122.844590 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 13.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -538.925843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.925843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.390048 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.914 local terms energy: -174.647786 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -323.997875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.997875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.367495 (E_RNA) where: Base-Base interactions energy: -200.330 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.891 local terms energy: -136.146281 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 13.370 (S_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: 6 Temperature: 1.100000 Total energy: -457.051256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.051256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.525531 (E_RNA) where: Base-Base interactions energy: -308.185 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.233 local terms energy: -155.107406 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -415.877776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.877776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.112459 (E_RNA) where: Base-Base interactions energy: -280.278 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.118 local terms energy: -135.716933 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -467.535629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.535629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.398689 (E_RNA) where: Base-Base interactions energy: -316.742 where: short stacking energy: -138.168 Base-Backbone interact. energy: -0.014 local terms energy: -161.642797 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -352.616557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.616557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.021266 (E_RNA) where: Base-Base interactions energy: -234.055 where: short stacking energy: -99.659 Base-Backbone interact. energy: 0.768 local terms energy: -122.734053 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -314.582887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.582887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.658319 (E_RNA) where: Base-Base interactions energy: -200.107 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.992 local terms energy: -122.559160 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -237.693568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.693568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.237064 (E_RNA) where: Base-Base interactions energy: -138.478 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.436 local terms energy: -115.323498 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 16.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -538.387809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.387809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.909978 (E_RNA) where: Base-Base interactions energy: -366.637 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.223 local terms energy: -179.050304 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -541.680236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.680236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.033233 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.828 local terms energy: -176.553457 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -56.315 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -373.776221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.776221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.975088 (E_RNA) where: Base-Base interactions energy: -249.763 where: short stacking energy: -97.237 Base-Backbone interact. energy: 0.186 local terms energy: -130.398033 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -480.822333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.822333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.303305 (E_RNA) where: Base-Base interactions energy: -334.853 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.011 local terms energy: -153.439457 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -327.834007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.834007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528034 (E_RNA) where: Base-Base interactions energy: -215.861 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.908 local terms energy: -127.758559 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 16.694 (S_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: 7 Temperature: 1.150000 Total energy: -451.537675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.537675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.783291 (E_RNA) where: Base-Base interactions energy: -309.748 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.359 local terms energy: -152.676632 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 11.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -459.758943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.758943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141086 (E_RNA) where: Base-Base interactions energy: -322.848 where: short stacking energy: -139.871 Base-Backbone interact. energy: 0.485 local terms energy: -137.778042 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -379.172066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.172066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.904310 (E_RNA) where: Base-Base interactions energy: -260.301 where: short stacking energy: -116.955 Base-Backbone interact. energy: 0.705 local terms energy: -128.308998 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -329.940873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.940873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.160617 (E_RNA) where: Base-Base interactions energy: -215.237 where: short stacking energy: -105.073 Base-Backbone interact. energy: 0.781 local terms energy: -125.704263 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -205.065697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.065697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.426332 (E_RNA) where: Base-Base interactions energy: -129.678 where: short stacking energy: -65.028 Base-Backbone interact. energy: -0.296 local terms energy: -85.451920 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -552.040217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.040217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.330173 (E_RNA) where: Base-Base interactions energy: -382.913 where: short stacking energy: -175.190 Base-Backbone interact. energy: -0.607 local terms energy: -176.810199 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -527.400981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.400981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.592180 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.315 local terms energy: -149.250536 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -495.448539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.448539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.725361 (E_RNA) where: Base-Base interactions energy: -337.229 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.319 local terms energy: -164.177572 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -429.900306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.900306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.632705 (E_RNA) where: Base-Base interactions energy: -288.931 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.347 local terms energy: -145.354996 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -487.697273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.697273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.500110 (E_RNA) where: Base-Base interactions energy: -333.950 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.089 local terms energy: -162.460813 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -292.049920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.049920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.044060 (E_RNA) where: Base-Base interactions energy: -179.055 where: short stacking energy: -73.202 Base-Backbone interact. energy: -1.156 local terms energy: -122.832779 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -479.081110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.081110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.010336 (E_RNA) where: Base-Base interactions energy: -333.327 where: short stacking energy: -142.322 Base-Backbone interact. energy: -0.078 local terms energy: -146.604774 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -407.123946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.123946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.247328 (E_RNA) where: Base-Base interactions energy: -265.365 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.763 local terms energy: -147.119349 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -268.171446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.171446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.617575 (E_RNA) where: Base-Base interactions energy: -183.690 where: short stacking energy: -78.441 Base-Backbone interact. energy: 1.053 local terms energy: -98.980777 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 13.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -313.325462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.325462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.056276 (E_RNA) where: Base-Base interactions energy: -203.726 where: short stacking energy: -100.589 Base-Backbone interact. energy: 1.047 local terms energy: -120.377409 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -551.474936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.474936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261548 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -182.087 Base-Backbone interact. energy: -0.833 local terms energy: -177.737826 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 7.787 (S_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: 9 Temperature: 0.950000 Total energy: -522.922526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.922526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514978 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.187 local terms energy: -159.809665 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -531.007293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.686310 (E_RNA) where: Base-Base interactions energy: -363.753 where: short stacking energy: -156.793 Base-Backbone interact. energy: -2.603 local terms energy: -168.330978 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -512.355176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.355176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.203477 (E_RNA) where: Base-Base interactions energy: -353.890 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.235 local terms energy: -168.077966 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -411.586801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.586801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.439092 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -124.274 Base-Backbone interact. energy: -0.428 local terms energy: -142.734019 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 7.852 (S_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: 9 Temperature: 1.150000 Total energy: -497.538756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.538756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703581 (E_RNA) where: Base-Base interactions energy: -333.475 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.108 local terms energy: -164.120259 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -299.399557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.399557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.710196 (E_RNA) where: Base-Base interactions energy: -197.372 where: short stacking energy: -97.922 Base-Backbone interact. energy: 0.203 local terms energy: -113.540614 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 11.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -392.264794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.264794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.285927 (E_RNA) where: Base-Base interactions energy: -267.732 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.416 local terms energy: -129.138377 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -265.837238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.837238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.491584 (E_RNA) where: Base-Base interactions energy: -162.343 where: short stacking energy: -64.628 Base-Backbone interact. energy: -1.146 local terms energy: -111.002898 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -365.917344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.917344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.366001 (E_RNA) where: Base-Base interactions energy: -251.008 where: short stacking energy: -102.200 Base-Backbone interact. energy: -0.407 local terms energy: -123.951307 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -555.928535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563229 (E_RNA) where: Base-Base interactions energy: -384.163 where: short stacking energy: -181.239 Base-Backbone interact. energy: -0.033 local terms energy: -178.366724 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 6.635 (S_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: 10 Temperature: 0.950000 Total energy: -532.566739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.566739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.481950 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -159.016 Base-Backbone interact. energy: 0.245 local terms energy: -177.427091 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 9.915 (S_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: 10 Temperature: 1.000000 Total energy: -526.766411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.766411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.944063 (E_RNA) where: Base-Base interactions energy: -360.631 where: short stacking energy: -165.470 Base-Backbone interact. energy: -1.614 local terms energy: -169.699859 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -512.352091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.352091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.609513 (E_RNA) where: Base-Base interactions energy: -341.825 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.209 local terms energy: -174.575581 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -486.649391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.649391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.391482 (E_RNA) where: Base-Base interactions energy: -329.836 where: short stacking energy: -146.792 Base-Backbone interact. energy: -0.386 local terms energy: -157.170140 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -361.821151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.821151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.165450 (E_RNA) where: Base-Base interactions energy: -250.603 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.221 local terms energy: -119.341397 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -427.181835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.181835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.398417 (E_RNA) where: Base-Base interactions energy: -296.397 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.506 local terms energy: -135.495439 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -265.753881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.753881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.884862 (E_RNA) where: Base-Base interactions energy: -167.917 where: short stacking energy: -63.025 Base-Backbone interact. energy: -0.240 local terms energy: -101.727638 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -395.434582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.434582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.735268 (E_RNA) where: Base-Base interactions energy: -270.020 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.819 local terms energy: -133.896279 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -246.245704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.245704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.450071 (E_RNA) where: Base-Base interactions energy: -145.308 where: short stacking energy: -60.524 Base-Backbone interact. energy: -1.073 local terms energy: -109.069822 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -565.967094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389204 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -181.672 Base-Backbone interact. energy: -2.197 local terms energy: -177.347665 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -546.202839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.202839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320521 (E_RNA) where: Base-Base interactions energy: -364.633 where: short stacking energy: -187.682 Base-Backbone interact. energy: -1.296 local terms energy: -190.392106 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -510.329779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.329779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.219380 (E_RNA) where: Base-Base interactions energy: -350.622 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.411 local terms energy: -169.186313 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -505.911047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.911047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.424949 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.135 local terms energy: -158.648433 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -460.291271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.291271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.877013 (E_RNA) where: Base-Base interactions energy: -302.570 where: short stacking energy: -137.842 Base-Backbone interact. energy: 1.449 local terms energy: -159.756289 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -430.493651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.493651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.817143 (E_RNA) where: Base-Base interactions energy: -294.398 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.414 local terms energy: -141.004459 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -336.824614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.824614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.355065 (E_RNA) where: Base-Base interactions energy: -218.390 where: short stacking energy: -97.356 Base-Backbone interact. energy: 0.407 local terms energy: -124.371876 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -410.686800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.686800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.380862 (E_RNA) where: Base-Base interactions energy: -278.681 where: short stacking energy: -130.594 Base-Backbone interact. energy: -0.457 local terms energy: -135.243213 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 3.694 (S_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: 11 Temperature: 1.300000 Total energy: -291.471044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.471044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.168893 (E_RNA) where: Base-Base interactions energy: -189.206 where: short stacking energy: -83.376 Base-Backbone interact. energy: 0.413 local terms energy: -108.375234 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -268.116786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.116786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.560195 (E_RNA) where: Base-Base interactions energy: -154.320 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.157 local terms energy: -126.083474 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 12.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -566.017715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.017715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990251 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -175.725 Base-Backbone interact. energy: -1.065 local terms energy: -180.928810 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -544.889530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.326694 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -175.082 Base-Backbone interact. energy: -0.682 local terms energy: -181.425046 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -532.273235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.273235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.002636 (E_RNA) where: Base-Base interactions energy: -360.343 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.028 local terms energy: -179.631455 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 7.729 (S_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: 12 Temperature: 1.050000 Total energy: -511.288465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.288465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.563111 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.723 local terms energy: -169.878958 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -470.517340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.517340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.317011 (E_RNA) where: Base-Base interactions energy: -317.905 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.991 local terms energy: -152.421239 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -443.619516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.619516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.452135 (E_RNA) where: Base-Base interactions energy: -322.477 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.411 local terms energy: -127.563921 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -422.919925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.919925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.176748 (E_RNA) where: Base-Base interactions energy: -287.542 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.149 local terms energy: -135.485527 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -336.758586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.758586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.845298 (E_RNA) where: Base-Base interactions energy: -238.301 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.685 local terms energy: -116.859305 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 19.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -375.987295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.987295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.905608 (E_RNA) where: Base-Base interactions energy: -254.151 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.505 local terms energy: -123.248826 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -267.115988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.115988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.728686 (E_RNA) where: Base-Base interactions energy: -163.719 where: short stacking energy: -75.178 Base-Backbone interact. energy: 2.327 local terms energy: -113.336636 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -569.974062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.598615 (E_RNA) where: Base-Base interactions energy: -386.250 where: short stacking energy: -178.460 Base-Backbone interact. energy: -0.065 local terms energy: -188.283993 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -544.218117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.218117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193183 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -185.308 Base-Backbone interact. energy: -0.047 local terms energy: -178.810740 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 4.975 (S_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: 13 Temperature: 1.000000 Total energy: -547.088995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.742291 (E_RNA) where: Base-Base interactions energy: -375.217 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.650 local terms energy: -178.875366 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -55.760 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -512.082844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.082844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.263919 (E_RNA) where: Base-Base interactions energy: -369.888 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.247 local terms energy: -148.129334 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -477.368832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.368832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.717913 (E_RNA) where: Base-Base interactions energy: -311.195 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.109 local terms energy: -166.413580 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -435.115871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.115871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.775324 (E_RNA) where: Base-Base interactions energy: -295.425 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.281 local terms energy: -147.069975 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -420.369094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.369094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.853520 (E_RNA) where: Base-Base interactions energy: -286.981 where: short stacking energy: -117.772 Base-Backbone interact. energy: -0.940 local terms energy: -132.932530 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -387.886953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.886953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.654652 (E_RNA) where: Base-Base interactions energy: -256.326 where: short stacking energy: -123.578 Base-Backbone interact. energy: 1.017 local terms energy: -139.345775 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 6.768 (S_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: 13 Temperature: 1.300000 Total energy: -321.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.187423 (E_RNA) where: Base-Base interactions energy: -219.229 where: short stacking energy: -79.425 Base-Backbone interact. energy: 1.572 local terms energy: -109.530660 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -286.604648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.604648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.949163 (E_RNA) where: Base-Base interactions energy: -193.818 where: short stacking energy: -90.010 Base-Backbone interact. energy: 0.177 local terms energy: -108.307780 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 15.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -550.757012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994440 (E_RNA) where: Base-Base interactions energy: -367.588 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.228 local terms energy: -186.178203 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -553.767964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.386410 (E_RNA) where: Base-Base interactions energy: -374.300 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.214 local terms energy: -183.872467 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: 4.618 (S_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: 14 Temperature: 1.000000 Total energy: -538.948179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.948179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191616 (E_RNA) where: Base-Base interactions energy: -359.124 where: short stacking energy: -183.172 Base-Backbone interact. energy: -1.054 local terms energy: -186.013999 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -482.832842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.832842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.353014 (E_RNA) where: Base-Base interactions energy: -344.159 where: short stacking energy: -143.076 Base-Backbone interact. energy: -1.340 local terms energy: -144.853236 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -463.508597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.508597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.794248 (E_RNA) where: Base-Base interactions energy: -310.521 where: short stacking energy: -144.442 Base-Backbone interact. energy: 1.976 local terms energy: -156.249293 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -447.443038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.443038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.834496 (E_RNA) where: Base-Base interactions energy: -293.567 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.414 local terms energy: -156.852862 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -434.195876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.195876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.927957 (E_RNA) where: Base-Base interactions energy: -286.415 where: short stacking energy: -132.799 Base-Backbone interact. energy: 0.518 local terms energy: -149.031736 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -411.380076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.380076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.923699 (E_RNA) where: Base-Base interactions energy: -281.110 where: short stacking energy: -106.013 Base-Backbone interact. energy: -0.353 local terms energy: -134.460648 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -321.880940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.880940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.106534 (E_RNA) where: Base-Base interactions energy: -210.586 where: short stacking energy: -94.564 Base-Backbone interact. energy: -0.846 local terms energy: -120.674136 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -318.908238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.908238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.210496 (E_RNA) where: Base-Base interactions energy: -216.954 where: short stacking energy: -93.495 Base-Backbone interact. energy: 4.823 local terms energy: -111.079972 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -551.854111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432351 (E_RNA) where: Base-Base interactions energy: -370.578 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.038 local terms energy: -185.816312 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -541.392672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.392672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.486030 (E_RNA) where: Base-Base interactions energy: -369.798 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.362 local terms energy: -174.325995 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -529.430536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.430536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.394723 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.670 local terms energy: -164.112325 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 6.964 (S_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: -493.363014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.363014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.089751 (E_RNA) where: Base-Base interactions energy: -337.480 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.192 local terms energy: -167.417391 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 11.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -479.837653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.837653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.260733 (E_RNA) where: Base-Base interactions energy: -328.334 where: short stacking energy: -149.457 Base-Backbone interact. energy: 1.255 local terms energy: -154.182130 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 1.423 (S_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: -464.004173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.004173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.563344 (E_RNA) where: Base-Base interactions energy: -304.058 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.005 local terms energy: -161.500157 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -464.845981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.845981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.214698 (E_RNA) where: Base-Base interactions energy: -312.112 where: short stacking energy: -137.950 Base-Backbone interact. energy: 0.689 local terms energy: -156.791908 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -430.060356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.060356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.719723 (E_RNA) where: Base-Base interactions energy: -287.310 where: short stacking energy: -133.061 Base-Backbone interact. energy: 0.340 local terms energy: -147.749665 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -315.718448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.718448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.091409 (E_RNA) where: Base-Base interactions energy: -207.327 where: short stacking energy: -85.704 Base-Backbone interact. energy: 0.416 local terms energy: -119.180609 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -329.211557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.211557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.427694 (E_RNA) where: Base-Base interactions energy: -227.054 where: short stacking energy: -95.829 Base-Backbone interact. energy: -1.788 local terms energy: -110.586327 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -534.860176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.860176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.660902 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.366 local terms energy: -164.818212 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -536.892641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.209668 (E_RNA) where: Base-Base interactions energy: -366.374 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.091 local terms energy: -174.745231 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -532.735479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.735479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.707156 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.360 local terms energy: -172.623354 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 5.972 (S_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: -496.421249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.421249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.811238 (E_RNA) where: Base-Base interactions energy: -350.995 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.252 local terms energy: -154.564765 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -475.736851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.736851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.076630 (E_RNA) where: Base-Base interactions energy: -321.216 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.495 local terms energy: -154.365340 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -457.111769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.111769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.636231 (E_RNA) where: Base-Base interactions energy: -306.027 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.319 local terms energy: -153.290368 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -436.136543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.136543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.932512 (E_RNA) where: Base-Base interactions energy: -292.266 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.739 local terms energy: -145.927886 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -420.550717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.550717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.118783 (E_RNA) where: Base-Base interactions energy: -286.777 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.060 local terms energy: -134.282639 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -327.561074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.561074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.716996 (E_RNA) where: Base-Base interactions energy: -220.302 where: short stacking energy: -93.724 Base-Backbone interact. energy: 2.830 local terms energy: -118.244599 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -355.034290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.034290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.533177 (E_RNA) where: Base-Base interactions energy: -242.915 where: short stacking energy: -104.695 Base-Backbone interact. energy: 0.651 local terms energy: -126.269646 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 13.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -554.308792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.308792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463878 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.359 local terms energy: -189.732592 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -539.421641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.421641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.193957 (E_RNA) where: Base-Base interactions energy: -365.365 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.908 local terms energy: -177.920850 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 4.772 (S_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: 17 Temperature: 1.000000 Total energy: -521.738344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.738344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986498 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -156.631 Base-Backbone interact. energy: -1.411 local terms energy: -166.036653 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -495.473663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.473663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056984 (E_RNA) where: Base-Base interactions energy: -323.634 where: short stacking energy: -149.251 Base-Backbone interact. energy: 0.250 local terms energy: -172.672228 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -485.035929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.035929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.576819 (E_RNA) where: Base-Base interactions energy: -332.893 where: short stacking energy: -150.856 Base-Backbone interact. energy: -1.531 local terms energy: -158.153156 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -485.679107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.679107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.438055 (E_RNA) where: Base-Base interactions energy: -320.073 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.863 local terms energy: -165.502067 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -451.376013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.376013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.117620 (E_RNA) where: Base-Base interactions energy: -315.533 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.131 local terms energy: -141.453773 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -444.357827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.357827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.775331 (E_RNA) where: Base-Base interactions energy: -303.281 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.530 local terms energy: -140.964629 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -327.189593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.189593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.640675 (E_RNA) where: Base-Base interactions energy: -214.301 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.582 local terms energy: -123.757808 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 11.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -346.901309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.901309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.903396 (E_RNA) where: Base-Base interactions energy: -232.174 where: short stacking energy: -100.660 Base-Backbone interact. energy: -1.458 local terms energy: -124.270754 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -567.115170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.115170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843935 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -178.287 Base-Backbone interact. energy: -0.062 local terms energy: -189.691536 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -547.135154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.135154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797751 (E_RNA) where: Base-Base interactions energy: -377.100 where: short stacking energy: -166.570 Base-Backbone interact. energy: 0.890 local terms energy: -174.587160 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 3.663 (S_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: 18 Temperature: 1.000000 Total energy: -539.736794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.736794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218553 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -175.745 Base-Backbone interact. energy: -1.182 local terms energy: -177.691294 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -481.688158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.688158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.839011 (E_RNA) where: Base-Base interactions energy: -328.719 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.262 local terms energy: -152.857729 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -488.292962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.292962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.610679 (E_RNA) where: Base-Base interactions energy: -334.177 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.298 local terms energy: -154.136071 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -485.516788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.516788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.838772 (E_RNA) where: Base-Base interactions energy: -323.022 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.141 local terms energy: -170.675792 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -55.190 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -419.225362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.225362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.118068 (E_RNA) where: Base-Base interactions energy: -283.157 where: short stacking energy: -119.053 Base-Backbone interact. energy: -0.507 local terms energy: -140.454092 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 4.893 (S_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: 18 Temperature: 1.250000 Total energy: -448.792782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.792782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.381716 (E_RNA) where: Base-Base interactions energy: -313.180 where: short stacking energy: -132.050 Base-Backbone interact. energy: 0.647 local terms energy: -136.848861 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -363.299745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.299745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.553441 (E_RNA) where: Base-Base interactions energy: -237.851 where: short stacking energy: -112.158 Base-Backbone interact. energy: -0.347 local terms energy: -133.355240 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -349.624839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.624839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.033611 (E_RNA) where: Base-Base interactions energy: -213.624 where: short stacking energy: -97.162 Base-Backbone interact. energy: -1.291 local terms energy: -141.119139 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -557.048640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.048640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.607035 (E_RNA) where: Base-Base interactions energy: -373.652 where: short stacking energy: -179.683 Base-Backbone interact. energy: -0.137 local terms energy: -188.817921 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -55.595 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -551.139878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.139878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712967 (E_RNA) where: Base-Base interactions energy: -372.919 where: short stacking energy: -189.568 Base-Backbone interact. energy: -1.151 local terms energy: -181.642216 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -518.194565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.194565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.450511 (E_RNA) where: Base-Base interactions energy: -355.003 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.021 local terms energy: -170.427076 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -498.602141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.602141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.369659 (E_RNA) where: Base-Base interactions energy: -345.861 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.611 local terms energy: -152.897658 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -480.065846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.065846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.508244 (E_RNA) where: Base-Base interactions energy: -321.727 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.251 local terms energy: -158.530818 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -466.863437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.614201 (E_RNA) where: Base-Base interactions energy: -322.503 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.497 local terms energy: -147.614032 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 3.751 (S_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: 19 Temperature: 1.200000 Total energy: -435.460633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.460633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.858998 (E_RNA) where: Base-Base interactions energy: -300.572 where: short stacking energy: -147.300 Base-Backbone interact. energy: -0.045 local terms energy: -137.241764 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -393.452345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.452345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.188466 (E_RNA) where: Base-Base interactions energy: -256.241 where: short stacking energy: -123.744 Base-Backbone interact. energy: -1.015 local terms energy: -143.932502 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 7.736 (S_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: -442.036285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.302588 (E_RNA) where: Base-Base interactions energy: -289.523 where: short stacking energy: -127.387 Base-Backbone interact. energy: -1.199 local terms energy: -151.580224 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -323.647531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.647531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.208428 (E_RNA) where: Base-Base interactions energy: -209.928 where: short stacking energy: -92.671 Base-Backbone interact. energy: -0.428 local terms energy: -119.852638 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -553.413471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.413471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.108340 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.458 local terms energy: -167.963329 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -530.898764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.898764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.599457 (E_RNA) where: Base-Base interactions energy: -356.110 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.645 local terms energy: -180.844739 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -499.753591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.753591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.922952 (E_RNA) where: Base-Base interactions energy: -342.132 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.543 local terms energy: -158.247788 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -511.120631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.120631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.499229 (E_RNA) where: Base-Base interactions energy: -349.413 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.747 local terms energy: -168.339776 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -474.807242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.807242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.307772 (E_RNA) where: Base-Base interactions energy: -315.372 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.943 local terms energy: -158.993365 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -497.789667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.789667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.060760 (E_RNA) where: Base-Base interactions energy: -329.924 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.842 local terms energy: -171.295568 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -445.122820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.122820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.029433 (E_RNA) where: Base-Base interactions energy: -309.989 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.132 local terms energy: -140.907934 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -399.524151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.524151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.335648 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.380 local terms energy: -148.163364 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 7.811 (S_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: -428.800162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.800162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.402372 (E_RNA) where: Base-Base interactions energy: -291.120 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.900 local terms energy: -137.382067 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -341.946765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.946765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.088764 (E_RNA) where: Base-Base interactions energy: -226.147 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.504 local terms energy: -121.437910 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -555.037873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.164526 (E_RNA) where: Base-Base interactions energy: -376.981 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.768 local terms energy: -183.415001 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -484.118805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.118805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.019835 (E_RNA) where: Base-Base interactions energy: -322.345 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.208 local terms energy: -163.467048 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.610810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.610810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861376 (E_RNA) where: Base-Base interactions energy: -361.172 where: short stacking energy: -172.227 Base-Backbone interact. energy: -1.176 local terms energy: -169.513539 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -522.576772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.576772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.765895 (E_RNA) where: Base-Base interactions energy: -360.174 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.655 local terms energy: -169.936894 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -463.766639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.766639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.285619 (E_RNA) where: Base-Base interactions energy: -305.722 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.094 local terms energy: -158.469791 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -473.481993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.436372 (E_RNA) where: Base-Base interactions energy: -319.545 where: short stacking energy: -141.245 Base-Backbone interact. energy: 1.627 local terms energy: -164.517896 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 8.954 (S_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: 21 Temperature: 1.200000 Total energy: -475.660082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.660082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.878828 (E_RNA) where: Base-Base interactions energy: -315.454 where: short stacking energy: -127.093 Base-Backbone interact. energy: -0.046 local terms energy: -160.378302 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -434.608800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.608800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.683676 (E_RNA) where: Base-Base interactions energy: -293.519 where: short stacking energy: -130.789 Base-Backbone interact. energy: 0.010 local terms energy: -142.175087 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -408.928120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.928120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.580632 (E_RNA) where: Base-Base interactions energy: -276.168 where: short stacking energy: -107.445 Base-Backbone interact. energy: 2.733 local terms energy: -141.145458 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -353.211049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.211049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.203242 (E_RNA) where: Base-Base interactions energy: -244.340 where: short stacking energy: -106.417 Base-Backbone interact. energy: -0.224 local terms energy: -115.638877 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -550.887448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.887448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223552 (E_RNA) where: Base-Base interactions energy: -377.496 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.155 local terms energy: -179.572218 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -526.281598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.281598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.034252 (E_RNA) where: Base-Base interactions energy: -365.528 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.080 local terms energy: -161.426399 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -527.614826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.614826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.537733 (E_RNA) where: Base-Base interactions energy: -356.007 where: short stacking energy: -172.998 Base-Backbone interact. energy: -1.776 local terms energy: -175.755577 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -56.736 Dist. restrs. and SS energy: 5.923 (S_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: 22 Temperature: 1.050000 Total energy: -510.827905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.827905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211065 (E_RNA) where: Base-Base interactions energy: -344.262 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.610 local terms energy: -170.338322 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -470.490331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.490331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.401449 (E_RNA) where: Base-Base interactions energy: -320.191 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.451 local terms energy: -156.759910 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 6.911 (S_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: -458.841281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.841281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.261652 (E_RNA) where: Base-Base interactions energy: -304.524 where: short stacking energy: -138.126 Base-Backbone interact. energy: -0.007 local terms energy: -154.730928 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -455.172394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.172394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.904378 (E_RNA) where: Base-Base interactions energy: -304.434 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.206 local terms energy: -152.264315 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 1.732 (S_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: -419.970847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.970847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.946670 (E_RNA) where: Base-Base interactions energy: -288.492 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.218 local terms energy: -132.236516 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -407.440574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.440574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.687914 (E_RNA) where: Base-Base interactions energy: -264.742 where: short stacking energy: -113.729 Base-Backbone interact. energy: -0.155 local terms energy: -146.790354 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -327.940832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.940832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.933684 (E_RNA) where: Base-Base interactions energy: -212.754 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.190 local terms energy: -117.989850 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -550.378470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.026451 (E_RNA) where: Base-Base interactions energy: -376.620 where: short stacking energy: -162.572 Base-Backbone interact. energy: 0.183 local terms energy: -180.589347 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -552.591904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.951219 (E_RNA) where: Base-Base interactions energy: -376.436 where: short stacking energy: -174.093 Base-Backbone interact. energy: -1.035 local terms energy: -180.480162 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -527.203166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.203166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.757573 (E_RNA) where: Base-Base interactions energy: -362.803 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.520 local terms energy: -165.435195 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -508.923857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.599241 (E_RNA) where: Base-Base interactions energy: -352.524 where: short stacking energy: -151.495 Base-Backbone interact. energy: 0.059 local terms energy: -160.133791 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -479.818312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.316141 (E_RNA) where: Base-Base interactions energy: -320.496 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.139 local terms energy: -169.682038 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -464.111289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.111289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.213264 (E_RNA) where: Base-Base interactions energy: -324.979 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.422 local terms energy: -138.812101 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -441.651827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.651827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.599301 (E_RNA) where: Base-Base interactions energy: -288.696 where: short stacking energy: -136.205 Base-Backbone interact. energy: 0.244 local terms energy: -154.146752 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.947 (S_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: 23 Temperature: 1.250000 Total energy: -403.710665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.710665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.774529 (E_RNA) where: Base-Base interactions energy: -261.380 where: short stacking energy: -133.538 Base-Backbone interact. energy: -0.332 local terms energy: -145.062566 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -394.460262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.460262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.979252 (E_RNA) where: Base-Base interactions energy: -257.265 where: short stacking energy: -114.138 Base-Backbone interact. energy: -0.506 local terms energy: -142.208479 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -348.990979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.990979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.427370 (E_RNA) where: Base-Base interactions energy: -234.538 where: short stacking energy: -102.551 Base-Backbone interact. energy: -0.460 local terms energy: -119.428856 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -556.490827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.490827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308497 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -178.723 Base-Backbone interact. energy: -0.028 local terms energy: -179.711194 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -532.058678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.366981 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.803 local terms energy: -177.406837 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -543.441386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.441386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.689177 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.189 local terms energy: -169.035167 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -509.233194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.233194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.979202 (E_RNA) where: Base-Base interactions energy: -351.415 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.102 local terms energy: -160.461572 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -497.748553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.748553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.649114 (E_RNA) where: Base-Base interactions energy: -335.777 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.786 local terms energy: -168.086954 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -446.825488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.825488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595118 (E_RNA) where: Base-Base interactions energy: -304.445 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.442 local terms energy: -147.708211 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -435.022442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.022442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.645594 (E_RNA) where: Base-Base interactions energy: -288.403 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.056 local terms energy: -148.186317 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -427.184654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.184654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.902989 (E_RNA) where: Base-Base interactions energy: -284.110 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.120 local terms energy: -144.672898 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -410.158242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.158242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.811235 (E_RNA) where: Base-Base interactions energy: -283.390 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.342 local terms energy: -134.078944 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -367.405849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.405849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.120372 (E_RNA) where: Base-Base interactions energy: -240.777 where: short stacking energy: -108.037 Base-Backbone interact. energy: 0.093 local terms energy: -127.436428 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -556.704489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178853 (E_RNA) where: Base-Base interactions energy: -385.235 where: short stacking energy: -176.260 Base-Backbone interact. energy: -0.805 local terms energy: -178.139419 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -54.896 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -541.525831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.525831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.553184 (E_RNA) where: Base-Base interactions energy: -358.542 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.679 local terms energy: -185.332295 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -530.502682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.424823 (E_RNA) where: Base-Base interactions energy: -367.177 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.441 local terms energy: -170.806399 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -523.048082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.292611 (E_RNA) where: Base-Base interactions energy: -350.016 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.114 local terms energy: -181.162964 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -489.710021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.710021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.468324 (E_RNA) where: Base-Base interactions energy: -334.627 where: short stacking energy: -150.237 Base-Backbone interact. energy: -1.914 local terms energy: -156.928001 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -483.809692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.809692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.664844 (E_RNA) where: Base-Base interactions energy: -321.625 where: short stacking energy: -144.796 Base-Backbone interact. energy: -1.092 local terms energy: -161.947129 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -449.924969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.924969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.750977 (E_RNA) where: Base-Base interactions energy: -289.562 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.821 local terms energy: -166.368478 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -417.653248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.653248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.556062 (E_RNA) where: Base-Base interactions energy: -284.413 where: short stacking energy: -124.239 Base-Backbone interact. energy: -0.227 local terms energy: -133.915517 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -387.116756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.116756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.403082 (E_RNA) where: Base-Base interactions energy: -256.618 where: short stacking energy: -110.846 Base-Backbone interact. energy: 0.368 local terms energy: -137.153431 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -355.758683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.758683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.081499 (E_RNA) where: Base-Base interactions energy: -233.952 where: short stacking energy: -102.098 Base-Backbone interact. energy: -0.342 local terms energy: -123.787025 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -565.095271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104652 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -186.407 Base-Backbone interact. energy: -0.999 local terms energy: -182.471173 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 3.009 (S_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: -552.408920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431206 (E_RNA) where: Base-Base interactions energy: -374.456 where: short stacking energy: -167.553 Base-Backbone interact. energy: -2.957 local terms energy: -181.017885 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -538.764518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.472153 (E_RNA) where: Base-Base interactions energy: -370.191 where: short stacking energy: -181.597 Base-Backbone interact. energy: -0.586 local terms energy: -174.694842 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 6.708 (S_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: 26 Temperature: 1.050000 Total energy: -516.423970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.423970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.931822 (E_RNA) where: Base-Base interactions energy: -351.484 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.426 local terms energy: -174.021176 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 9.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -517.978146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.978146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.268860 (E_RNA) where: Base-Base interactions energy: -346.747 where: short stacking energy: -153.417 Base-Backbone interact. energy: 0.322 local terms energy: -172.844079 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -483.626611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.626611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.804290 (E_RNA) where: Base-Base interactions energy: -329.502 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.562 local terms energy: -155.740508 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -467.242045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.242045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.698978 (E_RNA) where: Base-Base interactions energy: -329.266 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.429 local terms energy: -146.004431 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -430.518040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.518040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.802199 (E_RNA) where: Base-Base interactions energy: -295.865 where: short stacking energy: -136.508 Base-Backbone interact. energy: 1.023 local terms energy: -135.959675 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -381.411719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.411719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.691486 (E_RNA) where: Base-Base interactions energy: -258.160 where: short stacking energy: -125.763 Base-Backbone interact. energy: -0.350 local terms energy: -129.181530 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -402.006349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.006349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.356782 (E_RNA) where: Base-Base interactions energy: -266.155 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.268 local terms energy: -137.933717 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -550.560782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.329994 (E_RNA) where: Base-Base interactions energy: -370.517 where: short stacking energy: -180.333 Base-Backbone interact. energy: -0.487 local terms energy: -183.325289 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -543.539735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.360001 (E_RNA) where: Base-Base interactions energy: -373.870 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.765 local terms energy: -175.724834 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 6.820 (S_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: 27 Temperature: 1.000000 Total energy: -519.201768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.201768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046613 (E_RNA) where: Base-Base interactions energy: -360.626 where: short stacking energy: -164.017 Base-Backbone interact. energy: 0.747 local terms energy: -168.167356 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 8.845 (S_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: 27 Temperature: 1.050000 Total energy: -523.332484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.240461 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -176.031 Base-Backbone interact. energy: -0.011 local terms energy: -172.949309 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -504.342469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.342469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.483506 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -151.777 Base-Backbone interact. energy: -1.733 local terms energy: -164.165362 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -481.495314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.495314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.374186 (E_RNA) where: Base-Base interactions energy: -337.750 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.239 local terms energy: -151.384545 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -464.919811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.919811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.805969 (E_RNA) where: Base-Base interactions energy: -327.543 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.487 local terms energy: -139.775996 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -439.484190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.484190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.060125 (E_RNA) where: Base-Base interactions energy: -294.813 where: short stacking energy: -121.220 Base-Backbone interact. energy: -0.903 local terms energy: -144.344994 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -391.007501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.007501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.247857 (E_RNA) where: Base-Base interactions energy: -259.704 where: short stacking energy: -114.307 Base-Backbone interact. energy: -0.838 local terms energy: -130.705149 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -402.257447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.257447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.529002 (E_RNA) where: Base-Base interactions energy: -281.429 where: short stacking energy: -124.254 Base-Backbone interact. energy: 1.421 local terms energy: -122.520534 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -553.636326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276076 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -176.940 Base-Backbone interact. energy: -1.231 local terms energy: -179.220182 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -527.371176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.190152 (E_RNA) where: Base-Base interactions energy: -360.083 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.839 local terms energy: -174.268167 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -531.564819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.262582 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -167.238 Base-Backbone interact. energy: 1.049 local terms energy: -165.506384 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 6.698 (S_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: 28 Temperature: 1.050000 Total energy: -505.651516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.651516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.817994 (E_RNA) where: Base-Base interactions energy: -346.826 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.724 local terms energy: -166.267869 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -491.140425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.140425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.859243 (E_RNA) where: Base-Base interactions energy: -332.381 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.221 local terms energy: -166.256498 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 7.719 (S_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: 28 Temperature: 1.150000 Total energy: -480.082542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.082542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.779039 (E_RNA) where: Base-Base interactions energy: -329.459 where: short stacking energy: -143.885 Base-Backbone interact. energy: -0.080 local terms energy: -151.240319 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -447.395092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.395092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.800303 (E_RNA) where: Base-Base interactions energy: -296.525 where: short stacking energy: -128.050 Base-Backbone interact. energy: -0.601 local terms energy: -150.674263 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -417.639123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.639123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.963613 (E_RNA) where: Base-Base interactions energy: -272.783 where: short stacking energy: -129.799 Base-Backbone interact. energy: -0.577 local terms energy: -145.602804 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -391.326819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.326819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.348381 (E_RNA) where: Base-Base interactions energy: -253.729 where: short stacking energy: -107.974 Base-Backbone interact. energy: 1.937 local terms energy: -140.555884 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -387.166135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.166135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.193350 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.294 local terms energy: -130.790061 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -549.177712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.245470 (E_RNA) where: Base-Base interactions energy: -380.583 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.092 local terms energy: -172.570724 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -535.114712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.114712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213113 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -180.476 Base-Backbone interact. energy: -0.192 local terms energy: -171.214733 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -507.181124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.181124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.035339 (E_RNA) where: Base-Base interactions energy: -350.814 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.115 local terms energy: -164.105658 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 7.854 (S_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: 29 Temperature: 1.050000 Total energy: -501.294643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.294643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.776094 (E_RNA) where: Base-Base interactions energy: -349.457 where: short stacking energy: -160.767 Base-Backbone interact. energy: 0.310 local terms energy: -160.629849 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -498.472224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.472224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.728950 (E_RNA) where: Base-Base interactions energy: -337.111 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.308 local terms energy: -165.310519 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -495.761741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.761741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.682952 (E_RNA) where: Base-Base interactions energy: -331.376 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.064 local terms energy: -166.243080 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 1.921 (S_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: 29 Temperature: 1.200000 Total energy: -464.622928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.622928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.222582 (E_RNA) where: Base-Base interactions energy: -310.921 where: short stacking energy: -137.440 Base-Backbone interact. energy: -1.106 local terms energy: -153.195487 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -413.459063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.459063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.846941 (E_RNA) where: Base-Base interactions energy: -285.572 where: short stacking energy: -134.431 Base-Backbone interact. energy: 0.188 local terms energy: -128.462610 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -409.117098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.117098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.547560 (E_RNA) where: Base-Base interactions energy: -270.268 where: short stacking energy: -118.077 Base-Backbone interact. energy: 0.489 local terms energy: -140.768948 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 1.430 (S_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: 29 Temperature: 1.350000 Total energy: -388.918166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.918166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.529880 (E_RNA) where: Base-Base interactions energy: -251.653 where: short stacking energy: -113.367 Base-Backbone interact. energy: -0.356 local terms energy: -137.521054 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -559.083508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.083508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112831 (E_RNA) where: Base-Base interactions energy: -388.619 where: short stacking energy: -184.031 Base-Backbone interact. energy: -0.694 local terms energy: -176.799783 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -534.351616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015121 (E_RNA) where: Base-Base interactions energy: -350.224 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.276 local terms energy: -186.515991 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -519.453099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.453099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.728882 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.590 local terms energy: -167.143216 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -503.492157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.364600 (E_RNA) where: Base-Base interactions energy: -349.321 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.322 local terms energy: -163.721542 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -511.019134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.019134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.936286 (E_RNA) where: Base-Base interactions energy: -342.416 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.059 local terms energy: -169.462110 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.917 (S_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: 30 Temperature: 1.150000 Total energy: -469.619588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.619588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.920206 (E_RNA) where: Base-Base interactions energy: -321.195 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.179 local terms energy: -153.546674 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -482.341633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.341633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.597388 (E_RNA) where: Base-Base interactions energy: -330.679 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.504 local terms energy: -152.413912 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -452.981871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.981871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.752103 (E_RNA) where: Base-Base interactions energy: -306.418 where: short stacking energy: -137.015 Base-Backbone interact. energy: -0.102 local terms energy: -148.232019 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -412.713360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.713360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.703241 (E_RNA) where: Base-Base interactions energy: -283.148 where: short stacking energy: -122.576 Base-Backbone interact. energy: -1.295 local terms energy: -130.260047 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -411.976137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.976137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.598389 (E_RNA) where: Base-Base interactions energy: -273.725 where: short stacking energy: -116.806 Base-Backbone interact. energy: -0.541 local terms energy: -140.332921 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -552.173478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.173478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.613809 (E_RNA) where: Base-Base interactions energy: -374.274 where: short stacking energy: -176.469 Base-Backbone interact. energy: -0.976 local terms energy: -183.363810 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -551.407578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.407578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.341934 (E_RNA) where: Base-Base interactions energy: -375.962 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.822 local terms energy: -181.558272 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -536.059392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.059392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.525768 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.003 local terms energy: -175.251209 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -516.422550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.422550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493242 (E_RNA) where: Base-Base interactions energy: -344.494 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.250 local terms energy: -171.750036 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -495.788339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.788339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.820243 (E_RNA) where: Base-Base interactions energy: -343.035 where: short stacking energy: -160.346 Base-Backbone interact. energy: 2.026 local terms energy: -164.811333 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -465.976964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.976964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.872119 (E_RNA) where: Base-Base interactions energy: -314.356 where: short stacking energy: -142.950 Base-Backbone interact. energy: -1.265 local terms energy: -153.251415 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -454.625139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.625139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.800701 (E_RNA) where: Base-Base interactions energy: -297.793 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.084 local terms energy: -157.923135 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -449.402973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.402973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.358862 (E_RNA) where: Base-Base interactions energy: -292.455 where: short stacking energy: -137.781 Base-Backbone interact. energy: -0.054 local terms energy: -157.850127 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -386.700468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.700468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.617105 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.374 local terms energy: -123.931560 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.917 (S_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: 31 Temperature: 1.350000 Total energy: -422.261348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.261348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.525739 (E_RNA) where: Base-Base interactions energy: -286.116 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.467 local terms energy: -135.942680 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -548.468918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.926156 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.547 local terms energy: -181.054121 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -546.161014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.161014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.511750 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -183.299 Base-Backbone interact. energy: 0.108 local terms energy: -174.016196 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -540.079523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.079523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.736748 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -169.860 Base-Backbone interact. energy: -2.068 local terms energy: -175.184240 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -516.272670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.272670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.620599 (E_RNA) where: Base-Base interactions energy: -352.201 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.647 local terms energy: -168.772343 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -472.260643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.260643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.584027 (E_RNA) where: Base-Base interactions energy: -317.978 where: short stacking energy: -149.997 Base-Backbone interact. energy: 0.362 local terms energy: -154.968965 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -474.744397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.744397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.552121 (E_RNA) where: Base-Base interactions energy: -328.912 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.525 local terms energy: -154.115218 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -439.094127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.094127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.080266 (E_RNA) where: Base-Base interactions energy: -303.826 where: short stacking energy: -134.285 Base-Backbone interact. energy: 0.515 local terms energy: -137.768804 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 1.986 (S_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: -433.527409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.527409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.686841 (E_RNA) where: Base-Base interactions energy: -302.456 where: short stacking energy: -132.090 Base-Backbone interact. energy: -1.454 local terms energy: -132.776796 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 3.159 (S_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: 32 Temperature: 1.300000 Total energy: -420.774757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.774757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.347116 (E_RNA) where: Base-Base interactions energy: -281.017 where: short stacking energy: -108.980 Base-Backbone interact. energy: -0.673 local terms energy: -139.657132 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -399.790940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.790940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.199474 (E_RNA) where: Base-Base interactions energy: -275.002 where: short stacking energy: -105.014 Base-Backbone interact. energy: 2.552 local terms energy: -128.749405 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -538.618255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.618255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101910 (E_RNA) where: Base-Base interactions energy: -371.778 where: short stacking energy: -182.391 Base-Backbone interact. energy: -0.971 local terms energy: -173.352903 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 7.484 (S_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: 33 Temperature: 0.950000 Total energy: -557.541120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.787777 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.334 local terms energy: -186.230274 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -540.579813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.579813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.971446 (E_RNA) where: Base-Base interactions energy: -369.570 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.621 local terms energy: -175.780433 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -515.496505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.496505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.582834 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.227 local terms energy: -170.265550 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -463.999740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.999740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887225 (E_RNA) where: Base-Base interactions energy: -307.342 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.015 local terms energy: -157.531023 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -481.708327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.708327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.184379 (E_RNA) where: Base-Base interactions energy: -331.053 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.244 local terms energy: -155.887521 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -425.995180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.995180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.102878 (E_RNA) where: Base-Base interactions energy: -276.732 where: short stacking energy: -112.808 Base-Backbone interact. energy: -0.184 local terms energy: -150.187498 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -420.293147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.293147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.001732 (E_RNA) where: Base-Base interactions energy: -280.228 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.153 local terms energy: -141.621208 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -437.663912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.663912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.668737 (E_RNA) where: Base-Base interactions energy: -285.013 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.702 local terms energy: -152.954162 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -400.163218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.163218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.731676 (E_RNA) where: Base-Base interactions energy: -275.146 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.542 local terms energy: -126.043766 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -565.147030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058991 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -182.805 Base-Backbone interact. energy: 0.216 local terms energy: -178.554007 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -543.595331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082333 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.826 local terms energy: -174.968659 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -528.173103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.173103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314863 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.110 local terms energy: -165.631072 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -502.835746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.835746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.907899 (E_RNA) where: Base-Base interactions energy: -343.759 where: short stacking energy: -149.884 Base-Backbone interact. energy: 0.246 local terms energy: -164.394984 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -470.001819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.001819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571815 (E_RNA) where: Base-Base interactions energy: -320.195 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.827 local terms energy: -154.550201 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -484.357151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.357151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.746257 (E_RNA) where: Base-Base interactions energy: -319.580 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.451 local terms energy: -166.714925 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -440.311661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.311661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.477474 (E_RNA) where: Base-Base interactions energy: -288.487 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.258 local terms energy: -156.731966 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -419.094874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.094874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.594225 (E_RNA) where: Base-Base interactions energy: -278.076 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.248 local terms energy: -143.269739 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -412.285692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.285692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.975813 (E_RNA) where: Base-Base interactions energy: -270.008 where: short stacking energy: -121.251 Base-Backbone interact. energy: -0.586 local terms energy: -142.381178 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -377.643278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.643278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.760067 (E_RNA) where: Base-Base interactions energy: -258.162 where: short stacking energy: -106.445 Base-Backbone interact. energy: -0.155 local terms energy: -120.443298 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 1.117 (S_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: -559.977945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.684120 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.648 local terms energy: -187.763093 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -543.097330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.391549 (E_RNA) where: Base-Base interactions energy: -365.960 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.217 local terms energy: -185.214290 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -531.031335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.031335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.863594 (E_RNA) where: Base-Base interactions energy: -353.910 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.162 local terms energy: -181.792049 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -507.884925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.884925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890544 (E_RNA) where: Base-Base interactions energy: -347.764 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.115 local terms energy: -170.011604 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 10.006 (S_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: 35 Temperature: 1.100000 Total energy: -470.778971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.778971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.220818 (E_RNA) where: Base-Base interactions energy: -310.756 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.711 local terms energy: -162.753392 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -439.492308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.492308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.798107 (E_RNA) where: Base-Base interactions energy: -301.402 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.206 local terms energy: -141.190334 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -464.122589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.122589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.132853 (E_RNA) where: Base-Base interactions energy: -308.589 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.162 local terms energy: -156.381558 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 1.010 (S_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: 35 Temperature: 1.250000 Total energy: -404.201507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.201507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.929187 (E_RNA) where: Base-Base interactions energy: -276.360 where: short stacking energy: -118.748 Base-Backbone interact. energy: -0.582 local terms energy: -127.986988 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -390.640832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.640832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.486348 (E_RNA) where: Base-Base interactions energy: -255.472 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.291 local terms energy: -135.722692 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -378.327557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.327557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.744765 (E_RNA) where: Base-Base interactions energy: -258.139 where: short stacking energy: -113.664 Base-Backbone interact. energy: -2.158 local terms energy: -118.448428 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -530.596859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.596859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.580954 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.719 local terms energy: -169.843238 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -548.606563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606563 (E_RNA) where: Base-Base interactions energy: -369.936 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.823 local terms energy: -177.847834 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -52.623 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -534.259309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.259309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.064671 (E_RNA) where: Base-Base interactions energy: -361.378 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.783 local terms energy: -176.903991 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -501.232196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.232196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.717859 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -166.182 Base-Backbone interact. energy: 0.174 local terms energy: -163.285774 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -472.678505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.678505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.662518 (E_RNA) where: Base-Base interactions energy: -309.592 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.592 local terms energy: -166.477756 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -418.417046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.417046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.694006 (E_RNA) where: Base-Base interactions energy: -271.948 where: short stacking energy: -124.218 Base-Backbone interact. energy: -0.618 local terms energy: -153.128032 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -485.072312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.072312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.594570 (E_RNA) where: Base-Base interactions energy: -324.764 where: short stacking energy: -123.853 Base-Backbone interact. energy: -0.723 local terms energy: -160.107454 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -406.069912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.069912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.073784 (E_RNA) where: Base-Base interactions energy: -269.005 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.027 local terms energy: -138.041335 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -391.131327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.131327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.596125 (E_RNA) where: Base-Base interactions energy: -277.036 where: short stacking energy: -126.058 Base-Backbone interact. energy: -1.325 local terms energy: -113.235348 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -391.907605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.793556 (E_RNA) where: Base-Base interactions energy: -256.638 where: short stacking energy: -113.614 Base-Backbone interact. energy: 0.796 local terms energy: -136.951789 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -552.853190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.853190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.962994 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -172.337 Base-Backbone interact. energy: 1.992 local terms energy: -174.144757 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -546.509756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.509756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798755 (E_RNA) where: Base-Base interactions energy: -369.925 where: short stacking energy: -173.472 Base-Backbone interact. energy: -1.779 local terms energy: -182.094752 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -526.492263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.492263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.624573 (E_RNA) where: Base-Base interactions energy: -359.095 where: short stacking energy: -174.908 Base-Backbone interact. energy: 0.387 local terms energy: -167.917227 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -501.825016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.825016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.323964 (E_RNA) where: Base-Base interactions energy: -330.274 where: short stacking energy: -148.665 Base-Backbone interact. energy: 0.194 local terms energy: -180.244051 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -497.539807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.539807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.981106 (E_RNA) where: Base-Base interactions energy: -328.432 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.682 local terms energy: -171.867105 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -487.321188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.321188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.915200 (E_RNA) where: Base-Base interactions energy: -329.020 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.194 local terms energy: -158.700776 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -403.311891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.311891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.128718 (E_RNA) where: Base-Base interactions energy: -265.349 where: short stacking energy: -112.573 Base-Backbone interact. energy: -0.587 local terms energy: -143.193022 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -397.509485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.509485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.392008 (E_RNA) where: Base-Base interactions energy: -263.515 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.256 local terms energy: -134.621470 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -384.699410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.699410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.831610 (E_RNA) where: Base-Base interactions energy: -253.760 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.508 local terms energy: -132.563011 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -411.913514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.913514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.291962 (E_RNA) where: Base-Base interactions energy: -279.799 where: short stacking energy: -127.747 Base-Backbone interact. energy: -0.057 local terms energy: -132.436257 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -550.086618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.086618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.303754 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.383 local terms energy: -187.938506 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -541.618127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.618127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638587 (E_RNA) where: Base-Base interactions energy: -379.926 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.024 local terms energy: -173.688246 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 12.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -539.387971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.387971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.633382 (E_RNA) where: Base-Base interactions energy: -373.151 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.398 local terms energy: -166.084537 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -492.460065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.460065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.522961 (E_RNA) where: Base-Base interactions energy: -330.849 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.019 local terms energy: -168.655412 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -499.370768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.370768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.286127 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.763 local terms energy: -161.637738 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -489.709362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.709362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.184756 (E_RNA) where: Base-Base interactions energy: -333.321 where: short stacking energy: -157.793 Base-Backbone interact. energy: 0.389 local terms energy: -157.252184 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -451.216987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.216987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.622596 (E_RNA) where: Base-Base interactions energy: -302.537 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.163 local terms energy: -155.922851 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -397.086248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.086248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.407484 (E_RNA) where: Base-Base interactions energy: -263.321 where: short stacking energy: -111.241 Base-Backbone interact. energy: 0.052 local terms energy: -136.137955 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -394.552248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.552248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.271742 (E_RNA) where: Base-Base interactions energy: -254.788 where: short stacking energy: -123.793 Base-Backbone interact. energy: -0.750 local terms energy: -140.733304 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -379.826467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.935852 (E_RNA) where: Base-Base interactions energy: -261.907 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.287 local terms energy: -120.741945 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -552.538241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.538241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.225028 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -176.337 Base-Backbone interact. energy: -1.014 local terms energy: -172.251481 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -538.582829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.582829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565338 (E_RNA) where: Base-Base interactions energy: -371.380 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.325 local terms energy: -175.860379 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -543.617537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757097 (E_RNA) where: Base-Base interactions energy: -370.679 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.610 local terms energy: -172.467791 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -522.266836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.266836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.644914 (E_RNA) where: Base-Base interactions energy: -359.729 where: short stacking energy: -159.968 Base-Backbone interact. energy: 1.123 local terms energy: -164.038319 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -497.763664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.763664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.214914 (E_RNA) where: Base-Base interactions energy: -336.385 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.253 local terms energy: -164.576565 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 3.451 (S_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: 39 Temperature: 1.150000 Total energy: -498.956998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.956998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.822487 (E_RNA) where: Base-Base interactions energy: -339.800 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.915 local terms energy: -163.106725 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 4.865 (S_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: 39 Temperature: 1.200000 Total energy: -449.915530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.915530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.200850 (E_RNA) where: Base-Base interactions energy: -303.677 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.772 local terms energy: -145.751974 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -462.291729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.291729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.648778 (E_RNA) where: Base-Base interactions energy: -308.567 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.273 local terms energy: -156.808667 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -400.389367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.389367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.864108 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -122.355 Base-Backbone interact. energy: -0.379 local terms energy: -140.050120 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -405.647613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.647613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.323885 (E_RNA) where: Base-Base interactions energy: -255.540 where: short stacking energy: -124.099 Base-Backbone interact. energy: -0.315 local terms energy: -153.468641 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -559.103675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.103675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.444716 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -176.992 Base-Backbone interact. energy: -0.750 local terms energy: -172.511812 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -540.209562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.209562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708189 (E_RNA) where: Base-Base interactions energy: -369.108 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.241 local terms energy: -176.359070 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -536.930353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.930353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.362563 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.005 local terms energy: -179.927412 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -523.627500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.627500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.421061 (E_RNA) where: Base-Base interactions energy: -350.042 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.701 local terms energy: -173.677927 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -53.340 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -489.542489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.542489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.790672 (E_RNA) where: Base-Base interactions energy: -336.191 where: short stacking energy: -153.607 Base-Backbone interact. energy: 0.420 local terms energy: -157.019192 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -487.808606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.808606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.349024 (E_RNA) where: Base-Base interactions energy: -347.243 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.241 local terms energy: -144.865872 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -475.461572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.461572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.741394 (E_RNA) where: Base-Base interactions energy: -317.824 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.015 local terms energy: -158.901715 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -410.173313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.173313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.108050 (E_RNA) where: Base-Base interactions energy: -269.990 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.556 local terms energy: -143.562364 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 3.935 (S_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: 40 Temperature: 1.300000 Total energy: -436.978628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.978628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.346312 (E_RNA) where: Base-Base interactions energy: -302.702 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.517 local terms energy: -134.127537 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -390.141428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.141428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.454545 (E_RNA) where: Base-Base interactions energy: -253.256 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.363 local terms energy: -136.835561 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -545.380565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.380565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.911138 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.415 local terms energy: -178.490236 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -555.691427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800374 (E_RNA) where: Base-Base interactions energy: -378.144 where: short stacking energy: -173.487 Base-Backbone interact. energy: 0.130 local terms energy: -180.786085 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -530.178762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.178762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.592678 (E_RNA) where: Base-Base interactions energy: -359.865 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.461 local terms energy: -170.267035 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -503.550444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.342552 (E_RNA) where: Base-Base interactions energy: -332.146 where: short stacking energy: -162.024 Base-Backbone interact. energy: 0.901 local terms energy: -175.097057 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 2.792 (S_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: 41 Temperature: 1.100000 Total energy: -504.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156768 (E_RNA) where: Base-Base interactions energy: -332.748 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.570 local terms energy: -172.838941 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -453.439559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.439559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.481593 (E_RNA) where: Base-Base interactions energy: -300.753 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.319 local terms energy: -153.409536 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -471.912207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.912207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.457847 (E_RNA) where: Base-Base interactions energy: -329.476 where: short stacking energy: -137.981 Base-Backbone interact. energy: 1.610 local terms energy: -145.590997 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -415.459273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.459273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.500708 (E_RNA) where: Base-Base interactions energy: -259.714 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.215 local terms energy: -156.571463 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -399.875696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.875696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.139685 (E_RNA) where: Base-Base interactions energy: -270.940 where: short stacking energy: -115.036 Base-Backbone interact. energy: -1.185 local terms energy: -134.014830 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 6.264 (S_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: 41 Temperature: 1.350000 Total energy: -417.567071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.567071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.090655 (E_RNA) where: Base-Base interactions energy: -280.999 where: short stacking energy: -127.304 Base-Backbone interact. energy: -0.160 local terms energy: -136.932181 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -574.718164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.312693 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -181.963 Base-Backbone interact. energy: 0.509 local terms energy: -198.306809 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -58.157 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -549.342302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410759 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.717 local terms energy: -176.678891 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -532.802812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.802812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.248740 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.004 local terms energy: -169.285827 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -492.432216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.432216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.835134 (E_RNA) where: Base-Base interactions energy: -342.115 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.429 local terms energy: -154.291136 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -503.940416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.940416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.374154 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.576 local terms energy: -169.278787 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -467.537618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.537618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.781742 (E_RNA) where: Base-Base interactions energy: -318.798 where: short stacking energy: -146.114 Base-Backbone interact. energy: 0.692 local terms energy: -149.675710 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -475.274219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.274219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.343191 (E_RNA) where: Base-Base interactions energy: -323.220 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.190 local terms energy: -151.933497 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -413.404894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.404894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.949508 (E_RNA) where: Base-Base interactions energy: -273.564 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.381 local terms energy: -140.004225 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -447.599361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.599361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.776857 (E_RNA) where: Base-Base interactions energy: -304.870 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.059 local terms energy: -142.848118 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -377.494888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.494888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460724 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.484 local terms energy: -123.749645 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 5.966 (S_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: 43 Temperature: 0.900000 Total energy: -576.126077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.126077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442042 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -179.294 Base-Backbone interact. energy: -0.327 local terms energy: -183.829642 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -56.687 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -538.313477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.313477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031103 (E_RNA) where: Base-Base interactions energy: -368.535 where: short stacking energy: -173.958 Base-Backbone interact. energy: 0.543 local terms energy: -175.039748 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -532.805677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.805677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.084498 (E_RNA) where: Base-Base interactions energy: -353.187 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.316 local terms energy: -179.581343 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -513.238281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.238281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.343009 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.832 local terms energy: -158.444136 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -509.602755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.729117 (E_RNA) where: Base-Base interactions energy: -345.067 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.081 local terms energy: -164.581418 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -490.524877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.524877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.093096 (E_RNA) where: Base-Base interactions energy: -328.340 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.287 local terms energy: -162.466024 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -441.146801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.146801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.709701 (E_RNA) where: Base-Base interactions energy: -290.328 where: short stacking energy: -126.383 Base-Backbone interact. energy: 0.639 local terms energy: -152.020001 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -470.722183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.722183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.126000 (E_RNA) where: Base-Base interactions energy: -307.951 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.878 local terms energy: -162.296747 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -394.144207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.981004 (E_RNA) where: Base-Base interactions energy: -258.634 where: short stacking energy: -118.425 Base-Backbone interact. energy: -0.117 local terms energy: -137.229491 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -389.805186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.805186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.848325 (E_RNA) where: Base-Base interactions energy: -280.824 where: short stacking energy: -125.995 Base-Backbone interact. energy: 0.956 local terms energy: -118.980985 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -553.532090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.532090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.054642 (E_RNA) where: Base-Base interactions energy: -376.286 where: short stacking energy: -178.347 Base-Backbone interact. energy: -0.709 local terms energy: -181.060435 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -553.823708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.823708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640361 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.013 local terms energy: -184.040773 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -530.596217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.596217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.737714 (E_RNA) where: Base-Base interactions energy: -362.500 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.010 local terms energy: -171.228198 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -514.768978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.768978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.326159 (E_RNA) where: Base-Base interactions energy: -346.543 where: short stacking energy: -155.228 Base-Backbone interact. energy: -1.001 local terms energy: -171.782532 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -515.034169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.034169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.445264 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.094 local terms energy: -168.997549 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -475.591986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.591986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.530782 (E_RNA) where: Base-Base interactions energy: -334.485 where: short stacking energy: -146.431 Base-Backbone interact. energy: 0.547 local terms energy: -148.592532 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -451.030787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.030787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.511218 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -127.906 Base-Backbone interact. energy: -0.241 local terms energy: -149.291253 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -401.438990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.438990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.007692 (E_RNA) where: Base-Base interactions energy: -270.558 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.413 local terms energy: -133.036990 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -396.458647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.458647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.022713 (E_RNA) where: Base-Base interactions energy: -279.695 where: short stacking energy: -115.416 Base-Backbone interact. energy: 2.070 local terms energy: -119.397710 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -384.777032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.777032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.331797 (E_RNA) where: Base-Base interactions energy: -260.847 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.404 local terms energy: -128.080372 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -564.670642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267847 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -180.517 Base-Backbone interact. energy: -0.063 local terms energy: -185.080512 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -54.043 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -548.776648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.776648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.144894 (E_RNA) where: Base-Base interactions energy: -362.561 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.010 local terms energy: -190.573372 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -539.657902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.657902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258089 (E_RNA) where: Base-Base interactions energy: -365.478 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.136 local terms energy: -176.643423 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -522.139375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.139375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.719489 (E_RNA) where: Base-Base interactions energy: -354.789 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.599 local terms energy: -171.331286 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -506.842467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.842467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.072449 (E_RNA) where: Base-Base interactions energy: -341.319 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.186 local terms energy: -166.568084 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -491.745566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.745566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.091289 (E_RNA) where: Base-Base interactions energy: -336.414 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.126 local terms energy: -158.551659 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -433.008780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.008780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.809383 (E_RNA) where: Base-Base interactions energy: -294.553 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.760 local terms energy: -141.497088 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -414.411104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.411104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.258331 (E_RNA) where: Base-Base interactions energy: -274.258 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.611 local terms energy: -140.388979 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -389.028382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.028382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.107883 (E_RNA) where: Base-Base interactions energy: -254.609 where: short stacking energy: -108.748 Base-Backbone interact. energy: -1.475 local terms energy: -134.023720 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -388.718292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.718292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.448058 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.384 local terms energy: -136.800668 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 9.730 (S_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: 46 Temperature: 0.900000 Total energy: -540.802700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.182042 (E_RNA) where: Base-Base interactions energy: -363.404 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.356 local terms energy: -181.422526 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -542.951747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219311 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.010 local terms energy: -176.762279 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -532.822268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.822268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.895093 (E_RNA) where: Base-Base interactions energy: -373.495 where: short stacking energy: -168.199 Base-Backbone interact. energy: 0.388 local terms energy: -164.788841 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -506.323057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.323057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.155642 (E_RNA) where: Base-Base interactions energy: -348.634 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.289 local terms energy: -162.232438 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 4.833 (S_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: 46 Temperature: 1.100000 Total energy: -496.291357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.291357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.002784 (E_RNA) where: Base-Base interactions energy: -333.478 where: short stacking energy: -157.436 Base-Backbone interact. energy: 0.494 local terms energy: -164.019043 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -477.519333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.519333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.216555 (E_RNA) where: Base-Base interactions energy: -318.017 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.788 local terms energy: -161.411970 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -455.705833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.705833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.048036 (E_RNA) where: Base-Base interactions energy: -300.005 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.323 local terms energy: -158.720428 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -400.578197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.578197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.805048 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -116.466 Base-Backbone interact. energy: -0.846 local terms energy: -139.433924 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -414.444542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.444542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.796206 (E_RNA) where: Base-Base interactions energy: -274.546 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.291 local terms energy: -139.959309 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -379.096270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.096270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.361250 (E_RNA) where: Base-Base interactions energy: -263.558 where: short stacking energy: -118.238 Base-Backbone interact. energy: 0.915 local terms energy: -122.718571 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 6.265 (S_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: 47 Temperature: 0.900000 Total energy: -566.262913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.262913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.745636 (E_RNA) where: Base-Base interactions energy: -387.260 where: short stacking energy: -182.666 Base-Backbone interact. energy: -0.264 local terms energy: -183.221161 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -545.625011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.625011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360377 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -167.707 Base-Backbone interact. energy: 1.451 local terms energy: -171.862813 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -549.935445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.057570 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -179.743 Base-Backbone interact. energy: -0.085 local terms energy: -178.748864 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -516.690145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.109932 (E_RNA) where: Base-Base interactions energy: -344.904 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.329 local terms energy: -172.877169 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -497.613595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.613595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.578827 (E_RNA) where: Base-Base interactions energy: -331.403 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.262 local terms energy: -170.913123 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -487.243489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.243489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042898 (E_RNA) where: Base-Base interactions energy: -331.031 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.232 local terms energy: -160.779695 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. 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: -459.703401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.703401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.555164 (E_RNA) where: Base-Base interactions energy: -309.169 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.192 local terms energy: -155.194410 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 4.852 (S_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: 47 Temperature: 1.250000 Total energy: -417.716066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.716066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.391035 (E_RNA) where: Base-Base interactions energy: -293.326 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.048 local terms energy: -125.017399 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -395.878505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.878505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.073934 (E_RNA) where: Base-Base interactions energy: -274.840 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.384 local terms energy: -120.849738 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -395.574059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.574059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.234090 (E_RNA) where: Base-Base interactions energy: -269.537 where: short stacking energy: -111.986 Base-Backbone interact. energy: -0.393 local terms energy: -126.304112 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -571.626576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508882 (E_RNA) where: Base-Base interactions energy: -383.648 where: short stacking energy: -178.234 Base-Backbone interact. energy: -3.365 local terms energy: -189.496141 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -546.753170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.753170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.058677 (E_RNA) where: Base-Base interactions energy: -370.277 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.278 local terms energy: -179.502815 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -531.497010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.497010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.353272 (E_RNA) where: Base-Base interactions energy: -356.310 where: short stacking energy: -161.426 Base-Backbone interact. energy: 0.012 local terms energy: -178.055569 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 2.856 (S_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: 48 Temperature: 1.050000 Total energy: -526.950530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.950530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.862935 (E_RNA) where: Base-Base interactions energy: -349.504 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.639 local terms energy: -177.720104 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -500.380031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.380031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.894557 (E_RNA) where: Base-Base interactions energy: -353.028 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.019 local terms energy: -154.847448 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -493.523864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.523864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992858 (E_RNA) where: Base-Base interactions energy: -331.704 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.088 local terms energy: -167.200246 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -434.307184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.307184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.540607 (E_RNA) where: Base-Base interactions energy: -292.817 where: short stacking energy: -129.925 Base-Backbone interact. energy: -1.157 local terms energy: -151.566825 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 11.233 (S_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: 48 Temperature: 1.250000 Total energy: -417.428007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.428007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.882379 (E_RNA) where: Base-Base interactions energy: -287.940 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.377 local terms energy: -129.565612 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -384.297086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.297086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.832532 (E_RNA) where: Base-Base interactions energy: -259.689 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.881 local terms energy: -129.262282 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -383.919996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.919996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.053385 (E_RNA) where: Base-Base interactions energy: -254.996 where: short stacking energy: -108.107 Base-Backbone interact. energy: -0.131 local terms energy: -129.925918 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -562.449397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875678 (E_RNA) where: Base-Base interactions energy: -386.785 where: short stacking energy: -178.972 Base-Backbone interact. energy: -0.066 local terms energy: -179.024541 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -535.676323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.676323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700499 (E_RNA) where: Base-Base interactions energy: -357.023 where: short stacking energy: -169.175 Base-Backbone interact. energy: -3.630 local terms energy: -181.047743 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -54.162 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -531.522699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.522699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373921 (E_RNA) where: Base-Base interactions energy: -369.467 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.811 local terms energy: -168.095887 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -527.962531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.962531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.584795 (E_RNA) where: Base-Base interactions energy: -357.830 where: short stacking energy: -171.834 Base-Backbone interact. energy: 0.109 local terms energy: -170.863942 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -504.237319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.237319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.610346 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.130 local terms energy: -160.162650 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -482.448896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.448896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.241700 (E_RNA) where: Base-Base interactions energy: -321.939 where: short stacking energy: -147.167 Base-Backbone interact. energy: -0.186 local terms energy: -164.116554 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -449.339891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.339891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.394003 (E_RNA) where: Base-Base interactions energy: -302.651 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.869 local terms energy: -153.873501 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -436.929523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.929523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.252837 (E_RNA) where: Base-Base interactions energy: -286.865 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.334 local terms energy: -150.053969 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -404.642029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.642029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.328838 (E_RNA) where: Base-Base interactions energy: -265.560 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.408 local terms energy: -139.361023 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -385.953471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.953471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.838594 (E_RNA) where: Base-Base interactions energy: -252.862 where: short stacking energy: -122.256 Base-Backbone interact. energy: 1.384 local terms energy: -137.360259 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -559.670529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.670529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816812 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -183.519 Base-Backbone interact. energy: -0.549 local terms energy: -192.378202 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -530.151807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.151807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.285819 (E_RNA) where: Base-Base interactions energy: -355.927 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.034 local terms energy: -178.324725 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 4.134 (S_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: 50 Temperature: 1.000000 Total energy: -536.438867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.438867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.037684 (E_RNA) where: Base-Base interactions energy: -370.557 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.021 local terms energy: -167.460172 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 1.599 (S_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: 50 Temperature: 1.050000 Total energy: -523.163461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.163461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618103 (E_RNA) where: Base-Base interactions energy: -354.703 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.616 local terms energy: -174.298997 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -498.383350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.383350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.332959 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.286 local terms energy: -171.100703 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -481.410615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.410615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.575680 (E_RNA) where: Base-Base interactions energy: -321.792 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.508 local terms energy: -163.275550 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 4.165 (S_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: 50 Temperature: 1.200000 Total energy: -473.446263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.446263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.298675 (E_RNA) where: Base-Base interactions energy: -322.933 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.487 local terms energy: -151.878312 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -432.666889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.666889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.725606 (E_RNA) where: Base-Base interactions energy: -296.596 where: short stacking energy: -120.085 Base-Backbone interact. energy: 0.244 local terms energy: -140.373663 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -391.305281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.305281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.104360 (E_RNA) where: Base-Base interactions energy: -270.131 where: short stacking energy: -119.295 Base-Backbone interact. energy: -0.775 local terms energy: -125.197585 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -382.049740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.049740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.751439 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.523 local terms energy: -123.955869 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -549.626044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.626044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233869 (E_RNA) where: Base-Base interactions energy: -377.510 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.774 local terms energy: -180.949493 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 9.608 (S_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: 51 Temperature: 0.950000 Total energy: -544.782530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.251944 (E_RNA) where: Base-Base interactions energy: -370.679 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.709 local terms energy: -173.864199 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -536.302529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.302529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584558 (E_RNA) where: Base-Base interactions energy: -367.460 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.100 local terms energy: -172.024613 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -506.068116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.068116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.509321 (E_RNA) where: Base-Base interactions energy: -341.604 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.592 local terms energy: -173.312926 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -512.880883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.470377 (E_RNA) where: Base-Base interactions energy: -347.665 where: short stacking energy: -155.138 Base-Backbone interact. energy: 0.235 local terms energy: -171.040115 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -507.332348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.332348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119566 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -137.559 Base-Backbone interact. energy: -0.124 local terms energy: -160.969409 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 4.787 (S_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: 51 Temperature: 1.200000 Total energy: -437.426423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.426423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.778431 (E_RNA) where: Base-Base interactions energy: -298.633 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.776 local terms energy: -138.369856 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -449.334537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.334537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971835 (E_RNA) where: Base-Base interactions energy: -322.577 where: short stacking energy: -135.384 Base-Backbone interact. energy: -0.560 local terms energy: -130.834908 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -390.811337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.811337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.228851 (E_RNA) where: Base-Base interactions energy: -266.535 where: short stacking energy: -113.622 Base-Backbone interact. energy: -0.064 local terms energy: -124.629673 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -373.494994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.494994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.945949 (E_RNA) where: Base-Base interactions energy: -260.866 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.491 local terms energy: -115.588980 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -552.266794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534995 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.312 local terms energy: -184.049826 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -537.433747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.433747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677849 (E_RNA) where: Base-Base interactions energy: -377.287 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.654 local terms energy: -171.737245 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -53.965 Dist. restrs. and SS energy: 12.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -550.759293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.245002 (E_RNA) where: Base-Base interactions energy: -379.351 where: short stacking energy: -184.202 Base-Backbone interact. energy: -0.290 local terms energy: -175.603841 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -510.838722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.838722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.694518 (E_RNA) where: Base-Base interactions energy: -343.050 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.263 local terms energy: -177.382182 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 9.856 (S_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: 52 Temperature: 1.100000 Total energy: -485.677004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.677004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.189032 (E_RNA) where: Base-Base interactions energy: -327.686 where: short stacking energy: -143.363 Base-Backbone interact. energy: 0.330 local terms energy: -165.832447 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -502.228086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.228086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.471209 (E_RNA) where: Base-Base interactions energy: -352.390 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.451 local terms energy: -153.630163 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -464.645480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.645480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.499406 (E_RNA) where: Base-Base interactions energy: -308.789 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.592 local terms energy: -164.118402 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 8.854 (S_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: 52 Temperature: 1.250000 Total energy: -392.464744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.464744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.455056 (E_RNA) where: Base-Base interactions energy: -262.690 where: short stacking energy: -105.054 Base-Backbone interact. energy: -0.545 local terms energy: -132.219326 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -406.303859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.303859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.752255 (E_RNA) where: Base-Base interactions energy: -283.346 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.119 local terms energy: -123.286949 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -382.591148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.591148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.252351 (E_RNA) where: Base-Base interactions energy: -251.601 where: short stacking energy: -116.296 Base-Backbone interact. energy: 3.847 local terms energy: -135.498419 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -557.043734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.043734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420224 (E_RNA) where: Base-Base interactions energy: -375.759 where: short stacking energy: -184.139 Base-Backbone interact. energy: 2.115 local terms energy: -183.776132 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -534.959538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.959538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.541911 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -167.970 Base-Backbone interact. energy: -1.209 local terms energy: -169.212283 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -526.239344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.239344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.925507 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.113 local terms energy: -177.280962 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -497.880632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.880632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.123966 (E_RNA) where: Base-Base interactions energy: -335.344 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.450 local terms energy: -166.330147 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -486.172406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.172406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.071733 (E_RNA) where: Base-Base interactions energy: -331.219 where: short stacking energy: -138.173 Base-Backbone interact. energy: -0.204 local terms energy: -164.648477 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 9.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -475.330167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.330167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.574193 (E_RNA) where: Base-Base interactions energy: -326.199 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.261 local terms energy: -156.114613 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. 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: -456.892892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.892892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.490499 (E_RNA) where: Base-Base interactions energy: -308.651 where: short stacking energy: -129.089 Base-Backbone interact. energy: -0.249 local terms energy: -154.590749 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -391.877615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.423130 (E_RNA) where: Base-Base interactions energy: -262.862 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.377 local terms energy: -133.184927 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -389.176929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.176929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.894226 (E_RNA) where: Base-Base interactions energy: -266.386 where: short stacking energy: -116.827 Base-Backbone interact. energy: 0.948 local terms energy: -125.456091 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -385.904299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.904299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.221845 (E_RNA) where: Base-Base interactions energy: -242.725 where: short stacking energy: -115.575 Base-Backbone interact. energy: -1.037 local terms energy: -142.460080 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -554.018026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.256638 (E_RNA) where: Base-Base interactions energy: -370.223 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.893 local terms energy: -183.140078 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -529.487064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.487064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.620235 (E_RNA) where: Base-Base interactions energy: -359.007 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.026 local terms energy: -175.587580 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -512.874335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.574593 (E_RNA) where: Base-Base interactions energy: -357.791 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.770 local terms energy: -159.013876 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -516.779350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.779350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463944 (E_RNA) where: Base-Base interactions energy: -358.002 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.014 local terms energy: -169.448767 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -485.502421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.502421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.723255 (E_RNA) where: Base-Base interactions energy: -332.191 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.299 local terms energy: -161.233481 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -485.355823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.355823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.142671 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -139.124 Base-Backbone interact. energy: 2.013 local terms energy: -161.078531 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. 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: -461.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.633576 (E_RNA) where: Base-Base interactions energy: -313.647 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.661 local terms energy: -155.325823 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -413.451411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.451411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.220349 (E_RNA) where: Base-Base interactions energy: -275.140 where: short stacking energy: -118.389 Base-Backbone interact. energy: -0.150 local terms energy: -141.929525 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -438.054478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.054478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.796767 (E_RNA) where: Base-Base interactions energy: -292.752 where: short stacking energy: -122.894 Base-Backbone interact. energy: -1.347 local terms energy: -144.697660 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -392.213172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.213172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.709412 (E_RNA) where: Base-Base interactions energy: -276.184 where: short stacking energy: -121.914 Base-Backbone interact. energy: -0.409 local terms energy: -121.117230 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -556.861456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.861456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990754 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -179.375 Base-Backbone interact. energy: -0.113 local terms energy: -179.772185 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -542.274486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890559 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -164.055 Base-Backbone interact. energy: -1.206 local terms energy: -171.928931 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -514.078447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.078447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.791550 (E_RNA) where: Base-Base interactions energy: -358.631 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.341 local terms energy: -161.819235 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -514.923857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.923857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.965504 (E_RNA) where: Base-Base interactions energy: -338.388 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.051 local terms energy: -186.526724 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -486.099462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.099462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.540117 (E_RNA) where: Base-Base interactions energy: -343.023 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.145 local terms energy: -150.371834 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 7.441 (S_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: 55 Temperature: 1.150000 Total energy: -466.037030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.037030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.922912 (E_RNA) where: Base-Base interactions energy: -321.979 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.671 local terms energy: -152.273566 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 8.886 (S_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: 55 Temperature: 1.200000 Total energy: -461.644169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.644169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.492225 (E_RNA) where: Base-Base interactions energy: -318.891 where: short stacking energy: -149.015 Base-Backbone interact. energy: 0.001 local terms energy: -153.602220 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 10.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -421.948853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.948853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.479139 (E_RNA) where: Base-Base interactions energy: -294.486 where: short stacking energy: -127.621 Base-Backbone interact. energy: -0.824 local terms energy: -128.169338 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -413.456643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.456643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.468188 (E_RNA) where: Base-Base interactions energy: -289.669 where: short stacking energy: -120.569 Base-Backbone interact. energy: 2.304 local terms energy: -133.103368 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -375.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.196354 (E_RNA) where: Base-Base interactions energy: -259.369 where: short stacking energy: -104.999 Base-Backbone interact. energy: 0.636 local terms energy: -119.462927 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -551.016997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878127 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.247 local terms energy: -185.754492 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -534.141294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.141294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.134220 (E_RNA) where: Base-Base interactions energy: -371.377 where: short stacking energy: -157.154 Base-Backbone interact. energy: -1.727 local terms energy: -165.030376 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -530.611156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.967063 (E_RNA) where: Base-Base interactions energy: -353.413 where: short stacking energy: -152.020 Base-Backbone interact. energy: 0.121 local terms energy: -185.675188 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -523.661247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.661247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338653 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.009 local terms energy: -176.600864 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -508.517692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.517692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.516038 (E_RNA) where: Base-Base interactions energy: -350.992 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.441 local terms energy: -165.082699 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 7.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -477.886274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.886274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.918919 (E_RNA) where: Base-Base interactions energy: -331.591 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.050 local terms energy: -156.277878 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 10.033 (S_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: 56 Temperature: 1.200000 Total energy: -479.651526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.651526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.486009 (E_RNA) where: Base-Base interactions energy: -342.582 where: short stacking energy: -147.031 Base-Backbone interact. energy: 0.263 local terms energy: -148.167624 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -441.071711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.071711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.008963 (E_RNA) where: Base-Base interactions energy: -302.450 where: short stacking energy: -125.684 Base-Backbone interact. energy: -1.644 local terms energy: -141.915103 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 4.937 (S_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: 56 Temperature: 1.300000 Total energy: -435.015117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.015117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.377719 (E_RNA) where: Base-Base interactions energy: -295.111 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.121 local terms energy: -144.146390 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -401.025560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.025560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.451404 (E_RNA) where: Base-Base interactions energy: -267.481 where: short stacking energy: -113.780 Base-Backbone interact. energy: 1.201 local terms energy: -139.170806 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -557.839039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.975571 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.013 local terms energy: -179.691355 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -528.714931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.714931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911980 (E_RNA) where: Base-Base interactions energy: -372.281 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.130 local terms energy: -166.501651 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -534.567764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.567764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.264620 (E_RNA) where: Base-Base interactions energy: -361.707 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.809 local terms energy: -175.748629 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -498.784955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.784955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.593953 (E_RNA) where: Base-Base interactions energy: -343.509 where: short stacking energy: -142.616 Base-Backbone interact. energy: -0.009 local terms energy: -162.075783 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -506.213047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.213047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.552775 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -153.056 Base-Backbone interact. energy: 1.508 local terms energy: -181.839730 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 13.340 (S_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: 57 Temperature: 1.150000 Total energy: -496.483670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.483670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.392428 (E_RNA) where: Base-Base interactions energy: -342.764 where: short stacking energy: -157.763 Base-Backbone interact. energy: 0.052 local terms energy: -162.680416 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. 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: -462.465632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.465632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.416250 (E_RNA) where: Base-Base interactions energy: -319.040 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.569 local terms energy: -151.806724 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 8.951 (S_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: 57 Temperature: 1.250000 Total energy: -439.800210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.800210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.804820 (E_RNA) where: Base-Base interactions energy: -293.959 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.339 local terms energy: -153.506527 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -463.287540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.287540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.416649 (E_RNA) where: Base-Base interactions energy: -319.798 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.941 local terms energy: -146.677301 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -394.888328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.888328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.790228 (E_RNA) where: Base-Base interactions energy: -255.937 where: short stacking energy: -115.118 Base-Backbone interact. energy: -0.814 local terms energy: -142.038796 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -554.478971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807636 (E_RNA) where: Base-Base interactions energy: -383.514 where: short stacking energy: -175.024 Base-Backbone interact. energy: -1.296 local terms energy: -170.997008 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -533.634670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.634670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.764009 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.680 local terms energy: -171.776136 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -543.997924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.726507 (E_RNA) where: Base-Base interactions energy: -361.970 where: short stacking energy: -179.786 Base-Backbone interact. energy: -0.088 local terms energy: -185.668114 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 3.729 (S_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: 58 Temperature: 1.050000 Total energy: -509.269105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.269105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.941077 (E_RNA) where: Base-Base interactions energy: -347.794 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.141 local terms energy: -169.006274 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 7.672 (S_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: -478.829167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.374545 (E_RNA) where: Base-Base interactions energy: -334.317 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.795 local terms energy: -150.262904 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 6.545 (S_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: -471.974569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.974569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.719228 (E_RNA) where: Base-Base interactions energy: -326.958 where: short stacking energy: -141.202 Base-Backbone interact. energy: -0.402 local terms energy: -155.359548 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -462.352053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.352053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.050152 (E_RNA) where: Base-Base interactions energy: -319.821 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.210 local terms energy: -148.019344 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -456.231918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.231918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.210482 (E_RNA) where: Base-Base interactions energy: -316.913 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.160 local terms energy: -150.137310 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -437.732613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.732613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.288377 (E_RNA) where: Base-Base interactions energy: -299.857 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.428 local terms energy: -141.003253 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -394.688818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.688818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.779927 (E_RNA) where: Base-Base interactions energy: -262.380 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.194 local terms energy: -133.206032 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -538.748153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.748153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210296 (E_RNA) where: Base-Base interactions energy: -365.523 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.012 local terms energy: -175.675529 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -553.261014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.499419 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -183.329 Base-Backbone interact. energy: -0.811 local terms energy: -173.175317 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -522.544731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.544731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.776152 (E_RNA) where: Base-Base interactions energy: -363.483 where: short stacking energy: -145.764 Base-Backbone interact. energy: 1.323 local terms energy: -169.616907 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -522.100624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.100624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.927860 (E_RNA) where: Base-Base interactions energy: -355.061 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.668 local terms energy: -172.198856 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 5.827 (S_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: -505.007975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.007975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.652339 (E_RNA) where: Base-Base interactions energy: -347.608 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.648 local terms energy: -161.395497 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -473.064986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.064986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.812223 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -140.099 Base-Backbone interact. energy: 1.571 local terms energy: -160.604536 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 9.747 (S_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: 59 Temperature: 1.200000 Total energy: -476.708847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.708847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.090327 (E_RNA) where: Base-Base interactions energy: -329.403 where: short stacking energy: -137.651 Base-Backbone interact. energy: -1.670 local terms energy: -152.017675 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -482.477354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.477354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.793895 (E_RNA) where: Base-Base interactions energy: -328.207 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.988 local terms energy: -157.598848 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -460.165527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.165527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.510364 (E_RNA) where: Base-Base interactions energy: -316.595 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.465 local terms energy: -149.450370 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -400.936234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.936234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.697364 (E_RNA) where: Base-Base interactions energy: -261.353 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.182 local terms energy: -140.162383 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -556.020807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.020807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071742 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.032 local terms energy: -180.048583 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -558.819238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169195 (E_RNA) where: Base-Base interactions energy: -377.283 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.118 local terms energy: -185.768291 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. 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: -510.245527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.691765 (E_RNA) where: Base-Base interactions energy: -346.031 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.772 local terms energy: -169.889490 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -506.925714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.925714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.464784 (E_RNA) where: Base-Base interactions energy: -350.171 where: short stacking energy: -160.458 Base-Backbone interact. energy: -1.092 local terms energy: -163.201630 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -510.687494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.687494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.015735 (E_RNA) where: Base-Base interactions energy: -357.753 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.351 local terms energy: -157.911724 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -489.638469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.638469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.536895 (E_RNA) where: Base-Base interactions energy: -343.080 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.232 local terms energy: -154.224772 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 7.898 (S_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: 60 Temperature: 1.200000 Total energy: -471.216260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.216260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734862 (E_RNA) where: Base-Base interactions energy: -330.972 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.942 local terms energy: -144.820989 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 5.519 (S_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: -464.788335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.788335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.921589 (E_RNA) where: Base-Base interactions energy: -313.514 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.018 local terms energy: -153.389695 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 2.133 (S_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: 60 Temperature: 1.300000 Total energy: -396.217567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.217567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.811313 (E_RNA) where: Base-Base interactions energy: -244.496 where: short stacking energy: -112.570 Base-Backbone interact. energy: -0.702 local terms energy: -151.613046 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -393.829470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.829470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.872457 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -108.678 Base-Backbone interact. energy: 1.193 local terms energy: -137.561044 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -549.994984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.994984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.886554 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -179.008 Base-Backbone interact. energy: -0.846 local terms energy: -170.709010 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 3.892 (S_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: 61 Temperature: 0.950000 Total energy: -538.397061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.397061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384041 (E_RNA) where: Base-Base interactions energy: -363.259 where: short stacking energy: -172.239 Base-Backbone interact. energy: -1.057 local terms energy: -179.068528 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -515.074745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.074745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.689344 (E_RNA) where: Base-Base interactions energy: -368.237 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.556 local terms energy: -155.896720 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 9.615 (S_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: 61 Temperature: 1.050000 Total energy: -523.840538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.840538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062482 (E_RNA) where: Base-Base interactions energy: -353.863 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.059 local terms energy: -174.140881 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -478.447136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.447136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.090619 (E_RNA) where: Base-Base interactions energy: -321.218 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.895 local terms energy: -162.977083 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -495.287254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.287254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.974826 (E_RNA) where: Base-Base interactions energy: -351.993 where: short stacking energy: -153.398 Base-Backbone interact. energy: 0.454 local terms energy: -152.435507 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -458.629488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.629488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.223537 (E_RNA) where: Base-Base interactions energy: -312.927 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.958 local terms energy: -150.339053 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -412.082575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.082575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.065192 (E_RNA) where: Base-Base interactions energy: -276.956 where: short stacking energy: -115.741 Base-Backbone interact. energy: -2.475 local terms energy: -133.634050 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -449.721597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.721597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.519333 (E_RNA) where: Base-Base interactions energy: -301.916 where: short stacking energy: -120.947 Base-Backbone interact. energy: -1.580 local terms energy: -147.023308 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -395.847256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.847256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.476045 (E_RNA) where: Base-Base interactions energy: -263.741 where: short stacking energy: -116.909 Base-Backbone interact. energy: 0.169 local terms energy: -132.904667 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -554.995675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440549 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -177.038 Base-Backbone interact. energy: -0.295 local terms energy: -182.935440 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -548.053016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.053016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.764879 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.250 local terms energy: -174.608495 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -531.723196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.723196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.087336 (E_RNA) where: Base-Base interactions energy: -359.711 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.333 local terms energy: -177.043093 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -510.609637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.609637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.352000 (E_RNA) where: Base-Base interactions energy: -345.785 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.717 local terms energy: -172.850807 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -506.128333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.128333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.672171 (E_RNA) where: Base-Base interactions energy: -354.631 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.391 local terms energy: -159.650592 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -503.478161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.478161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.915752 (E_RNA) where: Base-Base interactions energy: -352.885 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.124 local terms energy: -157.906901 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -461.818505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.818505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.314298 (E_RNA) where: Base-Base interactions energy: -316.894 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.960 local terms energy: -152.460401 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 8.496 (S_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: 62 Temperature: 1.250000 Total energy: -402.841850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.841850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.279736 (E_RNA) where: Base-Base interactions energy: -285.455 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.395 local terms energy: -118.429366 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -407.731961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.731961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.177111 (E_RNA) where: Base-Base interactions energy: -266.262 where: short stacking energy: -108.963 Base-Backbone interact. energy: -1.291 local terms energy: -140.624689 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -423.961973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.961973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.418892 (E_RNA) where: Base-Base interactions energy: -296.963 where: short stacking energy: -127.385 Base-Backbone interact. energy: 0.671 local terms energy: -134.127345 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -553.839312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.839312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.241516 (E_RNA) where: Base-Base interactions energy: -372.086 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.092 local terms energy: -186.062669 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -537.679269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.679269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.708607 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -173.682 Base-Backbone interact. energy: 0.999 local terms energy: -169.810889 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -56.693 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -522.308064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.539854 (E_RNA) where: Base-Base interactions energy: -354.231 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.888 local terms energy: -170.420443 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -515.921861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.921861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.701854 (E_RNA) where: Base-Base interactions energy: -356.144 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.816 local terms energy: -166.742160 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -505.041765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165944 (E_RNA) where: Base-Base interactions energy: -342.938 where: short stacking energy: -162.593 Base-Backbone interact. energy: -1.605 local terms energy: -167.623084 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -460.572623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.572623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.643871 (E_RNA) where: Base-Base interactions energy: -329.939 where: short stacking energy: -138.632 Base-Backbone interact. energy: -0.092 local terms energy: -137.613562 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -469.879261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.879261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.857458 (E_RNA) where: Base-Base interactions energy: -328.865 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.109 local terms energy: -148.883191 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -416.626475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.626475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.004854 (E_RNA) where: Base-Base interactions energy: -278.683 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.321 local terms energy: -138.001354 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -422.431038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.431038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.360841 (E_RNA) where: Base-Base interactions energy: -269.579 where: short stacking energy: -121.363 Base-Backbone interact. energy: 0.922 local terms energy: -154.703578 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -380.446529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.446529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.267843 (E_RNA) where: Base-Base interactions energy: -255.314 where: short stacking energy: -118.802 Base-Backbone interact. energy: 2.340 local terms energy: -136.293416 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 8.821 (S_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: 64 Temperature: 0.900000 Total energy: -553.910437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104986 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -177.533 Base-Backbone interact. energy: -0.327 local terms energy: -178.027802 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -550.068834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.068834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.419070 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -176.682 Base-Backbone interact. energy: 1.189 local terms energy: -181.042416 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -521.889704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.889704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.467519 (E_RNA) where: Base-Base interactions energy: -363.756 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.223 local terms energy: -165.488810 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -513.889901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.889901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.371187 (E_RNA) where: Base-Base interactions energy: -349.665 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.792 local terms energy: -170.913924 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -506.029635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.029635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987381 (E_RNA) where: Base-Base interactions energy: -352.591 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.655 local terms energy: -161.741732 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -450.921700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.921700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.374275 (E_RNA) where: Base-Base interactions energy: -296.392 where: short stacking energy: -142.173 Base-Backbone interact. energy: -1.611 local terms energy: -160.371189 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -465.347852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.347852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.561009 (E_RNA) where: Base-Base interactions energy: -339.117 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.167 local terms energy: -137.276241 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -410.218879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.218879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.470959 (E_RNA) where: Base-Base interactions energy: -274.086 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.906 local terms energy: -135.478250 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -427.357833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.357833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.574323 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -128.886 Base-Backbone interact. energy: -0.764 local terms energy: -145.593464 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -384.685011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.685011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.430441 (E_RNA) where: Base-Base interactions energy: -260.995 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.107 local terms energy: -128.328247 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -553.389481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.389481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909263 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -180.099 Base-Backbone interact. energy: -0.753 local terms energy: -172.260234 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -534.032372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.032372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.887712 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.082 local terms energy: -175.771465 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -526.508437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.508437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.686949 (E_RNA) where: Base-Base interactions energy: -361.193 where: short stacking energy: -154.373 Base-Backbone interact. energy: 0.572 local terms energy: -170.065986 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -523.356811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.356811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.524316 (E_RNA) where: Base-Base interactions energy: -362.997 where: short stacking energy: -184.060 Base-Backbone interact. energy: -0.682 local terms energy: -166.844503 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -510.564878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.564878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.918436 (E_RNA) where: Base-Base interactions energy: -345.459 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.558 local terms energy: -170.900580 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -437.016983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.016983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.176693 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.333 local terms energy: -140.039298 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -448.497577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.497577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.345287 (E_RNA) where: Base-Base interactions energy: -316.474 where: short stacking energy: -151.136 Base-Backbone interact. energy: -1.235 local terms energy: -139.635933 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -423.642041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.642041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.912713 (E_RNA) where: Base-Base interactions energy: -291.939 where: short stacking energy: -127.971 Base-Backbone interact. energy: -0.262 local terms energy: -131.711213 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -399.014028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.014028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.987389 (E_RNA) where: Base-Base interactions energy: -270.058 where: short stacking energy: -108.938 Base-Backbone interact. energy: -0.897 local terms energy: -129.032854 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -352.946924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.946924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.170902 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.258 local terms energy: -123.058574 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -563.788225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.788225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550209 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -183.096 Base-Backbone interact. energy: 0.338 local terms energy: -182.679577 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -55.422 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -533.673758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.673758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528972 (E_RNA) where: Base-Base interactions energy: -377.449 where: short stacking energy: -176.584 Base-Backbone interact. energy: -0.042 local terms energy: -166.037378 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -524.957893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.957893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833079 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.694 local terms energy: -168.888975 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -521.155052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.155052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264791 (E_RNA) where: Base-Base interactions energy: -364.114 where: short stacking energy: -144.550 Base-Backbone interact. energy: -0.490 local terms energy: -165.660870 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -479.306477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.306477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.727610 (E_RNA) where: Base-Base interactions energy: -331.486 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.054 local terms energy: -153.186906 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -451.101785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.101785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.106707 (E_RNA) where: Base-Base interactions energy: -306.546 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.076 local terms energy: -152.484095 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -430.969462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.969462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.524018 (E_RNA) where: Base-Base interactions energy: -293.516 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.232 local terms energy: -137.775631 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -443.388477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.388477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.980609 (E_RNA) where: Base-Base interactions energy: -303.607 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.992 local terms energy: -148.381371 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -405.252114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.252114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.813134 (E_RNA) where: Base-Base interactions energy: -278.207 where: short stacking energy: -123.538 Base-Backbone interact. energy: -0.149 local terms energy: -128.457894 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -365.935133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.935133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.065094 (E_RNA) where: Base-Base interactions energy: -247.302 where: short stacking energy: -101.489 Base-Backbone interact. energy: -0.353 local terms energy: -128.409493 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -543.435510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.435510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134579 (E_RNA) where: Base-Base interactions energy: -372.116 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.269 local terms energy: -174.749598 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -53.832 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -537.878521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.878521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.790729 (E_RNA) where: Base-Base interactions energy: -359.656 where: short stacking energy: -176.274 Base-Backbone interact. energy: -1.428 local terms energy: -180.707190 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -513.076415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.076415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.560173 (E_RNA) where: Base-Base interactions energy: -343.890 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.140 local terms energy: -178.530660 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -526.449164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.449164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.794918 (E_RNA) where: Base-Base interactions energy: -382.667 where: short stacking energy: -170.643 Base-Backbone interact. energy: -1.028 local terms energy: -150.099705 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -474.152296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.152296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.348267 (E_RNA) where: Base-Base interactions energy: -304.802 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.794 local terms energy: -174.752025 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -470.404697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.404697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.399429 (E_RNA) where: Base-Base interactions energy: -322.652 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.327 local terms energy: -155.420175 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -443.076159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.076159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.678461 (E_RNA) where: Base-Base interactions energy: -296.593 where: short stacking energy: -138.165 Base-Backbone interact. energy: 1.633 local terms energy: -149.718184 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -436.906950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.906950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.589328 (E_RNA) where: Base-Base interactions energy: -288.117 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.613 local terms energy: -156.858707 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -390.257003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.257003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.930751 (E_RNA) where: Base-Base interactions energy: -249.488 where: short stacking energy: -126.161 Base-Backbone interact. energy: -1.198 local terms energy: -141.245049 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -363.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543792 (E_RNA) where: Base-Base interactions energy: -240.558 where: short stacking energy: -97.528 Base-Backbone interact. energy: -0.837 local terms energy: -130.148788 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -553.281621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.281621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.743175 (E_RNA) where: Base-Base interactions energy: -376.497 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.013 local terms energy: -182.233516 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 5.462 (S_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: 68 Temperature: 0.950000 Total energy: -533.887856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.472657 (E_RNA) where: Base-Base interactions energy: -361.447 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.981 local terms energy: -175.044402 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 3.585 (S_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: 68 Temperature: 1.000000 Total energy: -535.610116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.610116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.119281 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.211 local terms energy: -173.285242 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -515.456217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.605051 (E_RNA) where: Base-Base interactions energy: -354.575 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.812 local terms energy: -167.218304 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -497.299908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.299908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.268993 (E_RNA) where: Base-Base interactions energy: -338.732 where: short stacking energy: -149.519 Base-Backbone interact. energy: 1.179 local terms energy: -169.716238 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 9.969 (S_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: 68 Temperature: 1.150000 Total energy: -449.041072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.041072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.913274 (E_RNA) where: Base-Base interactions energy: -305.304 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.652 local terms energy: -151.957304 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 8.872 (S_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: 68 Temperature: 1.200000 Total energy: -449.834968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.834968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.477968 (E_RNA) where: Base-Base interactions energy: -310.384 where: short stacking energy: -142.160 Base-Backbone interact. energy: -0.279 local terms energy: -153.815354 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 14.643 (S_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: 68 Temperature: 1.250000 Total energy: -446.697180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.697180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.827467 (E_RNA) where: Base-Base interactions energy: -293.331 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.394 local terms energy: -153.102344 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -429.496025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.496025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.427427 (E_RNA) where: Base-Base interactions energy: -291.472 where: short stacking energy: -140.768 Base-Backbone interact. energy: 1.411 local terms energy: -140.366451 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -363.165434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.165434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.037673 (E_RNA) where: Base-Base interactions energy: -239.432 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.217 local terms energy: -132.388346 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -552.105945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.689573 (E_RNA) where: Base-Base interactions energy: -376.572 where: short stacking energy: -177.119 Base-Backbone interact. energy: 1.544 local terms energy: -180.661059 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 3.584 (S_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: 69 Temperature: 0.950000 Total energy: -540.173899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.173899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.476128 (E_RNA) where: Base-Base interactions energy: -369.644 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.614 local terms energy: -179.217598 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -521.502268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.502268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.820314 (E_RNA) where: Base-Base interactions energy: -351.518 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.224 local terms energy: -174.077999 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -528.709755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.890697 (E_RNA) where: Base-Base interactions energy: -368.844 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.140 local terms energy: -166.906605 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -479.082237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.082237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.342775 (E_RNA) where: Base-Base interactions energy: -342.025 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.518 local terms energy: -143.799123 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -475.856798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.856798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.275937 (E_RNA) where: Base-Base interactions energy: -324.949 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.086 local terms energy: -163.240647 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 12.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -449.796971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.796971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.209426 (E_RNA) where: Base-Base interactions energy: -307.595 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.044 local terms energy: -148.570821 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -411.572515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.572515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.023901 (E_RNA) where: Base-Base interactions energy: -281.909 where: short stacking energy: -116.679 Base-Backbone interact. energy: -0.495 local terms energy: -129.619386 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -437.697519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.697519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.087115 (E_RNA) where: Base-Base interactions energy: -291.580 where: short stacking energy: -141.101 Base-Backbone interact. energy: 0.693 local terms energy: -147.200657 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -369.437224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.865526 (E_RNA) where: Base-Base interactions energy: -236.286 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.144 local terms energy: -139.436086 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -558.483583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802906 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -167.936 Base-Backbone interact. energy: -2.343 local terms energy: -189.526245 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -520.614154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.614154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.974710 (E_RNA) where: Base-Base interactions energy: -357.597 where: short stacking energy: -159.819 Base-Backbone interact. energy: -1.057 local terms energy: -169.321433 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -539.654087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.654087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.673864 (E_RNA) where: Base-Base interactions energy: -366.684 where: short stacking energy: -177.311 Base-Backbone interact. energy: -0.014 local terms energy: -180.976402 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -527.036105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.036105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.789603 (E_RNA) where: Base-Base interactions energy: -360.113 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.071 local terms energy: -171.606099 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -501.863740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.863740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.949818 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -145.437 Base-Backbone interact. energy: -0.618 local terms energy: -165.200601 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -453.863989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.863989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.281965 (E_RNA) where: Base-Base interactions energy: -320.939 where: short stacking energy: -131.381 Base-Backbone interact. energy: -0.648 local terms energy: -139.694953 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -460.431307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.431307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.534179 (E_RNA) where: Base-Base interactions energy: -306.384 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.146 local terms energy: -159.004553 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -400.288109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.288109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.757809 (E_RNA) where: Base-Base interactions energy: -260.501 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.722 local terms energy: -139.534785 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -445.590858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.590858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.838774 (E_RNA) where: Base-Base interactions energy: -304.407 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.478 local terms energy: -140.953741 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -364.868425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.903162 (E_RNA) where: Base-Base interactions energy: -246.617 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.905 local terms energy: -119.382123 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -561.307384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.307384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.137595 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -182.248 Base-Backbone interact. energy: -0.911 local terms energy: -181.836827 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -543.299280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.299280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956429 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.467 local terms energy: -175.352498 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 6.657 (S_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: 71 Temperature: 1.000000 Total energy: -532.035720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.035720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.254506 (E_RNA) where: Base-Base interactions energy: -374.361 where: short stacking energy: -164.937 Base-Backbone interact. energy: -1.656 local terms energy: -163.238289 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -517.814995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.016462 (E_RNA) where: Base-Base interactions energy: -356.454 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.739 local terms energy: -165.824045 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 5.201 (S_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: 71 Temperature: 1.100000 Total energy: -518.552989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.415373 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.270 local terms energy: -170.621709 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 9.862 (S_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: 71 Temperature: 1.150000 Total energy: -465.487894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.487894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.166285 (E_RNA) where: Base-Base interactions energy: -310.791 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.540 local terms energy: -158.834933 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -446.824527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.824527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.901367 (E_RNA) where: Base-Base interactions energy: -308.809 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.019 local terms energy: -148.073736 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -438.466208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.466208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.556978 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.815 local terms energy: -130.810895 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -378.476930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.476930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.723863 (E_RNA) where: Base-Base interactions energy: -241.232 where: short stacking energy: -110.953 Base-Backbone interact. energy: -0.936 local terms energy: -136.556022 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -370.703162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.255925 (E_RNA) where: Base-Base interactions energy: -241.664 where: short stacking energy: -97.251 Base-Backbone interact. energy: 0.355 local terms energy: -131.946256 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -556.169319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.169319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.786568 (E_RNA) where: Base-Base interactions energy: -379.905 where: short stacking energy: -179.810 Base-Backbone interact. energy: -0.690 local terms energy: -178.191138 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -559.788176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.788176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.505054 (E_RNA) where: Base-Base interactions energy: -379.992 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.311 local terms energy: -186.202397 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -540.588319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.383168 (E_RNA) where: Base-Base interactions energy: -364.433 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.302 local terms energy: -180.648516 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -527.148242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.148242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553292 (E_RNA) where: Base-Base interactions energy: -351.164 where: short stacking energy: -155.685 Base-Backbone interact. energy: 1.958 local terms energy: -182.347052 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 4.405 (S_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: 72 Temperature: 1.100000 Total energy: -485.070031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.070031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.397850 (E_RNA) where: Base-Base interactions energy: -323.979 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.052 local terms energy: -166.366929 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -488.900607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.900607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.428503 (E_RNA) where: Base-Base interactions energy: -342.875 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.658 local terms energy: -157.896074 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 12.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -455.505493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.505493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.270066 (E_RNA) where: Base-Base interactions energy: -316.217 where: short stacking energy: -138.852 Base-Backbone interact. energy: -0.398 local terms energy: -143.655293 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -428.782281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.782281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.508403 (E_RNA) where: Base-Base interactions energy: -295.100 where: short stacking energy: -131.001 Base-Backbone interact. energy: 1.865 local terms energy: -147.273057 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 11.726 (S_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: 72 Temperature: 1.300000 Total energy: -390.382658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.382658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.516157 (E_RNA) where: Base-Base interactions energy: -256.208 where: short stacking energy: -111.886 Base-Backbone interact. energy: 0.378 local terms energy: -134.685812 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -388.649273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.649273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628277 (E_RNA) where: Base-Base interactions energy: -269.528 where: short stacking energy: -116.968 Base-Backbone interact. energy: 1.030 local terms energy: -121.129882 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -558.813984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.813984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.963288 (E_RNA) where: Base-Base interactions energy: -385.932 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.301 local terms energy: -175.730221 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -535.852056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.852056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.743801 (E_RNA) where: Base-Base interactions energy: -371.032 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.201 local terms energy: -172.510684 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -54.342 Dist. restrs. and SS energy: 7.892 (S_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: 73 Temperature: 1.000000 Total energy: -517.416116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.416116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.272637 (E_RNA) where: Base-Base interactions energy: -347.762 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.213 local terms energy: -178.297341 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -499.435799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.435799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.704564 (E_RNA) where: Base-Base interactions energy: -347.503 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.282 local terms energy: -155.919990 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -498.197918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.197918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.327232 (E_RNA) where: Base-Base interactions energy: -352.649 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.353 local terms energy: -149.324752 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -490.957817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.957817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.892610 (E_RNA) where: Base-Base interactions energy: -334.644 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.889 local terms energy: -165.359747 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -456.418299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.418299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.078906 (E_RNA) where: Base-Base interactions energy: -305.186 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.005 local terms energy: -155.888143 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 4.661 (S_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: 73 Temperature: 1.250000 Total energy: -435.169063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.169063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.339850 (E_RNA) where: Base-Base interactions energy: -300.572 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.178 local terms energy: -143.590341 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -384.584706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.584706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.419256 (E_RNA) where: Base-Base interactions energy: -256.645 where: short stacking energy: -121.392 Base-Backbone interact. energy: -0.146 local terms energy: -129.627355 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -391.172291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.172291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.229257 (E_RNA) where: Base-Base interactions energy: -260.052 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.482 local terms energy: -131.695780 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -563.169443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.169443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535219 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -181.768 Base-Backbone interact. energy: -0.876 local terms energy: -176.803853 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -537.567805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964474 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.470 local terms energy: -182.692024 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -526.114126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.114126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.571839 (E_RNA) where: Base-Base interactions energy: -344.766 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.099 local terms energy: -188.706770 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -507.816156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.816156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.878193 (E_RNA) where: Base-Base interactions energy: -350.916 where: short stacking energy: -161.367 Base-Backbone interact. energy: -1.365 local terms energy: -160.597232 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -498.787286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.787286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.193434 (E_RNA) where: Base-Base interactions energy: -341.481 where: short stacking energy: -150.382 Base-Backbone interact. energy: 1.470 local terms energy: -163.182983 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -487.991429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.265697 (E_RNA) where: Base-Base interactions energy: -340.169 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.399 local terms energy: -156.697650 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -474.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.342641 (E_RNA) where: Base-Base interactions energy: -319.870 where: short stacking energy: -147.692 Base-Backbone interact. energy: -0.138 local terms energy: -162.334645 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -432.691759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.691759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.929173 (E_RNA) where: Base-Base interactions energy: -286.324 where: short stacking energy: -134.253 Base-Backbone interact. energy: -0.397 local terms energy: -148.209032 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -409.023073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.023073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.748034 (E_RNA) where: Base-Base interactions energy: -281.761 where: short stacking energy: -124.065 Base-Backbone interact. energy: 0.549 local terms energy: -129.535898 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -372.041827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.041827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.337643 (E_RNA) where: Base-Base interactions energy: -258.290 where: short stacking energy: -101.484 Base-Backbone interact. energy: -0.843 local terms energy: -117.204510 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -557.792413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.792413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.150556 (E_RNA) where: Base-Base interactions energy: -376.018 where: short stacking energy: -177.774 Base-Backbone interact. energy: -0.811 local terms energy: -184.321808 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -57.749 Dist. restrs. and SS energy: 3.358 (S_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: 75 Temperature: 0.950000 Total energy: -529.423785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.973143 (E_RNA) where: Base-Base interactions energy: -368.776 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.028 local terms energy: -170.169183 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -540.649625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.649625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.898330 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -168.142 Base-Backbone interact. energy: -1.026 local terms energy: -183.474276 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -496.622490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.622490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.291851 (E_RNA) where: Base-Base interactions energy: -341.011 where: short stacking energy: -158.353 Base-Backbone interact. energy: -1.524 local terms energy: -163.756997 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -483.940454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.940454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.208503 (E_RNA) where: Base-Base interactions energy: -329.912 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.613 local terms energy: -159.682956 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -463.103078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.103078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.451105 (E_RNA) where: Base-Base interactions energy: -332.657 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.086 local terms energy: -140.708134 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 10.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -463.855760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.855760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.620709 (E_RNA) where: Base-Base interactions energy: -314.241 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.966 local terms energy: -152.414263 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -439.767778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.767778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.011140 (E_RNA) where: Base-Base interactions energy: -302.519 where: short stacking energy: -141.160 Base-Backbone interact. energy: -0.079 local terms energy: -138.413129 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -423.498320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.498320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.808927 (E_RNA) where: Base-Base interactions energy: -287.998 where: short stacking energy: -123.082 Base-Backbone interact. energy: -0.647 local terms energy: -135.163879 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -368.077855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.077855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.454652 (E_RNA) where: Base-Base interactions energy: -242.211 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.006 local terms energy: -129.237870 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -553.557277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.557277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757359 (E_RNA) where: Base-Base interactions energy: -381.326 where: short stacking energy: -177.841 Base-Backbone interact. energy: -0.189 local terms energy: -176.242148 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -545.430234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.430234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.337472 (E_RNA) where: Base-Base interactions energy: -380.781 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.705 local terms energy: -172.851589 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 8.907 (S_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: -530.813863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.813863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.409488 (E_RNA) where: Base-Base interactions energy: -370.671 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.192 local terms energy: -164.547009 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 4.596 (S_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: 76 Temperature: 1.050000 Total energy: -518.484272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.484272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430561 (E_RNA) where: Base-Base interactions energy: -351.653 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.538 local terms energy: -171.239707 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. 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: -504.955647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.955647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.854783 (E_RNA) where: Base-Base interactions energy: -343.704 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.780 local terms energy: -164.370658 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -457.278969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.278969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.888296 (E_RNA) where: Base-Base interactions energy: -315.275 where: short stacking energy: -146.832 Base-Backbone interact. energy: 0.617 local terms energy: -149.230782 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -466.178674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.178674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.678103 (E_RNA) where: Base-Base interactions energy: -329.208 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.351 local terms energy: -142.119229 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -410.330624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.330624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.767956 (E_RNA) where: Base-Base interactions energy: -268.796 where: short stacking energy: -117.636 Base-Backbone interact. energy: -0.643 local terms energy: -141.328178 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -413.582455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.582455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.054014 (E_RNA) where: Base-Base interactions energy: -268.550 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.494 local terms energy: -145.009803 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -359.314239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.314239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.495920 (E_RNA) where: Base-Base interactions energy: -238.834 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.074 local terms energy: -126.588468 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -551.342137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.342137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404155 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -174.916 Base-Backbone interact. energy: -1.026 local terms energy: -184.737924 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -539.130669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.130669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254765 (E_RNA) where: Base-Base interactions energy: -367.367 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.306 local terms energy: -181.581369 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 10.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -533.816156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.816156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217008 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -166.511 Base-Backbone interact. energy: -1.287 local terms energy: -171.953245 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -522.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.206056 (E_RNA) where: Base-Base interactions energy: -346.453 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.066 local terms energy: -179.687238 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -528.747816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.747816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.079950 (E_RNA) where: Base-Base interactions energy: -364.530 where: short stacking energy: -166.720 Base-Backbone interact. energy: 1.114 local terms energy: -168.663228 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -478.956066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.956066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.931827 (E_RNA) where: Base-Base interactions energy: -316.598 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.556 local terms energy: -166.777771 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -456.387775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.387775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.877089 (E_RNA) where: Base-Base interactions energy: -302.243 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.655 local terms energy: -157.978560 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -428.955548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.955548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.033527 (E_RNA) where: Base-Base interactions energy: -295.820 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.228 local terms energy: -132.985288 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -397.299423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.299423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.161440 (E_RNA) where: Base-Base interactions energy: -255.060 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.289 local terms energy: -142.812159 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -380.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.278180 (E_RNA) where: Base-Base interactions energy: -246.176 where: short stacking energy: -117.002 Base-Backbone interact. energy: -0.635 local terms energy: -134.467408 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -551.400178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.640452 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.029 local terms energy: -185.908349 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: 10.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -541.246453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.655056 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.072 local terms energy: -168.275786 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -525.245198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.245198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642101 (E_RNA) where: Base-Base interactions energy: -346.541 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.531 local terms energy: -179.569709 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -502.559899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.559899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.927118 (E_RNA) where: Base-Base interactions energy: -341.568 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.077 local terms energy: -165.282602 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 4.367 (S_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: 78 Temperature: 1.100000 Total energy: -507.262650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.262650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.930497 (E_RNA) where: Base-Base interactions energy: -341.576 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.705 local terms energy: -168.649804 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -486.668276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.694164 (E_RNA) where: Base-Base interactions energy: -334.851 where: short stacking energy: -149.237 Base-Backbone interact. energy: 1.246 local terms energy: -161.089069 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -454.495080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.495080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.118470 (E_RNA) where: Base-Base interactions energy: -308.091 where: short stacking energy: -130.248 Base-Backbone interact. energy: -0.245 local terms energy: -147.782592 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -448.391977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.391977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776659 (E_RNA) where: Base-Base interactions energy: -310.700 where: short stacking energy: -140.511 Base-Backbone interact. energy: -0.064 local terms energy: -142.013067 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -388.633503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.633503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.478439 (E_RNA) where: Base-Base interactions energy: -254.391 where: short stacking energy: -104.591 Base-Backbone interact. energy: -0.438 local terms energy: -134.648683 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -366.106292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.106292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.521134 (E_RNA) where: Base-Base interactions energy: -246.177 where: short stacking energy: -112.728 Base-Backbone interact. energy: 1.779 local terms energy: -122.123227 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -559.670772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185547 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -176.620 Base-Backbone interact. energy: -0.055 local terms energy: -185.287581 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -546.360300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.360300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953170 (E_RNA) where: Base-Base interactions energy: -369.137 where: short stacking energy: -163.222 Base-Backbone interact. energy: -1.427 local terms energy: -181.389060 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 5.593 (S_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: 79 Temperature: 1.000000 Total energy: -518.113617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.113617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.878694 (E_RNA) where: Base-Base interactions energy: -346.008 where: short stacking energy: -144.007 Base-Backbone interact. energy: 0.281 local terms energy: -174.151371 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -522.071715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.071715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.956958 (E_RNA) where: Base-Base interactions energy: -366.336 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.231 local terms energy: -160.389599 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -484.534990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.146619 (E_RNA) where: Base-Base interactions energy: -329.850 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.675 local terms energy: -161.620660 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -478.624698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.624698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.977665 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.593 local terms energy: -157.799118 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -464.003718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.003718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.767375 (E_RNA) where: Base-Base interactions energy: -313.066 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.688 local terms energy: -151.013571 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -448.384320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.384320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.352612 (E_RNA) where: Base-Base interactions energy: -303.851 where: short stacking energy: -129.466 Base-Backbone interact. energy: -0.511 local terms energy: -146.990091 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -413.364409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.364409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.398640 (E_RNA) where: Base-Base interactions energy: -282.864 where: short stacking energy: -113.209 Base-Backbone interact. energy: 0.897 local terms energy: -132.431434 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -375.844295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.844295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.331491 (E_RNA) where: Base-Base interactions energy: -259.682 where: short stacking energy: -104.923 Base-Backbone interact. energy: 1.708 local terms energy: -121.357136 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -557.236396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.236396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.331288 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.033 local terms energy: -182.455795 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -545.292561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.266309 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -179.344 Base-Backbone interact. energy: -1.300 local terms energy: -177.262901 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -541.577517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.577517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648893 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.884 local terms energy: -166.866909 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -509.068694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.068694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.179156 (E_RNA) where: Base-Base interactions energy: -355.136 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.269 local terms energy: -155.774321 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -486.418294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.866685 (E_RNA) where: Base-Base interactions energy: -324.947 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.037 local terms energy: -170.883351 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -495.113939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.113939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.654788 (E_RNA) where: Base-Base interactions energy: -344.397 where: short stacking energy: -162.398 Base-Backbone interact. energy: -1.666 local terms energy: -157.591574 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -450.344646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.344646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.638982 (E_RNA) where: Base-Base interactions energy: -296.771 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.280 local terms energy: -156.588247 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -428.340434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.340434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.170558 (E_RNA) where: Base-Base interactions energy: -291.283 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.194 local terms energy: -138.693543 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 1.830 (S_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: 80 Temperature: 1.300000 Total energy: -399.500790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.500790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.892612 (E_RNA) where: Base-Base interactions energy: -268.046 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.180 local terms energy: -131.666712 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -377.100366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.100366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.336951 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.330 local terms energy: -118.870444 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -561.403250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.403250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894995 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.021 local terms energy: -181.849166 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -540.525954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.525954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.004997 (E_RNA) where: Base-Base interactions energy: -370.596 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.167 local terms energy: -175.242162 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -536.650481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.650481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.451844 (E_RNA) where: Base-Base interactions energy: -366.224 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.643 local terms energy: -174.584773 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -53.909 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -512.394244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.394244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.653217 (E_RNA) where: Base-Base interactions energy: -350.166 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.162 local terms energy: -163.324610 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -485.112596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.112596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.517616 (E_RNA) where: Base-Base interactions energy: -330.734 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.672 local terms energy: -164.112166 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 10.405 (S_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: -460.896945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.896945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.278461 (E_RNA) where: Base-Base interactions energy: -326.773 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.258 local terms energy: -140.247465 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -495.111657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.111657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.836214 (E_RNA) where: Base-Base interactions energy: -331.690 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.343 local terms energy: -166.802306 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -435.054364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.054364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.016254 (E_RNA) where: Base-Base interactions energy: -290.757 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.056 local terms energy: -145.203829 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -419.707378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.707378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.057787 (E_RNA) where: Base-Base interactions energy: -281.097 where: short stacking energy: -130.854 Base-Backbone interact. energy: -0.011 local terms energy: -138.949440 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -428.339985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.339985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.031447 (E_RNA) where: Base-Base interactions energy: -284.140 where: short stacking energy: -133.683 Base-Backbone interact. energy: -0.902 local terms energy: -143.989479 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -546.942081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.942081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608523 (E_RNA) where: Base-Base interactions energy: -372.779 where: short stacking energy: -170.931 Base-Backbone interact. energy: -1.310 local terms energy: -180.519025 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -547.511037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.511037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161217 (E_RNA) where: Base-Base interactions energy: -370.411 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.282 local terms energy: -181.468874 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -525.741006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.741006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.505750 (E_RNA) where: Base-Base interactions energy: -360.546 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.647 local terms energy: -168.312335 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 3.765 (S_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: 82 Temperature: 1.050000 Total energy: -525.827979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.827979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.298582 (E_RNA) where: Base-Base interactions energy: -352.166 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.937 local terms energy: -177.196002 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 4.471 (S_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: 82 Temperature: 1.100000 Total energy: -475.818794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.818794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.972904 (E_RNA) where: Base-Base interactions energy: -327.842 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.727 local terms energy: -157.403525 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -467.522493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.522493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.564836 (E_RNA) where: Base-Base interactions energy: -314.162 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.107 local terms energy: -160.296023 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -485.442354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.442354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.579128 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -155.804 Base-Backbone interact. energy: -1.549 local terms energy: -154.441669 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -405.814329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.814329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.587021 (E_RNA) where: Base-Base interactions energy: -269.532 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.853 local terms energy: -136.201409 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -387.757574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.757574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.122355 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -110.178 Base-Backbone interact. energy: 0.718 local terms energy: -135.476093 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -394.231758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.231758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.077245 (E_RNA) where: Base-Base interactions energy: -261.503 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.248 local terms energy: -133.326263 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -545.885056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030952 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -175.763 Base-Backbone interact. energy: -0.071 local terms energy: -178.652346 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -532.323998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.323998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.003315 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.201 local terms energy: -169.915359 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 4.679 (S_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: 83 Temperature: 1.000000 Total energy: -526.787658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.787658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.201913 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.026 local terms energy: -174.941917 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -514.567938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.567938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.082364 (E_RNA) where: Base-Base interactions energy: -350.224 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.007 local terms energy: -164.851614 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -485.430374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.430374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.592715 (E_RNA) where: Base-Base interactions energy: -331.541 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.447 local terms energy: -162.604764 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -479.785865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.785865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967756 (E_RNA) where: Base-Base interactions energy: -325.702 where: short stacking energy: -138.054 Base-Backbone interact. energy: -1.290 local terms energy: -155.976043 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -468.852368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.852368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.612269 (E_RNA) where: Base-Base interactions energy: -331.731 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.143 local terms energy: -144.738706 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 7.760 (S_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: 83 Temperature: 1.250000 Total energy: -399.606495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.606495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.612866 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -114.425 Base-Backbone interact. energy: 0.863 local terms energy: -141.194273 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -388.809950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.809950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.336923 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -114.753 Base-Backbone interact. energy: 0.512 local terms energy: -131.893437 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -394.948108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.948108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.549064 (E_RNA) where: Base-Base interactions energy: -261.136 where: short stacking energy: -112.844 Base-Backbone interact. energy: 0.350 local terms energy: -135.763034 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -545.537667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107980 (E_RNA) where: Base-Base interactions energy: -370.846 where: short stacking energy: -178.742 Base-Backbone interact. energy: -0.123 local terms energy: -181.139027 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -541.585384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.585384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.527511 (E_RNA) where: Base-Base interactions energy: -372.987 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.371 local terms energy: -173.169699 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -545.056320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690346 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.479 local terms energy: -175.651116 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -510.890733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.890733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608547 (E_RNA) where: Base-Base interactions energy: -355.620 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.984 local terms energy: -156.004384 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -509.080513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.080513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.472163 (E_RNA) where: Base-Base interactions energy: -344.804 where: short stacking energy: -151.259 Base-Backbone interact. energy: 0.276 local terms energy: -168.943689 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -472.988449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.988449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.981696 (E_RNA) where: Base-Base interactions energy: -326.581 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.879 local terms energy: -154.521751 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 8.993 (S_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: 84 Temperature: 1.200000 Total energy: -475.625634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.625634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.246223 (E_RNA) where: Base-Base interactions energy: -332.153 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.209 local terms energy: -149.884285 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -404.486513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.486513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.437749 (E_RNA) where: Base-Base interactions energy: -267.333 where: short stacking energy: -124.304 Base-Backbone interact. energy: -1.409 local terms energy: -136.696154 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -408.323512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.323512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.852651 (E_RNA) where: Base-Base interactions energy: -258.984 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.121 local terms energy: -149.747258 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -399.863936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.863936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.893377 (E_RNA) where: Base-Base interactions energy: -278.622 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.984 local terms energy: -122.287681 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -570.375382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.492902 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -170.451 Base-Backbone interact. energy: -1.455 local terms energy: -188.062867 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -540.570898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151195 (E_RNA) where: Base-Base interactions energy: -370.422 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.006 local terms energy: -175.723150 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -533.993130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.993130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.815415 (E_RNA) where: Base-Base interactions energy: -363.814 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.058 local terms energy: -170.943425 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -513.198803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.198803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.347474 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -157.211 Base-Backbone interact. energy: -1.646 local terms energy: -165.082802 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -522.774775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.774775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.125887 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.282 local terms energy: -163.745686 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -491.224547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.224547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.920460 (E_RNA) where: Base-Base interactions energy: -329.980 where: short stacking energy: -139.707 Base-Backbone interact. energy: -2.270 local terms energy: -168.670031 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -454.410968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.410968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.332589 (E_RNA) where: Base-Base interactions energy: -312.259 where: short stacking energy: -142.800 Base-Backbone interact. energy: -1.944 local terms energy: -148.130327 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 7.922 (S_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: 85 Temperature: 1.250000 Total energy: -426.023123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.023123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.760894 (E_RNA) where: Base-Base interactions energy: -282.659 where: short stacking energy: -121.289 Base-Backbone interact. energy: -1.065 local terms energy: -143.036404 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -389.379607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.379607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414019 (E_RNA) where: Base-Base interactions energy: -274.453 where: short stacking energy: -118.566 Base-Backbone interact. energy: 1.504 local terms energy: -117.465056 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -399.014609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.014609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.173167 (E_RNA) where: Base-Base interactions energy: -264.312 where: short stacking energy: -115.946 Base-Backbone interact. energy: 1.121 local terms energy: -136.982426 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -548.291135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.291135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.861880 (E_RNA) where: Base-Base interactions energy: -372.873 where: short stacking energy: -164.061 Base-Backbone interact. energy: -1.387 local terms energy: -182.601829 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 8.571 (S_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: 86 Temperature: 0.950000 Total energy: -545.224804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.069009 (E_RNA) where: Base-Base interactions energy: -382.724 where: short stacking energy: -173.177 Base-Backbone interact. energy: 0.420 local terms energy: -169.764584 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 6.844 (S_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: 86 Temperature: 1.000000 Total energy: -528.709008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.255571 (E_RNA) where: Base-Base interactions energy: -357.240 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.114 local terms energy: -171.901393 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -510.547728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.547728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.861848 (E_RNA) where: Base-Base interactions energy: -349.219 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.408 local terms energy: -162.234724 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -498.906662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.906662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.090606 (E_RNA) where: Base-Base interactions energy: -327.661 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.510 local terms energy: -179.920189 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -487.228444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.228444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.986442 (E_RNA) where: Base-Base interactions energy: -336.137 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.408 local terms energy: -154.441457 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 3.758 (S_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: 86 Temperature: 1.200000 Total energy: -446.628960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.628960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.358396 (E_RNA) where: Base-Base interactions energy: -286.547 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.443 local terms energy: -160.368435 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -404.242013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.517656 (E_RNA) where: Base-Base interactions energy: -280.226 where: short stacking energy: -120.167 Base-Backbone interact. energy: 0.805 local terms energy: -130.097269 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 5.276 (S_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: 86 Temperature: 1.300000 Total energy: -415.656703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.656703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.512356 (E_RNA) where: Base-Base interactions energy: -284.152 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.287 local terms energy: -132.073375 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -392.356499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.356499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.381034 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -120.711 Base-Backbone interact. energy: 0.489 local terms energy: -138.432312 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -550.795594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.795594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785859 (E_RNA) where: Base-Base interactions energy: -377.694 where: short stacking energy: -172.628 Base-Backbone interact. energy: 0.253 local terms energy: -179.344419 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 5.990 (S_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: -530.919903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.919903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915105 (E_RNA) where: Base-Base interactions energy: -356.715 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.129 local terms energy: -176.071713 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 1.995 (S_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: 87 Temperature: 1.000000 Total energy: -526.523284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300344 (E_RNA) where: Base-Base interactions energy: -370.907 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.889 local terms energy: -159.503971 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 4.777 (S_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: 87 Temperature: 1.050000 Total energy: -474.617109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.617109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.609136 (E_RNA) where: Base-Base interactions energy: -320.308 where: short stacking energy: -137.131 Base-Backbone interact. energy: -1.530 local terms energy: -154.771192 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -492.594347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.026210 (E_RNA) where: Base-Base interactions energy: -329.700 where: short stacking energy: -156.074 Base-Backbone interact. energy: 0.541 local terms energy: -172.867807 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -442.959952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.959952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.131783 (E_RNA) where: Base-Base interactions energy: -296.337 where: short stacking energy: -139.504 Base-Backbone interact. energy: -1.063 local terms energy: -145.731969 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -459.341170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.341170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.715767 (E_RNA) where: Base-Base interactions energy: -308.009 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.095 local terms energy: -153.612269 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -427.219297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.219297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.665143 (E_RNA) where: Base-Base interactions energy: -292.004 where: short stacking energy: -120.171 Base-Backbone interact. energy: 0.618 local terms energy: -138.279397 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -432.975870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.975870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.053499 (E_RNA) where: Base-Base interactions energy: -293.589 where: short stacking energy: -135.837 Base-Backbone interact. energy: -1.084 local terms energy: -149.380213 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 11.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -374.555988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.555988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.039192 (E_RNA) where: Base-Base interactions energy: -250.240 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.204 local terms energy: -128.595994 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -552.069968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.069968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.795720 (E_RNA) where: Base-Base interactions energy: -369.528 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.113 local terms energy: -185.154226 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -544.172587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.172587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205180 (E_RNA) where: Base-Base interactions energy: -375.532 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.330 local terms energy: -175.344092 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -528.501103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555828 (E_RNA) where: Base-Base interactions energy: -355.428 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.322 local terms energy: -174.805242 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -505.635800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.635800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.194346 (E_RNA) where: Base-Base interactions energy: -341.155 where: short stacking energy: -154.542 Base-Backbone interact. energy: -1.027 local terms energy: -169.012465 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -474.292025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.292025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.459676 (E_RNA) where: Base-Base interactions energy: -327.444 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.328 local terms energy: -146.687535 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -472.796549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.796549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.963696 (E_RNA) where: Base-Base interactions energy: -324.562 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.303 local terms energy: -154.099146 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -457.290177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.290177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.673477 (E_RNA) where: Base-Base interactions energy: -306.053 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.037 local terms energy: -151.583102 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -439.594147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.594147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.093491 (E_RNA) where: Base-Base interactions energy: -284.168 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.545 local terms energy: -155.380522 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -442.161772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.161772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.920093 (E_RNA) where: Base-Base interactions energy: -304.140 where: short stacking energy: -128.344 Base-Backbone interact. energy: -0.055 local terms energy: -148.725625 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -385.760068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.410565 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.292 local terms energy: -127.743819 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -552.502259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405590 (E_RNA) where: Base-Base interactions energy: -377.104 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.061 local terms energy: -176.240765 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -533.911356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.911356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.637772 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.825 local terms energy: -171.950353 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -54.222 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -535.653229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473754 (E_RNA) where: Base-Base interactions energy: -355.799 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.932 local terms energy: -179.742774 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -513.828746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.828746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.823603 (E_RNA) where: Base-Base interactions energy: -356.943 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.227 local terms energy: -162.653426 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -493.465792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593804 (E_RNA) where: Base-Base interactions energy: -344.165 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.045 local terms energy: -149.383529 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -463.691828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.691828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.267409 (E_RNA) where: Base-Base interactions energy: -300.269 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.617 local terms energy: -163.381493 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -490.318445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.318445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.164403 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.731 local terms energy: -160.048118 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 4.846 (S_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: 89 Temperature: 1.250000 Total energy: -427.149902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.149902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.668256 (E_RNA) where: Base-Base interactions energy: -293.705 where: short stacking energy: -125.289 Base-Backbone interact. energy: 0.114 local terms energy: -144.077312 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -426.375147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.375147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.631351 (E_RNA) where: Base-Base interactions energy: -284.484 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.728 local terms energy: -141.419790 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -407.338069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.338069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.725512 (E_RNA) where: Base-Base interactions energy: -266.942 where: short stacking energy: -116.477 Base-Backbone interact. energy: 1.137 local terms energy: -141.920963 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -549.824567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.824567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917466 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -177.458 Base-Backbone interact. energy: -0.623 local terms energy: -184.215391 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -555.223821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.805170 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.103 local terms energy: -177.110515 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -54.733 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -518.923570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.923570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.989510 (E_RNA) where: Base-Base interactions energy: -353.426 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.625 local terms energy: -167.938395 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -531.758580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.758580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.854728 (E_RNA) where: Base-Base interactions energy: -350.505 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.137 local terms energy: -182.212647 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -492.228231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.228231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.455649 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.343 local terms energy: -162.117655 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -481.665252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.665252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.148517 (E_RNA) where: Base-Base interactions energy: -327.035 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.050 local terms energy: -157.063738 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -470.298203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.298203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.455394 (E_RNA) where: Base-Base interactions energy: -327.095 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.546 local terms energy: -154.814493 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 12.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -447.027570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.027570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.120857 (E_RNA) where: Base-Base interactions energy: -316.290 where: short stacking energy: -134.601 Base-Backbone interact. energy: -0.340 local terms energy: -138.490722 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -405.965519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.965519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.068347 (E_RNA) where: Base-Base interactions energy: -282.555 where: short stacking energy: -127.022 Base-Backbone interact. energy: 1.751 local terms energy: -125.264365 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -375.841586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.841586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.473644 (E_RNA) where: Base-Base interactions energy: -256.366 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.916 local terms energy: -119.191399 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -550.234904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.656838 (E_RNA) where: Base-Base interactions energy: -371.760 where: short stacking energy: -185.147 Base-Backbone interact. energy: -0.854 local terms energy: -186.042323 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -544.648612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.648612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.744371 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.323 local terms energy: -174.535318 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -540.127426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.127426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.229163 (E_RNA) where: Base-Base interactions energy: -373.038 where: short stacking energy: -175.337 Base-Backbone interact. energy: -1.765 local terms energy: -169.425820 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 4.102 (S_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: 91 Temperature: 1.050000 Total energy: -515.537160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.537160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.968752 (E_RNA) where: Base-Base interactions energy: -351.144 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.420 local terms energy: -164.404349 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -486.173460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.173460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.521079 (E_RNA) where: Base-Base interactions energy: -320.309 where: short stacking energy: -143.816 Base-Backbone interact. energy: 0.205 local terms energy: -166.417552 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -472.755202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.755202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.091511 (E_RNA) where: Base-Base interactions energy: -314.331 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.978 local terms energy: -158.782864 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -453.503966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.503966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.598727 (E_RNA) where: Base-Base interactions energy: -312.634 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.402 local terms energy: -151.562256 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -418.768364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.768364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.129080 (E_RNA) where: Base-Base interactions energy: -267.326 where: short stacking energy: -117.034 Base-Backbone interact. energy: 0.324 local terms energy: -152.126775 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -446.784578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.784578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.318488 (E_RNA) where: Base-Base interactions energy: -295.917 where: short stacking energy: -141.547 Base-Backbone interact. energy: -1.088 local terms energy: -154.313699 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -381.548263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.548263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.972840 (E_RNA) where: Base-Base interactions energy: -254.669 where: short stacking energy: -123.408 Base-Backbone interact. energy: -1.511 local terms energy: -125.793018 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -568.487736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916861 (E_RNA) where: Base-Base interactions energy: -386.647 where: short stacking energy: -178.539 Base-Backbone interact. energy: -0.350 local terms energy: -181.920443 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -532.369440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.369440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.933783 (E_RNA) where: Base-Base interactions energy: -359.866 where: short stacking energy: -174.982 Base-Backbone interact. energy: -0.256 local terms energy: -178.812167 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -544.803397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.803397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.739852 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -183.412 Base-Backbone interact. energy: -0.009 local terms energy: -174.169795 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 2.936 (S_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: 92 Temperature: 1.050000 Total energy: -526.045955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.440495 (E_RNA) where: Base-Base interactions energy: -359.372 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.845 local terms energy: -167.223599 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -522.124716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.124716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625915 (E_RNA) where: Base-Base interactions energy: -348.134 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.444 local terms energy: -174.046963 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -468.060615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.060615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.108149 (E_RNA) where: Base-Base interactions energy: -304.869 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.150 local terms energy: -165.089475 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -463.430911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.430911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.491020 (E_RNA) where: Base-Base interactions energy: -331.249 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.079 local terms energy: -141.162807 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 9.060 (S_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: 92 Temperature: 1.250000 Total energy: -437.772963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.772963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.239351 (E_RNA) where: Base-Base interactions energy: -280.634 where: short stacking energy: -131.228 Base-Backbone interact. energy: -1.178 local terms energy: -156.427709 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -444.900186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.900186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.519626 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -129.039 Base-Backbone interact. energy: -0.779 local terms energy: -142.633661 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 7.619 (S_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: 92 Temperature: 1.350000 Total energy: -388.522280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.522280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.399107 (E_RNA) where: Base-Base interactions energy: -259.725 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.198 local terms energy: -129.475817 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -553.436679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.436679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.235193 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.913 local terms energy: -180.613035 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -559.615904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684188 (E_RNA) where: Base-Base interactions energy: -381.036 where: short stacking energy: -182.217 Base-Backbone interact. energy: -0.798 local terms energy: -180.849682 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -517.647857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.647857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.124586 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.020 local terms energy: -177.866346 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -507.055790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.055790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.610404 (E_RNA) where: Base-Base interactions energy: -345.203 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.786 local terms energy: -161.622133 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -502.613599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.613599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645274 (E_RNA) where: Base-Base interactions energy: -347.270 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.303 local terms energy: -156.072315 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -498.564468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.564468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273681 (E_RNA) where: Base-Base interactions energy: -341.148 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.410 local terms energy: -159.715210 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 2.709 (S_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: 93 Temperature: 1.200000 Total energy: -427.013760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.735112 (E_RNA) where: Base-Base interactions energy: -282.073 where: short stacking energy: -136.053 Base-Backbone interact. energy: -0.688 local terms energy: -144.974015 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -419.266485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.266485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.337487 (E_RNA) where: Base-Base interactions energy: -267.764 where: short stacking energy: -123.119 Base-Backbone interact. energy: 0.229 local terms energy: -151.803084 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -440.045266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.045266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.666112 (E_RNA) where: Base-Base interactions energy: -292.983 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.107 local terms energy: -153.576668 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -380.849446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.849446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199426 (E_RNA) where: Base-Base interactions energy: -242.154 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.316 local terms energy: -138.729742 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -558.787592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458758 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.837 local terms energy: -173.512181 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: 3.671 (S_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: -529.699789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.699789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.701301 (E_RNA) where: Base-Base interactions energy: -356.907 where: short stacking energy: -169.096 Base-Backbone interact. energy: 0.343 local terms energy: -175.137833 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -530.992051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.992051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.666425 (E_RNA) where: Base-Base interactions energy: -370.171 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.341 local terms energy: -168.155096 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -522.572350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.572350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.085386 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.214 local terms energy: -167.724954 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -510.899753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.899753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.226307 (E_RNA) where: Base-Base interactions energy: -347.230 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.903 local terms energy: -163.094117 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -489.573699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.573699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.674038 (E_RNA) where: Base-Base interactions energy: -332.678 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.028 local terms energy: -156.967542 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -425.771800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.771800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.731018 (E_RNA) where: Base-Base interactions energy: -274.233 where: short stacking energy: -126.964 Base-Backbone interact. energy: -0.260 local terms energy: -152.238412 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -415.203102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.203102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.512476 (E_RNA) where: Base-Base interactions energy: -275.930 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.029 local terms energy: -139.553606 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -398.559487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.559487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.861056 (E_RNA) where: Base-Base interactions energy: -267.356 where: short stacking energy: -120.385 Base-Backbone interact. energy: 2.100 local terms energy: -140.604873 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -372.774327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.774327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.328812 (E_RNA) where: Base-Base interactions energy: -248.816 where: short stacking energy: -108.946 Base-Backbone interact. energy: 0.737 local terms energy: -126.249276 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -555.408690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911436 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.304 local terms energy: -176.838390 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -532.144482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.144482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.838108 (E_RNA) where: Base-Base interactions energy: -360.158 where: short stacking energy: -149.946 Base-Backbone interact. energy: -1.181 local terms energy: -173.498650 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 2.694 (S_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: 95 Temperature: 1.000000 Total energy: -532.296060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.296060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.016137 (E_RNA) where: Base-Base interactions energy: -363.916 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.237 local terms energy: -175.862887 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -528.793368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.793368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712735 (E_RNA) where: Base-Base interactions energy: -359.211 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.024 local terms energy: -170.477484 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -519.498709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.498709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.907185 (E_RNA) where: Base-Base interactions energy: -356.855 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.246 local terms energy: -162.806108 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -485.320186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.351110 (E_RNA) where: Base-Base interactions energy: -338.833 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.083 local terms energy: -147.435194 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -447.795617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.795617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.953503 (E_RNA) where: Base-Base interactions energy: -294.125 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.203 local terms energy: -154.625958 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -406.484669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.484669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.475347 (E_RNA) where: Base-Base interactions energy: -282.591 where: short stacking energy: -123.123 Base-Backbone interact. energy: -1.099 local terms energy: -124.785153 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -391.324657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.324657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.423899 (E_RNA) where: Base-Base interactions energy: -271.186 where: short stacking energy: -121.185 Base-Backbone interact. energy: 0.279 local terms energy: -127.517382 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 7.099 (S_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: 95 Temperature: 1.350000 Total energy: -400.721146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.721146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.926301 (E_RNA) where: Base-Base interactions energy: -266.351 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.011 local terms energy: -134.564926 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -557.086007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002615 (E_RNA) where: Base-Base interactions energy: -380.677 where: short stacking energy: -175.346 Base-Backbone interact. energy: -1.427 local terms energy: -178.898647 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 3.917 (S_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: 96 Temperature: 0.950000 Total energy: -536.115100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.425459 (E_RNA) where: Base-Base interactions energy: -375.221 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.107 local terms energy: -162.096776 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -545.667040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.667040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.694702 (E_RNA) where: Base-Base interactions energy: -370.213 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.488 local terms energy: -174.994128 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -535.249156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.249156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.805863 (E_RNA) where: Base-Base interactions energy: -357.536 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.017 local terms energy: -182.252793 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -490.305144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.305144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.901987 (E_RNA) where: Base-Base interactions energy: -333.131 where: short stacking energy: -139.172 Base-Backbone interact. energy: -0.790 local terms energy: -159.981458 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -483.112325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.112325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.508393 (E_RNA) where: Base-Base interactions energy: -327.041 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.819 local terms energy: -155.648654 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -441.703046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.703046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.695060 (E_RNA) where: Base-Base interactions energy: -291.448 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.420 local terms energy: -150.827004 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -416.185638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.185638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.463563 (E_RNA) where: Base-Base interactions energy: -284.279 where: short stacking energy: -122.526 Base-Backbone interact. energy: 1.167 local terms energy: -136.351703 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -392.908077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.062485 (E_RNA) where: Base-Base interactions energy: -290.032 where: short stacking energy: -137.192 Base-Backbone interact. energy: 3.755 local terms energy: -113.785993 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -372.625522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.625522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.473280 (E_RNA) where: Base-Base interactions energy: -244.448 where: short stacking energy: -109.402 Base-Backbone interact. energy: 0.951 local terms energy: -131.976397 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 2.848 (S_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: 97 Temperature: 0.900000 Total energy: -552.887245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.887245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055174 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -178.552 Base-Backbone interact. energy: -0.109 local terms energy: -175.473803 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -551.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.651807 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -180.996 Base-Backbone interact. energy: -0.576 local terms energy: -179.298211 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -530.947865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.947865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.840938 (E_RNA) where: Base-Base interactions energy: -363.586 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.508 local terms energy: -169.746699 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 2.893 (S_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: 97 Temperature: 1.050000 Total energy: -523.627319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.627319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.936210 (E_RNA) where: Base-Base interactions energy: -358.768 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.942 local terms energy: -171.225369 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -493.918230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.918230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.681610 (E_RNA) where: Base-Base interactions energy: -323.885 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.008 local terms energy: -173.788158 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -475.254110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.254110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.477954 (E_RNA) where: Base-Base interactions energy: -332.239 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.036 local terms energy: -145.203328 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -456.307344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.307344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.602125 (E_RNA) where: Base-Base interactions energy: -318.392 where: short stacking energy: -126.395 Base-Backbone interact. energy: -0.127 local terms energy: -139.082762 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -393.543337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.543337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.328148 (E_RNA) where: Base-Base interactions energy: -273.952 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.448 local terms energy: -123.927982 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -408.979596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.979596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.292477 (E_RNA) where: Base-Base interactions energy: -264.070 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.062 local terms energy: -145.160001 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -420.859674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.859674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.073795 (E_RNA) where: Base-Base interactions energy: -290.107 where: short stacking energy: -131.246 Base-Backbone interact. energy: 1.282 local terms energy: -133.249376 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 1.214 (S_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: 98 Temperature: 0.900000 Total energy: -562.610954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247803 (E_RNA) where: Base-Base interactions energy: -383.334 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.253 local terms energy: -182.660925 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -538.916182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.976811 (E_RNA) where: Base-Base interactions energy: -365.067 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.110 local terms energy: -173.799536 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -510.189918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.189918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.927854 (E_RNA) where: Base-Base interactions energy: -358.219 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.482 local terms energy: -159.226712 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 7.738 (S_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: 98 Temperature: 1.050000 Total energy: -520.484778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.484778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.744159 (E_RNA) where: Base-Base interactions energy: -356.016 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.526 local terms energy: -167.202563 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -481.573151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.573151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.515625 (E_RNA) where: Base-Base interactions energy: -324.774 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.576 local terms energy: -160.166074 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 3.942 (S_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: 98 Temperature: 1.150000 Total energy: -478.697537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.697537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.049503 (E_RNA) where: Base-Base interactions energy: -328.822 where: short stacking energy: -137.460 Base-Backbone interact. energy: 1.913 local terms energy: -156.139548 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -462.826806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.826806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.655010 (E_RNA) where: Base-Base interactions energy: -321.306 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.200 local terms energy: -144.149261 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -414.067168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.067168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.438395 (E_RNA) where: Base-Base interactions energy: -294.830 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.163 local terms energy: -125.445414 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -435.553369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.553369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.459909 (E_RNA) where: Base-Base interactions energy: -299.531 where: short stacking energy: -130.056 Base-Backbone interact. energy: -0.493 local terms energy: -137.435946 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -388.273930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.273930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.903472 (E_RNA) where: Base-Base interactions energy: -263.667 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.509 local terms energy: -124.727155 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -539.451791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.344266 (E_RNA) where: Base-Base interactions energy: -367.000 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.150 local terms energy: -176.194793 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -548.569162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.569162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.144872 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -166.701 Base-Backbone interact. energy: 0.219 local terms energy: -176.750205 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -520.194935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.194935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234694 (E_RNA) where: Base-Base interactions energy: -371.049 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.219 local terms energy: -158.966043 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 10.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -509.842018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.842018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298554 (E_RNA) where: Base-Base interactions energy: -349.856 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.436 local terms energy: -165.005872 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -507.432968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.432968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.426045 (E_RNA) where: Base-Base interactions energy: -343.132 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.636 local terms energy: -170.658254 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 6.993 (S_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: 99 Temperature: 1.150000 Total energy: -490.072921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.072921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488638 (E_RNA) where: Base-Base interactions energy: -336.083 where: short stacking energy: -140.397 Base-Backbone interact. energy: 0.101 local terms energy: -156.506641 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -474.553989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.553989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229005 (E_RNA) where: Base-Base interactions energy: -317.353 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.123 local terms energy: -162.753401 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -421.237473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.237473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.303000 (E_RNA) where: Base-Base interactions energy: -281.574 where: short stacking energy: -136.108 Base-Backbone interact. energy: -1.314 local terms energy: -144.414796 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -390.359955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.359955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.021963 (E_RNA) where: Base-Base interactions energy: -247.726 where: short stacking energy: -115.307 Base-Backbone interact. energy: 1.882 local terms energy: -147.177832 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -387.784901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.784901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.155277 (E_RNA) where: Base-Base interactions energy: -257.896 where: short stacking energy: -118.403 Base-Backbone interact. energy: -0.150 local terms energy: -130.108889 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -555.063086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.063086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304084 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -179.965 Base-Backbone interact. energy: -0.134 local terms energy: -171.677599 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -545.749891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.759585 (E_RNA) where: Base-Base interactions energy: -356.995 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.038 local terms energy: -192.726813 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -540.352714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.352714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578855 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -164.451 Base-Backbone interact. energy: -1.132 local terms energy: -184.452642 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -514.530948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.530948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.955939 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.581 local terms energy: -163.979039 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. 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: -509.706460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.706460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.082287 (E_RNA) where: Base-Base interactions energy: -348.501 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.718 local terms energy: -165.863549 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -460.450431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.450431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.854291 (E_RNA) where: Base-Base interactions energy: -321.092 where: short stacking energy: -142.132 Base-Backbone interact. energy: -0.252 local terms energy: -143.510739 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -460.565002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.565002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.286788 (E_RNA) where: Base-Base interactions energy: -323.595 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.493 local terms energy: -141.198727 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -399.342635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.342635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.625461 (E_RNA) where: Base-Base interactions energy: -275.093 where: short stacking energy: -130.007 Base-Backbone interact. energy: -0.222 local terms energy: -125.310355 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -432.821219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.821219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.084673 (E_RNA) where: Base-Base interactions energy: -290.412 where: short stacking energy: -136.468 Base-Backbone interact. energy: -0.656 local terms energy: -144.017624 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -385.669963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.669963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.724972 (E_RNA) where: Base-Base interactions energy: -254.243 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.054 local terms energy: -133.428308 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -564.875972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.875972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.765336 (E_RNA) where: Base-Base interactions energy: -379.059 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.457 local terms energy: -186.248768 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -58.966 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -537.656302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.656302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363077 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.078 local terms energy: -169.863635 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -510.836571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.836571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999553 (E_RNA) where: Base-Base interactions energy: -356.718 where: short stacking energy: -168.382 Base-Backbone interact. energy: 1.452 local terms energy: -163.733334 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -516.701999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.701999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.402104 (E_RNA) where: Base-Base interactions energy: -359.193 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.694 local terms energy: -166.515029 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -500.837271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.837271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.169273 (E_RNA) where: Base-Base interactions energy: -351.015 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.904 local terms energy: -153.250152 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -484.072194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.072194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.914555 (E_RNA) where: Base-Base interactions energy: -338.549 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.257 local terms energy: -150.108722 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -461.231754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.610477 (E_RNA) where: Base-Base interactions energy: -327.052 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.844 local terms energy: -137.714325 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -447.045765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.045765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.992378 (E_RNA) where: Base-Base interactions energy: -291.401 where: short stacking energy: -129.121 Base-Backbone interact. energy: 0.310 local terms energy: -156.901752 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -394.769064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.769064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.845476 (E_RNA) where: Base-Base interactions energy: -263.964 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.114 local terms energy: -136.766868 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 6.076 (S_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: 101 Temperature: 1.350000 Total energy: -383.157541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.157541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.980647 (E_RNA) where: Base-Base interactions energy: -242.487 where: short stacking energy: -98.475 Base-Backbone interact. energy: 0.797 local terms energy: -142.291586 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -568.922890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.922890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.188915 (E_RNA) where: Base-Base interactions energy: -379.769 where: short stacking energy: -176.453 Base-Backbone interact. energy: -0.553 local terms energy: -188.867012 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -545.476652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.476652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381156 (E_RNA) where: Base-Base interactions energy: -367.667 where: short stacking energy: -161.759 Base-Backbone interact. energy: -1.129 local terms energy: -180.584504 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 3.905 (S_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: 102 Temperature: 1.000000 Total energy: -535.965213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.965213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.741299 (E_RNA) where: Base-Base interactions energy: -377.339 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.620 local terms energy: -169.782452 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 11.776 (S_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: 102 Temperature: 1.050000 Total energy: -514.289019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.289019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593718 (E_RNA) where: Base-Base interactions energy: -340.122 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.717 local terms energy: -178.754653 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -500.754783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.754783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.433483 (E_RNA) where: Base-Base interactions energy: -346.765 where: short stacking energy: -145.226 Base-Backbone interact. energy: 1.139 local terms energy: -158.807370 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 3.679 (S_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: 102 Temperature: 1.150000 Total energy: -475.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.797716 (E_RNA) where: Base-Base interactions energy: -327.188 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.347 local terms energy: -151.262557 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 3.426 (S_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: 102 Temperature: 1.200000 Total energy: -478.134965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.134965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.391084 (E_RNA) where: Base-Base interactions energy: -340.837 where: short stacking energy: -131.663 Base-Backbone interact. energy: 1.324 local terms energy: -141.878244 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -428.192231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.192231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.268845 (E_RNA) where: Base-Base interactions energy: -283.234 where: short stacking energy: -119.008 Base-Backbone interact. energy: 2.988 local terms energy: -149.022213 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -407.758608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.758608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.958773 (E_RNA) where: Base-Base interactions energy: -264.841 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.307 local terms energy: -146.811085 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 4.200 (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: -390.412721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.412721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.158860 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.118 local terms energy: -131.456504 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -557.087491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.087491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.192230 (E_RNA) where: Base-Base interactions energy: -378.041 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.209 local terms energy: -179.942066 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 1.105 (S_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: 103 Temperature: 0.950000 Total energy: -539.982234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188992 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.465 local terms energy: -177.281815 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -533.036555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.036555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.509546 (E_RNA) where: Base-Base interactions energy: -366.992 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.264 local terms energy: -175.253890 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -521.080964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.080964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436238 (E_RNA) where: Base-Base interactions energy: -351.657 where: short stacking energy: -155.645 Base-Backbone interact. energy: -1.575 local terms energy: -171.204605 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -515.706289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275088 (E_RNA) where: Base-Base interactions energy: -352.565 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.182 local terms energy: -167.527826 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 4.569 (S_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: 103 Temperature: 1.150000 Total energy: -483.287256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.287256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.938898 (E_RNA) where: Base-Base interactions energy: -326.803 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.341 local terms energy: -158.794777 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -443.995029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.995029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.494605 (E_RNA) where: Base-Base interactions energy: -296.066 where: short stacking energy: -126.787 Base-Backbone interact. energy: 1.422 local terms energy: -154.850479 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -417.673678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.673678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.602297 (E_RNA) where: Base-Base interactions energy: -275.268 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.319 local terms energy: -143.015174 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -393.659766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.659766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.614721 (E_RNA) where: Base-Base interactions energy: -265.573 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.983 local terms energy: -135.058027 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 7.955 (S_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: -404.406902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.406902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.462563 (E_RNA) where: Base-Base interactions energy: -279.192 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.320 local terms energy: -125.951079 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -547.464529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130632 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.050 local terms energy: -174.852181 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -548.027946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.027946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.668695 (E_RNA) where: Base-Base interactions energy: -369.463 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.389 local terms energy: -180.816641 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -537.848917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.512719 (E_RNA) where: Base-Base interactions energy: -364.759 where: short stacking energy: -170.074 Base-Backbone interact. energy: 0.980 local terms energy: -177.733881 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -506.420968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.420968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.720460 (E_RNA) where: Base-Base interactions energy: -343.374 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.132 local terms energy: -172.213575 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -515.138491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.138491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.373902 (E_RNA) where: Base-Base interactions energy: -345.003 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.190 local terms energy: -174.180919 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -498.656242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.656242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.914446 (E_RNA) where: Base-Base interactions energy: -345.726 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.695 local terms energy: -155.493866 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -443.103597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.103597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.521755 (E_RNA) where: Base-Base interactions energy: -284.126 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.255 local terms energy: -159.140988 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -430.684637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.684637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.347520 (E_RNA) where: Base-Base interactions energy: -295.726 where: short stacking energy: -134.472 Base-Backbone interact. energy: 0.752 local terms energy: -142.373274 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 6.663 (S_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: -424.638812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.638812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.118786 (E_RNA) where: Base-Base interactions energy: -305.249 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.194 local terms energy: -119.675663 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -402.773064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.773064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.111292 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -131.646 Base-Backbone interact. energy: -1.105 local terms energy: -124.833982 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -557.591225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807441 (E_RNA) where: Base-Base interactions energy: -375.576 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.691 local terms energy: -181.540830 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -540.233056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.233056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.575168 (E_RNA) where: Base-Base interactions energy: -371.063 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.580 local terms energy: -171.932094 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -518.881252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.881252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.596920 (E_RNA) where: Base-Base interactions energy: -358.166 where: short stacking energy: -177.472 Base-Backbone interact. energy: -0.461 local terms energy: -165.969629 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -515.276827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.276827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.742252 (E_RNA) where: Base-Base interactions energy: -355.787 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.564 local terms energy: -167.391849 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -486.126355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.126355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.991139 (E_RNA) where: Base-Base interactions energy: -336.541 where: short stacking energy: -154.922 Base-Backbone interact. energy: 0.754 local terms energy: -153.205063 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 2.865 (S_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: 105 Temperature: 1.150000 Total energy: -465.656639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.656639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.047787 (E_RNA) where: Base-Base interactions energy: -309.276 where: short stacking energy: -140.431 Base-Backbone interact. energy: 0.094 local terms energy: -162.865553 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -448.890936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.970368 (E_RNA) where: Base-Base interactions energy: -304.292 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.069 local terms energy: -147.609034 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 3.079 (S_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: -430.804604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.804604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.730837 (E_RNA) where: Base-Base interactions energy: -289.091 where: short stacking energy: -136.937 Base-Backbone interact. energy: 0.586 local terms energy: -143.225856 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.926 (S_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: -402.870682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.870682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.534081 (E_RNA) where: Base-Base interactions energy: -280.120 where: short stacking energy: -126.428 Base-Backbone interact. energy: -0.245 local terms energy: -131.169063 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -375.805582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.805582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.991127 (E_RNA) where: Base-Base interactions energy: -255.523 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.790 local terms energy: -119.677963 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -560.924589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.924589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614434 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.305 local terms energy: -176.123565 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -539.609254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.609254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.851498 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.502 local terms energy: -167.268792 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -525.965448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.965448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453654 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.516 local terms energy: -168.215460 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 11.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -527.521487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.521487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.039744 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -160.177 Base-Backbone interact. energy: 0.351 local terms energy: -162.207844 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -484.715138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.715138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.783470 (E_RNA) where: Base-Base interactions energy: -333.978 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.336 local terms energy: -155.469618 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -491.945749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.945749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.832716 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.523 local terms energy: -165.674472 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -441.367926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.367926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.481573 (E_RNA) where: Base-Base interactions energy: -304.250 where: short stacking energy: -138.895 Base-Backbone interact. energy: -0.970 local terms energy: -138.260647 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -406.595892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.595892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.740639 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -135.179 Base-Backbone interact. energy: -1.507 local terms energy: -124.655785 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -382.216848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.216848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.247504 (E_RNA) where: Base-Base interactions energy: -253.618 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.118 local terms energy: -129.511199 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 1.031 (S_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: 106 Temperature: 1.350000 Total energy: -385.800243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.800243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.932786 (E_RNA) where: Base-Base interactions energy: -263.711 where: short stacking energy: -108.402 Base-Backbone interact. energy: -0.433 local terms energy: -122.788870 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -561.127780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.127780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149700 (E_RNA) where: Base-Base interactions energy: -380.111 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.603 local terms energy: -181.436220 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -547.852498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.675076 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.074 local terms energy: -175.457865 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -528.510054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.510054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.394469 (E_RNA) where: Base-Base interactions energy: -359.073 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.111 local terms energy: -179.210438 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 9.884 (S_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: 107 Temperature: 1.050000 Total energy: -508.583214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.888816 (E_RNA) where: Base-Base interactions energy: -350.711 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.757 local terms energy: -161.420531 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -515.283818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.283818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834613 (E_RNA) where: Base-Base interactions energy: -344.689 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.637 local terms energy: -173.508490 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -492.727504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.727504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928539 (E_RNA) where: Base-Base interactions energy: -332.073 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.182 local terms energy: -169.673292 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -431.244410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.244410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.740439 (E_RNA) where: Base-Base interactions energy: -289.570 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.176 local terms energy: -141.994084 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -390.266338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.266338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.252187 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.286 local terms energy: -127.738946 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -417.346773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.346773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.868143 (E_RNA) where: Base-Base interactions energy: -288.553 where: short stacking energy: -133.169 Base-Backbone interact. energy: -0.786 local terms energy: -129.529321 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -348.282418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.282418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.773109 (E_RNA) where: Base-Base interactions energy: -233.551 where: short stacking energy: -94.903 Base-Backbone interact. energy: -1.357 local terms energy: -117.865835 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -552.562501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386001 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.315 local terms energy: -186.946383 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -545.894423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756892 (E_RNA) where: Base-Base interactions energy: -374.114 where: short stacking energy: -183.845 Base-Backbone interact. energy: -0.236 local terms energy: -172.407189 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -55.979 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -529.371634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.371634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.430701 (E_RNA) where: Base-Base interactions energy: -362.217 where: short stacking energy: -161.373 Base-Backbone interact. energy: -2.633 local terms energy: -169.580716 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -505.928065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.928065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.544710 (E_RNA) where: Base-Base interactions energy: -350.499 where: short stacking energy: -165.846 Base-Backbone interact. energy: -1.488 local terms energy: -162.558059 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -507.967417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.967417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.334833 (E_RNA) where: Base-Base interactions energy: -339.441 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.207 local terms energy: -172.687212 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -492.215180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.736304 (E_RNA) where: Base-Base interactions energy: -349.159 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.112 local terms energy: -147.465316 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -434.216034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.570578 (E_RNA) where: Base-Base interactions energy: -294.091 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.714 local terms energy: -139.765314 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -397.701088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.701088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.897426 (E_RNA) where: Base-Base interactions energy: -263.758 where: short stacking energy: -109.057 Base-Backbone interact. energy: -1.395 local terms energy: -132.744286 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -416.096059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.096059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.628203 (E_RNA) where: Base-Base interactions energy: -275.012 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.945 local terms energy: -140.671582 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -343.735839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.735839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.318500 (E_RNA) where: Base-Base interactions energy: -223.216 where: short stacking energy: -95.681 Base-Backbone interact. energy: 1.334 local terms energy: -124.436999 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -553.014225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.014225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799250 (E_RNA) where: Base-Base interactions energy: -371.630 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.250 local terms energy: -184.919809 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -537.813579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.813579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.602522 (E_RNA) where: Base-Base interactions energy: -361.336 where: short stacking energy: -166.170 Base-Backbone interact. energy: 0.361 local terms energy: -177.628363 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -527.937523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.937523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.109770 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.172 local terms energy: -175.289804 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -523.833660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.833660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.222461 (E_RNA) where: Base-Base interactions energy: -362.589 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.088 local terms energy: -168.545627 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -480.523382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.523382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.178500 (E_RNA) where: Base-Base interactions energy: -325.293 where: short stacking energy: -138.062 Base-Backbone interact. energy: 1.274 local terms energy: -162.159469 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -487.904266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.904266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.580541 (E_RNA) where: Base-Base interactions energy: -318.368 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.389 local terms energy: -172.822899 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -436.631378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.631378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.860980 (E_RNA) where: Base-Base interactions energy: -303.269 where: short stacking energy: -143.850 Base-Backbone interact. energy: 0.042 local terms energy: -133.634021 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -411.916059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.916059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.464197 (E_RNA) where: Base-Base interactions energy: -274.032 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.934 local terms energy: -137.498363 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -395.614420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.614420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.592644 (E_RNA) where: Base-Base interactions energy: -265.063 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.163 local terms energy: -131.366924 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -367.455055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.455055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.414431 (E_RNA) where: Base-Base interactions energy: -230.310 where: short stacking energy: -109.729 Base-Backbone interact. energy: -1.388 local terms energy: -138.717231 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -549.549556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.549556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805951 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.597 local terms energy: -186.100211 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -539.145393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498049 (E_RNA) where: Base-Base interactions energy: -364.765 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.445 local terms energy: -178.288166 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -550.663368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.663368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.239307 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -173.695 Base-Backbone interact. energy: -1.027 local terms energy: -179.263298 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 4.576 (S_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: -526.746447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.746447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.330135 (E_RNA) where: Base-Base interactions energy: -357.715 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.115 local terms energy: -178.501019 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -485.083350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.083350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535322 (E_RNA) where: Base-Base interactions energy: -327.039 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.502 local terms energy: -160.994903 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -470.335799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.335799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.508345 (E_RNA) where: Base-Base interactions energy: -326.528 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.100 local terms energy: -148.880527 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -443.249254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.249254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.736838 (E_RNA) where: Base-Base interactions energy: -309.249 where: short stacking energy: -131.220 Base-Backbone interact. energy: -0.760 local terms energy: -133.727788 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -416.841796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.841796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.846607 (E_RNA) where: Base-Base interactions energy: -274.181 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.217 local terms energy: -144.447748 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 2.005 (S_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: 110 Temperature: 1.300000 Total energy: -407.560360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.560360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.475497 (E_RNA) where: Base-Base interactions energy: -262.306 where: short stacking energy: -126.026 Base-Backbone interact. energy: 1.351 local terms energy: -148.520302 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 1.915 (S_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: 110 Temperature: 1.350000 Total energy: -356.074815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.074815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.294046 (E_RNA) where: Base-Base interactions energy: -238.439 where: short stacking energy: -98.526 Base-Backbone interact. energy: -0.400 local terms energy: -121.454194 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -551.379991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.379991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705197 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -178.686 Base-Backbone interact. energy: -0.744 local terms energy: -182.882538 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -545.152443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.152443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392344 (E_RNA) where: Base-Base interactions energy: -368.717 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.064 local terms energy: -179.610633 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -546.796269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.796269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560509 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -179.582 Base-Backbone interact. energy: -0.103 local terms energy: -181.808772 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -511.509803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.509803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.979065 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.275 local terms energy: -171.664736 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -500.196076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.196076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.718026 (E_RNA) where: Base-Base interactions energy: -344.251 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.214 local terms energy: -160.253426 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -503.484207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.484207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.526594 (E_RNA) where: Base-Base interactions energy: -336.262 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.180 local terms energy: -168.084817 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -454.161359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.161359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.854161 (E_RNA) where: Base-Base interactions energy: -305.824 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.315 local terms energy: -153.715862 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -401.376275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.194717 (E_RNA) where: Base-Base interactions energy: -274.973 where: short stacking energy: -113.951 Base-Backbone interact. energy: -1.425 local terms energy: -129.796826 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 4.818 (S_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: 111 Temperature: 1.300000 Total energy: -409.724275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.724275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.642563 (E_RNA) where: Base-Base interactions energy: -281.144 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.417 local terms energy: -130.082134 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 1.918 (S_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: 111 Temperature: 1.350000 Total energy: -372.538302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.538302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.780663 (E_RNA) where: Base-Base interactions energy: -256.703 where: short stacking energy: -109.600 Base-Backbone interact. energy: -0.591 local terms energy: -115.487343 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -550.778741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.778741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.671020 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -175.745 Base-Backbone interact. energy: 0.514 local terms energy: -184.354918 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -544.641998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.641998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.848680 (E_RNA) where: Base-Base interactions energy: -366.286 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.247 local terms energy: -178.315541 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -540.609573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.251890 (E_RNA) where: Base-Base interactions energy: -372.320 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.437 local terms energy: -171.495455 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 3.642 (S_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: -511.330615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.330615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.653658 (E_RNA) where: Base-Base interactions energy: -353.805 where: short stacking energy: -162.576 Base-Backbone interact. energy: 0.136 local terms energy: -165.985093 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -518.359874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.359874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.364995 (E_RNA) where: Base-Base interactions energy: -350.252 where: short stacking energy: -170.953 Base-Backbone interact. energy: -1.581 local terms energy: -173.531927 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 7.005 (S_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: 112 Temperature: 1.150000 Total energy: -478.486591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.486591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.575639 (E_RNA) where: Base-Base interactions energy: -329.176 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.180 local terms energy: -149.219460 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -439.447638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.447638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.076739 (E_RNA) where: Base-Base interactions energy: -296.617 where: short stacking energy: -120.743 Base-Backbone interact. energy: 1.783 local terms energy: -151.242854 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -396.572142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.572142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.133535 (E_RNA) where: Base-Base interactions energy: -263.204 where: short stacking energy: -108.545 Base-Backbone interact. energy: -0.746 local terms energy: -136.182991 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -388.343602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.343602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.000242 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.306 local terms energy: -120.863915 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -392.708167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.708167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.031126 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -117.852 Base-Backbone interact. energy: -0.718 local terms energy: -139.051569 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -548.949377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.949377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198102 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -160.946 Base-Backbone interact. energy: 1.873 local terms energy: -182.511574 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -531.680407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.680407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843678 (E_RNA) where: Base-Base interactions energy: -362.965 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.235 local terms energy: -171.643262 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -528.208626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.208626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.249941 (E_RNA) where: Base-Base interactions energy: -358.230 where: short stacking energy: -163.835 Base-Backbone interact. energy: 0.794 local terms energy: -171.813862 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -542.324890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.324890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.176357 (E_RNA) where: Base-Base interactions energy: -366.320 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.073 local terms energy: -181.782802 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 5.851 (S_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: 113 Temperature: 1.100000 Total energy: -511.514977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.514977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.331604 (E_RNA) where: Base-Base interactions energy: -348.173 where: short stacking energy: -159.785 Base-Backbone interact. energy: -1.364 local terms energy: -174.794283 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 12.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -476.728103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.728103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.178376 (E_RNA) where: Base-Base interactions energy: -330.600 where: short stacking energy: -147.918 Base-Backbone interact. energy: 0.041 local terms energy: -146.618741 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -455.988604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.988604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.221152 (E_RNA) where: Base-Base interactions energy: -326.171 where: short stacking energy: -155.904 Base-Backbone interact. energy: 0.943 local terms energy: -138.993962 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -428.349286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.068424 (E_RNA) where: Base-Base interactions energy: -283.126 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.131 local terms energy: -145.811730 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -393.363785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.363785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.392535 (E_RNA) where: Base-Base interactions energy: -269.884 where: short stacking energy: -110.920 Base-Backbone interact. energy: -1.234 local terms energy: -123.274905 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -368.980690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.980690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.155201 (E_RNA) where: Base-Base interactions energy: -258.145 where: short stacking energy: -114.344 Base-Backbone interact. energy: -0.451 local terms energy: -110.559559 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -546.432238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.432238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446706 (E_RNA) where: Base-Base interactions energy: -366.207 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.416 local terms energy: -183.823359 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -545.367913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.367913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688938 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -174.346 Base-Backbone interact. energy: -1.126 local terms energy: -175.117931 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -543.408198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.408198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.146588 (E_RNA) where: Base-Base interactions energy: -349.465 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.873 local terms energy: -193.808061 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -503.724339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.724339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.893512 (E_RNA) where: Base-Base interactions energy: -343.949 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.336 local terms energy: -169.608745 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -487.342244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.342244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.073759 (E_RNA) where: Base-Base interactions energy: -336.400 where: short stacking energy: -151.666 Base-Backbone interact. energy: -1.295 local terms energy: -161.378533 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 11.732 (S_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: 114 Temperature: 1.150000 Total energy: -462.544994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.544994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.148610 (E_RNA) where: Base-Base interactions energy: -296.872 where: short stacking energy: -139.403 Base-Backbone interact. energy: -0.209 local terms energy: -166.067931 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -458.321787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.321787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.101645 (E_RNA) where: Base-Base interactions energy: -307.374 where: short stacking energy: -139.811 Base-Backbone interact. energy: -0.107 local terms energy: -156.620711 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -428.735525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.735525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.950865 (E_RNA) where: Base-Base interactions energy: -282.104 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.614 local terms energy: -147.232432 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -416.036092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.036092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.326355 (E_RNA) where: Base-Base interactions energy: -282.434 where: short stacking energy: -122.964 Base-Backbone interact. energy: -1.642 local terms energy: -132.250679 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -353.074401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.074401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.850881 (E_RNA) where: Base-Base interactions energy: -230.557 where: short stacking energy: -101.771 Base-Backbone interact. energy: -0.546 local terms energy: -125.748338 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -549.337815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.337815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273991 (E_RNA) where: Base-Base interactions energy: -372.662 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.699 local terms energy: -179.913604 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -554.245596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490622 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -181.616 Base-Backbone interact. energy: -0.656 local terms energy: -173.981115 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -516.161623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.161623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.775301 (E_RNA) where: Base-Base interactions energy: -363.231 where: short stacking energy: -159.291 Base-Backbone interact. energy: 0.950 local terms energy: -158.494179 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -518.965245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.965245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318812 (E_RNA) where: Base-Base interactions energy: -344.012 where: short stacking energy: -159.952 Base-Backbone interact. energy: -1.211 local terms energy: -183.096259 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -508.529495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.529495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.893078 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.102 local terms energy: -174.186166 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -467.094615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.094615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.940577 (E_RNA) where: Base-Base interactions energy: -329.438 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.141 local terms energy: -143.361319 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 5.846 (S_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: 115 Temperature: 1.200000 Total energy: -466.419655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.419655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.086372 (E_RNA) where: Base-Base interactions energy: -313.199 where: short stacking energy: -140.615 Base-Backbone interact. energy: -0.331 local terms energy: -153.556514 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -407.341775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.341775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.386406 (E_RNA) where: Base-Base interactions energy: -271.794 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.600 local terms energy: -135.992401 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -404.963658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.963658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.854383 (E_RNA) where: Base-Base interactions energy: -271.985 where: short stacking energy: -117.559 Base-Backbone interact. energy: -1.356 local terms energy: -135.514063 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 3.891 (S_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: 115 Temperature: 1.350000 Total energy: -405.220183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.220183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.282394 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -110.229 Base-Backbone interact. energy: -1.233 local terms energy: -149.817579 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -562.402368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440391 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -183.346 Base-Backbone interact. energy: -0.021 local terms energy: -182.086156 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -553.264374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.386411 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -181.635 Base-Backbone interact. energy: -0.010 local terms energy: -180.958467 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -56.579 Dist. restrs. and SS energy: 1.122 (S_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: -523.785515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.785515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514307 (E_RNA) where: Base-Base interactions energy: -358.896 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.234 local terms energy: -173.383499 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 8.729 (S_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: 116 Temperature: 1.050000 Total energy: -513.921320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.921320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453777 (E_RNA) where: Base-Base interactions energy: -345.427 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.058 local terms energy: -171.969144 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -511.902255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.902255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.934409 (E_RNA) where: Base-Base interactions energy: -348.325 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.002 local terms energy: -171.607159 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -488.868489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.868489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.505535 (E_RNA) where: Base-Base interactions energy: -342.902 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.952 local terms energy: -148.651584 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -474.165484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.165484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.177925 (E_RNA) where: Base-Base interactions energy: -311.553 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.222 local terms energy: -163.402882 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -438.046638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.046638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.397092 (E_RNA) where: Base-Base interactions energy: -292.027 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.434 local terms energy: -151.936383 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -408.941657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.941657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.069785 (E_RNA) where: Base-Base interactions energy: -272.551 where: short stacking energy: -120.003 Base-Backbone interact. energy: -0.613 local terms energy: -140.905469 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -401.444380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.444380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.580656 (E_RNA) where: Base-Base interactions energy: -278.218 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.136 local terms energy: -123.226197 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -553.470695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.470695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156000 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -174.863 Base-Backbone interact. energy: -0.010 local terms energy: -179.362105 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -536.322053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.322053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402879 (E_RNA) where: Base-Base interactions energy: -362.395 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.420 local terms energy: -182.588241 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -56.428 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -544.347286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.347286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.639975 (E_RNA) where: Base-Base interactions energy: -363.909 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.475 local terms energy: -180.255102 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -515.295648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.295648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386571 (E_RNA) where: Base-Base interactions energy: -350.029 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.094 local terms energy: -168.263295 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -463.818209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.818209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.350663 (E_RNA) where: Base-Base interactions energy: -311.065 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.086 local terms energy: -157.199370 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -474.118789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.118789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.334033 (E_RNA) where: Base-Base interactions energy: -319.060 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.017 local terms energy: -155.257117 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -463.459531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.459531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.778004 (E_RNA) where: Base-Base interactions energy: -317.942 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.543 local terms energy: -152.293233 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -384.242951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.242951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.062040 (E_RNA) where: Base-Base interactions energy: -256.288 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.805 local terms energy: -131.969687 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 4.819 (S_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: 117 Temperature: 1.300000 Total energy: -407.709866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.709866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.879587 (E_RNA) where: Base-Base interactions energy: -275.940 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.411 local terms energy: -135.528890 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -419.331538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.331538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.392402 (E_RNA) where: Base-Base interactions energy: -294.824 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.189 local terms energy: -125.379844 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -562.705991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.705991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677529 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.169 local terms energy: -173.340069 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -54.262 Dist. restrs. and SS energy: 2.972 (S_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: 118 Temperature: 0.950000 Total energy: -541.489073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157261 (E_RNA) where: Base-Base interactions energy: -380.169 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.419 local terms energy: -169.568885 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 8.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -543.301827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683777 (E_RNA) where: Base-Base interactions energy: -366.538 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.141 local terms energy: -180.004234 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -513.377754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.377754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.768439 (E_RNA) where: Base-Base interactions energy: -355.758 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.996 local terms energy: -157.014468 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -489.509445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.509445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.536403 (E_RNA) where: Base-Base interactions energy: -334.619 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.013 local terms energy: -161.904381 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -468.049282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.049282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.998702 (E_RNA) where: Base-Base interactions energy: -303.299 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.726 local terms energy: -166.974082 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -482.353748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.353748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942869 (E_RNA) where: Base-Base interactions energy: -341.191 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.505 local terms energy: -147.246986 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -405.113025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.113025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.061893 (E_RNA) where: Base-Base interactions energy: -275.327 where: short stacking energy: -114.152 Base-Backbone interact. energy: -1.349 local terms energy: -131.386589 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -412.637749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.637749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.482726 (E_RNA) where: Base-Base interactions energy: -273.622 where: short stacking energy: -125.641 Base-Backbone interact. energy: 1.366 local terms energy: -141.226190 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -384.643530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.643530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.115961 (E_RNA) where: Base-Base interactions energy: -260.646 where: short stacking energy: -103.007 Base-Backbone interact. energy: -1.134 local terms energy: -125.335768 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -559.762751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372580 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -177.533 Base-Backbone interact. energy: -0.688 local terms energy: -179.948407 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -540.729904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.729904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.779234 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -155.758 Base-Backbone interact. energy: -1.309 local terms energy: -172.280772 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -526.318165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.006802 (E_RNA) where: Base-Base interactions energy: -358.451 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.538 local terms energy: -175.018434 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 7.689 (S_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: 119 Temperature: 1.050000 Total energy: -506.148748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.148748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.557404 (E_RNA) where: Base-Base interactions energy: -353.098 where: short stacking energy: -157.577 Base-Backbone interact. energy: 0.058 local terms energy: -160.517413 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -507.123515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.123515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.174585 (E_RNA) where: Base-Base interactions energy: -343.421 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.075 local terms energy: -166.678460 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -482.656778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.707112 (E_RNA) where: Base-Base interactions energy: -338.995 where: short stacking energy: -142.653 Base-Backbone interact. energy: -1.423 local terms energy: -152.289141 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -444.715172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.715172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.049428 (E_RNA) where: Base-Base interactions energy: -293.069 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.150 local terms energy: -156.830389 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -429.518989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.518989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.010443 (E_RNA) where: Base-Base interactions energy: -292.593 where: short stacking energy: -131.042 Base-Backbone interact. energy: -0.153 local terms energy: -139.264286 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 2.491 (S_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: 119 Temperature: 1.300000 Total energy: -398.258793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.258793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.368567 (E_RNA) where: Base-Base interactions energy: -289.839 where: short stacking energy: -118.605 Base-Backbone interact. energy: -0.560 local terms energy: -110.969815 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -430.458175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.458175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.694578 (E_RNA) where: Base-Base interactions energy: -293.315 where: short stacking energy: -142.605 Base-Backbone interact. energy: 1.421 local terms energy: -142.801204 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -552.385464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408494 (E_RNA) where: Base-Base interactions energy: -376.541 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.658 local terms energy: -179.210149 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -548.841485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.841485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543306 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -176.837 Base-Backbone interact. energy: -0.235 local terms energy: -177.570494 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: 3.702 (S_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: 120 Temperature: 1.000000 Total energy: -523.995195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.995195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.370048 (E_RNA) where: Base-Base interactions energy: -360.190 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.474 local terms energy: -171.706035 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -493.296813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.296813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.172273 (E_RNA) where: Base-Base interactions energy: -344.819 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.404 local terms energy: -154.949778 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 6.875 (S_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: 120 Temperature: 1.100000 Total energy: -507.579771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.579771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.235452 (E_RNA) where: Base-Base interactions energy: -344.190 where: short stacking energy: -158.619 Base-Backbone interact. energy: 1.699 local terms energy: -167.744966 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -465.546997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.546997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.377862 (E_RNA) where: Base-Base interactions energy: -316.529 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.401 local terms energy: -153.447996 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 4.831 (S_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: 120 Temperature: 1.200000 Total energy: -446.857427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.857427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.540013 (E_RNA) where: Base-Base interactions energy: -292.975 where: short stacking energy: -138.080 Base-Backbone interact. energy: -0.056 local terms energy: -155.509343 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 1.683 (S_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: 120 Temperature: 1.250000 Total energy: -468.086715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.086715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.766032 (E_RNA) where: Base-Base interactions energy: -306.296 where: short stacking energy: -152.060 Base-Backbone interact. energy: 2.335 local terms energy: -164.804621 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -447.350034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.350034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.442629 (E_RNA) where: Base-Base interactions energy: -310.966 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.060 local terms energy: -140.416242 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -404.734080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.734080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.279270 (E_RNA) where: Base-Base interactions energy: -280.763 where: short stacking energy: -120.744 Base-Backbone interact. energy: 1.294 local terms energy: -134.810507 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 9.545 (S_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: 121 Temperature: 0.900000 Total energy: -562.344958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.344958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243591 (E_RNA) where: Base-Base interactions energy: -377.921 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.494 local terms energy: -186.828617 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -547.528055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215813 (E_RNA) where: Base-Base interactions energy: -371.591 where: short stacking energy: -177.041 Base-Backbone interact. energy: -1.005 local terms energy: -178.619385 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 3.688 (S_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: 121 Temperature: 1.000000 Total energy: -535.214201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211845 (E_RNA) where: Base-Base interactions energy: -366.278 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.575 local terms energy: -177.358282 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -524.006089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.006089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.943654 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.788 local terms energy: -175.289468 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -510.257799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.257799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.745927 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.031 local terms energy: -173.715907 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -456.547188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.547188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.422839 (E_RNA) where: Base-Base interactions energy: -307.352 where: short stacking energy: -135.127 Base-Backbone interact. energy: -0.732 local terms energy: -152.339622 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 3.876 (S_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: 121 Temperature: 1.200000 Total energy: -433.142370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.142370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.153365 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.795 local terms energy: -142.756322 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -464.369640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.369640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.328259 (E_RNA) where: Base-Base interactions energy: -319.407 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.681 local terms energy: -145.240368 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -405.457718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.457718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.223742 (E_RNA) where: Base-Base interactions energy: -273.970 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.299 local terms energy: -133.954863 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -380.318601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.318601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.980109 (E_RNA) where: Base-Base interactions energy: -261.980 where: short stacking energy: -128.134 Base-Backbone interact. energy: 1.414 local terms energy: -129.414065 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 9.662 (S_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: 122 Temperature: 0.900000 Total energy: -552.407202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.785719 (E_RNA) where: Base-Base interactions energy: -385.615 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.986 local terms energy: -169.183852 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -542.887724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.887724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601023 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.702 local terms energy: -169.751449 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -538.698063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.698063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925785 (E_RNA) where: Base-Base interactions energy: -357.387 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.016 local terms energy: -185.522567 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -508.642974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.642974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.827487 (E_RNA) where: Base-Base interactions energy: -369.489 where: short stacking energy: -157.126 Base-Backbone interact. energy: 1.849 local terms energy: -148.187228 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -478.894919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.894919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.307917 (E_RNA) where: Base-Base interactions energy: -332.993 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.428 local terms energy: -145.886937 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -500.401181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.401181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.908036 (E_RNA) where: Base-Base interactions energy: -353.284 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.510 local terms energy: -152.114269 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 5.507 (S_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: 122 Temperature: 1.200000 Total energy: -480.127533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.043829 (E_RNA) where: Base-Base interactions energy: -327.679 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.115 local terms energy: -153.249091 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -416.404918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.404918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.861403 (E_RNA) where: Base-Base interactions energy: -285.847 where: short stacking energy: -121.772 Base-Backbone interact. energy: 0.879 local terms energy: -131.892614 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -420.417852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.417852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774517 (E_RNA) where: Base-Base interactions energy: -284.614 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.752 local terms energy: -143.409275 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -413.470724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.470724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.804506 (E_RNA) where: Base-Base interactions energy: -274.489 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.199 local terms energy: -139.116703 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -560.105216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.304995 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.156 local terms energy: -188.223686 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 4.200 (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: 123 Temperature: 0.950000 Total energy: -541.558739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.558739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956001 (E_RNA) where: Base-Base interactions energy: -357.042 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.310 local terms energy: -188.603728 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -530.156785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.156785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.754641 (E_RNA) where: Base-Base interactions energy: -357.197 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.645 local terms energy: -174.913215 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -526.036611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.036611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.716789 (E_RNA) where: Base-Base interactions energy: -353.934 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.106 local terms energy: -177.675867 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -468.169151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.169151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.522262 (E_RNA) where: Base-Base interactions energy: -311.560 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.265 local terms energy: -156.697218 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -493.159226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.159226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.005958 (E_RNA) where: Base-Base interactions energy: -332.587 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.145 local terms energy: -161.273941 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -459.047791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.047791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.709422 (E_RNA) where: Base-Base interactions energy: -327.302 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.507 local terms energy: -138.900728 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 7.662 (S_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: 123 Temperature: 1.250000 Total energy: -472.704117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.704117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.308225 (E_RNA) where: Base-Base interactions energy: -324.650 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.441 local terms energy: -152.217341 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -396.880874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.880874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.426936 (E_RNA) where: Base-Base interactions energy: -267.869 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.795 local terms energy: -128.763049 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -407.879393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.879393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.301379 (E_RNA) where: Base-Base interactions energy: -269.754 where: short stacking energy: -128.865 Base-Backbone interact. energy: 0.210 local terms energy: -139.757431 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -543.870023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.870023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.917980 (E_RNA) where: Base-Base interactions energy: -373.289 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.382 local terms energy: -175.246437 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -545.241236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.731123 (E_RNA) where: Base-Base interactions energy: -372.480 where: short stacking energy: -174.712 Base-Backbone interact. energy: -0.025 local terms energy: -177.225800 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -520.113233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.113233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238388 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -158.090 Base-Backbone interact. energy: -1.592 local terms energy: -172.382983 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -523.797672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.797672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.420824 (E_RNA) where: Base-Base interactions energy: -348.576 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.705 local terms energy: -178.139942 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -519.685935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.033161 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.442 local terms energy: -165.652709 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 1.347 (S_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: 124 Temperature: 1.150000 Total energy: -471.283307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.283307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.908436 (E_RNA) where: Base-Base interactions energy: -317.081 where: short stacking energy: -137.657 Base-Backbone interact. energy: 0.017 local terms energy: -154.843903 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -453.707679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.707679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.018861 (E_RNA) where: Base-Base interactions energy: -317.264 where: short stacking energy: -146.970 Base-Backbone interact. energy: 1.975 local terms energy: -147.729597 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -432.061474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.061474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.615504 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.162 local terms energy: -132.522474 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -413.531107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.531107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.593668 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -115.704 Base-Backbone interact. energy: -1.780 local terms energy: -138.570317 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -403.273003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.273003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.387758 (E_RNA) where: Base-Base interactions energy: -277.060 where: short stacking energy: -113.177 Base-Backbone interact. energy: -1.428 local terms energy: -125.900221 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -548.477686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.477686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641251 (E_RNA) where: Base-Base interactions energy: -380.405 where: short stacking energy: -161.972 Base-Backbone interact. energy: -1.417 local terms energy: -173.819361 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -544.105794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122021 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -181.785 Base-Backbone interact. energy: -0.599 local terms energy: -172.215675 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -533.843935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.843935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.808939 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -170.433 Base-Backbone interact. energy: -0.307 local terms energy: -169.232659 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -509.230599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.230599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.581251 (E_RNA) where: Base-Base interactions energy: -346.527 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.873 local terms energy: -162.181062 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -522.929425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.929425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.061710 (E_RNA) where: Base-Base interactions energy: -347.861 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.516 local terms energy: -177.684536 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -502.156400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.156400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.277041 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.003 local terms energy: -172.988318 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 12.121 (S_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: 125 Temperature: 1.200000 Total energy: -426.676757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.676757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.802461 (E_RNA) where: Base-Base interactions energy: -276.859 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.065 local terms energy: -150.878456 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -439.360938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.360938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.104111 (E_RNA) where: Base-Base interactions energy: -291.544 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.144 local terms energy: -148.415835 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -420.696672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.696672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.691644 (E_RNA) where: Base-Base interactions energy: -287.239 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.339 local terms energy: -143.113530 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -401.794611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.794611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.226010 (E_RNA) where: Base-Base interactions energy: -265.395 where: short stacking energy: -124.240 Base-Backbone interact. energy: -0.553 local terms energy: -136.278282 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -553.243543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844845 (E_RNA) where: Base-Base interactions energy: -376.360 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.044 local terms energy: -183.441032 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 6.601 (S_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: 126 Temperature: 0.950000 Total energy: -542.594278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.574451 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -180.564 Base-Backbone interact. energy: -1.075 local terms energy: -171.972779 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -548.024043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.024043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.035738 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.166 local terms energy: -181.822373 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -521.529065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.529065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.944004 (E_RNA) where: Base-Base interactions energy: -347.549 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.040 local terms energy: -177.355272 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -54.013 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -506.791860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.791860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.224951 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.067 local terms energy: -166.978677 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -491.501699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.501699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.644581 (E_RNA) where: Base-Base interactions energy: -345.569 where: short stacking energy: -169.246 Base-Backbone interact. energy: -1.727 local terms energy: -157.348705 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 13.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -448.534551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.534551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.867674 (E_RNA) where: Base-Base interactions energy: -298.103 where: short stacking energy: -136.261 Base-Backbone interact. energy: -0.199 local terms energy: -150.564959 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -412.014816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.014816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.371384 (E_RNA) where: Base-Base interactions energy: -281.597 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.408 local terms energy: -130.365605 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -390.465232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.465232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.139970 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -84.253 Base-Backbone interact. energy: 2.245 local terms energy: -131.827420 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -389.929629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.929629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.587662 (E_RNA) where: Base-Base interactions energy: -246.295 where: short stacking energy: -116.723 Base-Backbone interact. energy: -0.077 local terms energy: -146.214686 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -547.190476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.190476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.195892 (E_RNA) where: Base-Base interactions energy: -366.925 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.269 local terms energy: -187.001721 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -558.483663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793210 (E_RNA) where: Base-Base interactions energy: -382.213 where: short stacking energy: -178.782 Base-Backbone interact. energy: -0.930 local terms energy: -175.650097 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -521.203581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.203581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.010758 (E_RNA) where: Base-Base interactions energy: -361.152 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.075 local terms energy: -166.783816 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -534.586761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.586761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620360 (E_RNA) where: Base-Base interactions energy: -358.764 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.004 local terms energy: -179.851906 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -501.895347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.712780 (E_RNA) where: Base-Base interactions energy: -341.653 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.145 local terms energy: -163.914214 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -471.714332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.714332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.482774 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.128 local terms energy: -165.769585 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -438.416563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.416563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.961728 (E_RNA) where: Base-Base interactions energy: -294.365 where: short stacking energy: -135.105 Base-Backbone interact. energy: -0.864 local terms energy: -144.732153 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -437.280165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.280165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.799028 (E_RNA) where: Base-Base interactions energy: -295.427 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.217 local terms energy: -142.154700 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -405.778090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.778090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.072322 (E_RNA) where: Base-Base interactions energy: -266.223 where: short stacking energy: -116.837 Base-Backbone interact. energy: 0.878 local terms energy: -140.727370 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -396.765330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.765330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.119844 (E_RNA) where: Base-Base interactions energy: -276.651 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.506 local terms energy: -119.963080 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -561.542127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384367 (E_RNA) where: Base-Base interactions energy: -377.519 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.005 local terms energy: -184.860516 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -550.436573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.436573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459037 (E_RNA) where: Base-Base interactions energy: -379.505 where: short stacking energy: -182.720 Base-Backbone interact. energy: -0.241 local terms energy: -180.712988 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -535.913328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.913328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.332775 (E_RNA) where: Base-Base interactions energy: -360.772 where: short stacking energy: -179.391 Base-Backbone interact. energy: -0.718 local terms energy: -179.842118 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -56.403 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -503.533681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.234873 (E_RNA) where: Base-Base interactions energy: -336.904 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.211 local terms energy: -174.120684 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -492.150038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.150038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.732697 (E_RNA) where: Base-Base interactions energy: -335.302 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.218 local terms energy: -160.212813 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -486.013538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.013538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.354427 (E_RNA) where: Base-Base interactions energy: -325.773 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.129 local terms energy: -167.451907 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -418.891466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.891466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.969193 (E_RNA) where: Base-Base interactions energy: -266.776 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.060 local terms energy: -152.133259 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -410.968336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.968336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.836272 (E_RNA) where: Base-Base interactions energy: -268.642 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.484 local terms energy: -142.709959 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -375.895590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.895590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.851864 (E_RNA) where: Base-Base interactions energy: -251.952 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.094 local terms energy: -125.805803 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -392.565330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.565330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.529269 (E_RNA) where: Base-Base interactions energy: -264.035 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.379 local terms energy: -129.115111 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.964 (S_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: 129 Temperature: 0.900000 Total energy: -551.505438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.505438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.968464 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -174.790 Base-Backbone interact. energy: -1.834 local terms energy: -176.183709 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -539.598962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.598962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413016 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.085 local terms energy: -187.657784 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -532.503553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.503553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.819171 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -177.681 Base-Backbone interact. energy: -1.477 local terms energy: -173.754749 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -509.345524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.998940 (E_RNA) where: Base-Base interactions energy: -352.052 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.090 local terms energy: -161.856901 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -486.797821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.797821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.313036 (E_RNA) where: Base-Base interactions energy: -339.276 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.340 local terms energy: -157.696517 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 10.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -514.132572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.507271 (E_RNA) where: Base-Base interactions energy: -349.420 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.246 local terms energy: -170.841559 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -439.410583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.410583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.703381 (E_RNA) where: Base-Base interactions energy: -291.787 where: short stacking energy: -132.841 Base-Backbone interact. energy: -1.734 local terms energy: -146.182941 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -441.266810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.266810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.820024 (E_RNA) where: Base-Base interactions energy: -288.686 where: short stacking energy: -136.773 Base-Backbone interact. energy: -0.036 local terms energy: -153.097997 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -395.076983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.076983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.761794 (E_RNA) where: Base-Base interactions energy: -265.303 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.265 local terms energy: -130.194591 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -408.596784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.596784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.173594 (E_RNA) where: Base-Base interactions energy: -279.230 where: short stacking energy: -112.416 Base-Backbone interact. energy: -0.364 local terms energy: -129.579916 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -548.693988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.693988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.613784 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.166 local terms energy: -174.616571 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -534.475739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.475739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.018281 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.680 local terms energy: -179.035522 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -512.807429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501574 (E_RNA) where: Base-Base interactions energy: -340.141 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.065 local terms energy: -177.296031 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -517.756619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.756619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.542851 (E_RNA) where: Base-Base interactions energy: -345.519 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.025 local terms energy: -176.998435 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -494.719286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.719286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.286265 (E_RNA) where: Base-Base interactions energy: -334.618 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.374 local terms energy: -166.294485 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 6.567 (S_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: 130 Temperature: 1.150000 Total energy: -473.339700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.339700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.183606 (E_RNA) where: Base-Base interactions energy: -315.955 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.319 local terms energy: -166.910029 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 9.844 (S_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: 130 Temperature: 1.200000 Total energy: -459.348881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.348881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.973054 (E_RNA) where: Base-Base interactions energy: -288.316 where: short stacking energy: -131.505 Base-Backbone interact. energy: -0.009 local terms energy: -171.647924 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -422.620280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.620280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.366713 (E_RNA) where: Base-Base interactions energy: -296.531 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.393 local terms energy: -126.442477 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -432.264689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.264689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.001163 (E_RNA) where: Base-Base interactions energy: -283.225 where: short stacking energy: -127.944 Base-Backbone interact. energy: -0.340 local terms energy: -149.435619 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -372.024603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.024603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033034 (E_RNA) where: Base-Base interactions energy: -266.391 where: short stacking energy: -108.514 Base-Backbone interact. energy: 0.049 local terms energy: -111.690977 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -563.817151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762184 (E_RNA) where: Base-Base interactions energy: -380.464 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.232 local terms energy: -184.066254 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -538.207395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.207395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144594 (E_RNA) where: Base-Base interactions energy: -367.032 where: short stacking energy: -170.626 Base-Backbone interact. energy: 1.387 local terms energy: -180.499325 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -528.044994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.044994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.613681 (E_RNA) where: Base-Base interactions energy: -362.159 where: short stacking energy: -158.007 Base-Backbone interact. energy: -1.184 local terms energy: -169.270420 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -495.838605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.838605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.403676 (E_RNA) where: Base-Base interactions energy: -349.303 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.316 local terms energy: -150.784798 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -503.668621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.668621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.814822 (E_RNA) where: Base-Base interactions energy: -350.796 where: short stacking energy: -163.421 Base-Backbone interact. energy: 0.307 local terms energy: -156.326191 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -453.924486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.924486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.689394 (E_RNA) where: Base-Base interactions energy: -308.224 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.180 local terms energy: -146.285661 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.765 (S_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: 131 Temperature: 1.200000 Total energy: -455.526394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.526394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.186996 (E_RNA) where: Base-Base interactions energy: -312.896 where: short stacking energy: -135.181 Base-Backbone interact. energy: 0.007 local terms energy: -153.297179 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 10.661 (S_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: 131 Temperature: 1.250000 Total energy: -421.961320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.961320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.434597 (E_RNA) where: Base-Base interactions energy: -287.202 where: short stacking energy: -128.516 Base-Backbone interact. energy: -0.220 local terms energy: -135.012800 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -387.503744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.503744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.581986 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -106.433 Base-Backbone interact. energy: -0.896 local terms energy: -132.199063 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -380.801054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.801054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.835429 (E_RNA) where: Base-Base interactions energy: -247.030 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.537 local terms energy: -141.267885 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 8.034 (S_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: 132 Temperature: 0.900000 Total energy: -545.168833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.168833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.995177 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -180.825 Base-Backbone interact. energy: -0.525 local terms energy: -175.563781 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -544.443351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.443351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.661828 (E_RNA) where: Base-Base interactions energy: -369.301 where: short stacking energy: -179.369 Base-Backbone interact. energy: 0.726 local terms energy: -176.086692 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -517.449769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.449769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.534719 (E_RNA) where: Base-Base interactions energy: -355.047 where: short stacking energy: -162.507 Base-Backbone interact. energy: -1.635 local terms energy: -163.853237 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -497.134006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.134006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222670 (E_RNA) where: Base-Base interactions energy: -336.844 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.098 local terms energy: -164.280943 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -511.171253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.171253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.283091 (E_RNA) where: Base-Base interactions energy: -347.652 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.981 local terms energy: -166.649241 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -455.870423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.870423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.742268 (E_RNA) where: Base-Base interactions energy: -306.429 where: short stacking energy: -141.090 Base-Backbone interact. energy: 0.676 local terms energy: -150.989101 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -436.303872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.303872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.640512 (E_RNA) where: Base-Base interactions energy: -302.411 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.135 local terms energy: -140.093890 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -402.695387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.695387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.646895 (E_RNA) where: Base-Base interactions energy: -261.005 where: short stacking energy: -126.291 Base-Backbone interact. energy: -0.306 local terms energy: -144.335825 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -394.052439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.052439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.949550 (E_RNA) where: Base-Base interactions energy: -258.346 where: short stacking energy: -119.436 Base-Backbone interact. energy: 0.447 local terms energy: -138.051060 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 1.897 (S_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: -397.452606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.452606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.732822 (E_RNA) where: Base-Base interactions energy: -250.342 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.266 local terms energy: -148.125079 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 1.280 (S_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: 133 Temperature: 0.900000 Total energy: -552.955655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869590 (E_RNA) where: Base-Base interactions energy: -375.717 where: short stacking energy: -175.666 Base-Backbone interact. energy: -1.586 local terms energy: -182.566685 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -539.575873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.575873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479837 (E_RNA) where: Base-Base interactions energy: -362.983 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.384 local terms energy: -179.112917 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -534.786782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.786782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.580053 (E_RNA) where: Base-Base interactions energy: -359.007 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.657 local terms energy: -175.915969 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -55.682 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -514.877697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.877697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.382845 (E_RNA) where: Base-Base interactions energy: -346.237 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.537 local terms energy: -172.608730 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -477.957594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.957594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.929137 (E_RNA) where: Base-Base interactions energy: -330.349 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.526 local terms energy: -152.053845 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 4.972 (S_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: 133 Temperature: 1.150000 Total energy: -460.645356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.645356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.964775 (E_RNA) where: Base-Base interactions energy: -305.147 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.385 local terms energy: -155.432426 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -437.163132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.163132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.758948 (E_RNA) where: Base-Base interactions energy: -297.097 where: short stacking energy: -140.630 Base-Backbone interact. energy: 1.538 local terms energy: -147.199663 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -396.415321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.415321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.524100 (E_RNA) where: Base-Base interactions energy: -269.439 where: short stacking energy: -111.956 Base-Backbone interact. energy: -1.160 local terms energy: -129.925098 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -397.206427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.206427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.074535 (E_RNA) where: Base-Base interactions energy: -256.655 where: short stacking energy: -107.397 Base-Backbone interact. energy: -0.030 local terms energy: -144.389285 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -387.229671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.229671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.200740 (E_RNA) where: Base-Base interactions energy: -264.806 where: short stacking energy: -121.835 Base-Backbone interact. energy: 0.259 local terms energy: -124.653098 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -551.602976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.602976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.281065 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.370 local terms energy: -181.397846 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -534.297115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.015845 (E_RNA) where: Base-Base interactions energy: -367.480 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.386 local terms energy: -173.149943 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -522.335001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.335001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.191873 (E_RNA) where: Base-Base interactions energy: -347.531 where: short stacking energy: -168.409 Base-Backbone interact. energy: -1.323 local terms energy: -177.337539 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -522.605200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.605200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.977240 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -159.578 Base-Backbone interact. energy: -1.882 local terms energy: -165.750202 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -489.680351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.680351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.552996 (E_RNA) where: Base-Base interactions energy: -347.234 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.148 local terms energy: -147.171154 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 4.873 (S_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: 134 Temperature: 1.150000 Total energy: -456.439444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.439444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.712936 (E_RNA) where: Base-Base interactions energy: -301.254 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.037 local terms energy: -155.422162 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -416.865156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.865156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.585611 (E_RNA) where: Base-Base interactions energy: -272.869 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.719 local terms energy: -148.997753 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -429.743457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.743457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.414900 (E_RNA) where: Base-Base interactions energy: -278.545 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.257 local terms energy: -156.612577 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 5.671 (S_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: -407.074888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.074888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.246647 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.149 local terms energy: -145.161884 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -349.665610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.665610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.073375 (E_RNA) where: Base-Base interactions energy: -240.547 where: short stacking energy: -99.135 Base-Backbone interact. energy: 0.553 local terms energy: -112.078901 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -557.252727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.452865 (E_RNA) where: Base-Base interactions energy: -378.364 where: short stacking energy: -179.781 Base-Backbone interact. energy: -0.683 local terms energy: -181.406203 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -546.484860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.484860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.626568 (E_RNA) where: Base-Base interactions energy: -374.469 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.500 local terms energy: -175.657858 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -532.099889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.099889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.683826 (E_RNA) where: Base-Base interactions energy: -368.585 where: short stacking energy: -183.182 Base-Backbone interact. energy: -0.093 local terms energy: -171.006318 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -510.339589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.655078 (E_RNA) where: Base-Base interactions energy: -354.176 where: short stacking energy: -159.180 Base-Backbone interact. energy: -1.121 local terms energy: -155.358099 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -460.517258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.517258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.274743 (E_RNA) where: Base-Base interactions energy: -301.784 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.207 local terms energy: -164.283627 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -470.372452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.372452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.041943 (E_RNA) where: Base-Base interactions energy: -314.906 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.158 local terms energy: -155.978700 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -419.750782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.750782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.135530 (E_RNA) where: Base-Base interactions energy: -278.064 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.314 local terms energy: -145.757842 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -405.929970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.929970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.926121 (E_RNA) where: Base-Base interactions energy: -290.450 where: short stacking energy: -127.591 Base-Backbone interact. energy: 1.898 local terms energy: -124.374571 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -392.620660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.620660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.424670 (E_RNA) where: Base-Base interactions energy: -264.411 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.078 local terms energy: -129.936247 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -387.279161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.279161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.679810 (E_RNA) where: Base-Base interactions energy: -255.852 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.180 local terms energy: -131.647770 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -550.277985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.277985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.231966 (E_RNA) where: Base-Base interactions energy: -366.792 where: short stacking energy: -170.290 Base-Backbone interact. energy: -1.053 local terms energy: -186.386809 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. 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: -559.965374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.965374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221408 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.252 local terms energy: -189.799298 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -530.659066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.659066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.497534 (E_RNA) where: Base-Base interactions energy: -360.110 where: short stacking energy: -185.934 Base-Backbone interact. energy: -0.695 local terms energy: -174.692389 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -543.192240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.192240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.449435 (E_RNA) where: Base-Base interactions energy: -361.596 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.196 local terms energy: -181.657461 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -490.933538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.933538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.507341 (E_RNA) where: Base-Base interactions energy: -338.022 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.159 local terms energy: -158.325755 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -464.192193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.192193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.139071 (E_RNA) where: Base-Base interactions energy: -313.689 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.413 local terms energy: -151.037432 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.947 (S_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: 136 Temperature: 1.200000 Total energy: -465.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.846046 (E_RNA) where: Base-Base interactions energy: -316.737 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.198 local terms energy: -155.911481 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -461.196233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.196233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.873781 (E_RNA) where: Base-Base interactions energy: -307.866 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.360 local terms energy: -158.647905 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -395.183222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.183222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.305716 (E_RNA) where: Base-Base interactions energy: -271.591 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.278 local terms energy: -125.436581 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -394.016913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.016913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.848862 (E_RNA) where: Base-Base interactions energy: -263.444 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.102 local terms energy: -131.302667 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -561.256792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.256792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335006 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.370 local terms energy: -184.505107 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -539.836702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.836702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.184369 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -176.247 Base-Backbone interact. energy: 0.235 local terms energy: -177.804236 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 10.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -523.876484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.876484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.650236 (E_RNA) where: Base-Base interactions energy: -354.219 where: short stacking energy: -171.276 Base-Backbone interact. energy: 0.535 local terms energy: -174.966194 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -534.049362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.550147 (E_RNA) where: Base-Base interactions energy: -360.392 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.376 local terms energy: -173.782170 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -480.434301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.434301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.317730 (E_RNA) where: Base-Base interactions energy: -328.705 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.109 local terms energy: -155.503053 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 3.883 (S_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: 137 Temperature: 1.150000 Total energy: -460.818283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.818283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.760428 (E_RNA) where: Base-Base interactions energy: -315.601 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.244 local terms energy: -152.915333 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -453.028626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.028626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.479307 (E_RNA) where: Base-Base interactions energy: -300.542 where: short stacking energy: -137.553 Base-Backbone interact. energy: 1.065 local terms energy: -154.001737 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -416.726201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.726201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.544849 (E_RNA) where: Base-Base interactions energy: -278.863 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.141 local terms energy: -138.540824 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -422.274270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.274270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.398771 (E_RNA) where: Base-Base interactions energy: -298.946 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.418 local terms energy: -126.034137 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -364.424055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.424055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.615064 (E_RNA) where: Base-Base interactions energy: -247.716 where: short stacking energy: -107.960 Base-Backbone interact. energy: 0.319 local terms energy: -117.218804 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -553.380307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547222 (E_RNA) where: Base-Base interactions energy: -385.625 where: short stacking energy: -185.394 Base-Backbone interact. energy: -0.035 local terms energy: -170.887262 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -529.441146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.441146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.962412 (E_RNA) where: Base-Base interactions energy: -360.810 where: short stacking energy: -171.367 Base-Backbone interact. energy: -1.398 local terms energy: -176.754347 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. 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: -513.707012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.707012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.859752 (E_RNA) where: Base-Base interactions energy: -339.061 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.689 local terms energy: -177.109125 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -517.817490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.817490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.026964 (E_RNA) where: Base-Base interactions energy: -359.862 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.414 local terms energy: -157.750999 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -484.767942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.767942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.328874 (E_RNA) where: Base-Base interactions energy: -335.923 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.780 local terms energy: -157.625225 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 9.561 (S_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: -481.937760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.937760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279778 (E_RNA) where: Base-Base interactions energy: -320.400 where: short stacking energy: -142.561 Base-Backbone interact. energy: -1.800 local terms energy: -164.079820 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -411.417354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.417354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.814400 (E_RNA) where: Base-Base interactions energy: -275.055 where: short stacking energy: -137.776 Base-Backbone interact. energy: 1.870 local terms energy: -138.628614 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -455.356392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.356392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.491262 (E_RNA) where: Base-Base interactions energy: -318.096 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.156 local terms energy: -138.239235 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -433.061346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.061346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.475443 (E_RNA) where: Base-Base interactions energy: -282.302 where: short stacking energy: -131.030 Base-Backbone interact. energy: -1.046 local terms energy: -150.128213 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -381.816564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.816564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.454019 (E_RNA) where: Base-Base interactions energy: -259.986 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.509 local terms energy: -121.959410 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -537.863181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.863181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953596 (E_RNA) where: Base-Base interactions energy: -364.908 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.893 local terms energy: -176.152209 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -544.505047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.505047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064431 (E_RNA) where: Base-Base interactions energy: -365.480 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.389 local terms energy: -183.195420 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -538.065506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.065506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437441 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.181 local terms energy: -163.165599 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -536.319500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.319500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778799 (E_RNA) where: Base-Base interactions energy: -362.527 where: short stacking energy: -175.931 Base-Backbone interact. energy: -0.005 local terms energy: -175.247460 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -501.760672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.265876 (E_RNA) where: Base-Base interactions energy: -348.042 where: short stacking energy: -163.638 Base-Backbone interact. energy: -1.882 local terms energy: -160.341145 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -455.675884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.675884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.677362 (E_RNA) where: Base-Base interactions energy: -308.559 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.372 local terms energy: -151.746810 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 5.001 (S_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: 139 Temperature: 1.200000 Total energy: -407.026889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.026889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.942251 (E_RNA) where: Base-Base interactions energy: -288.761 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.248 local terms energy: -119.933927 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -422.754919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.754919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.129621 (E_RNA) where: Base-Base interactions energy: -301.440 where: short stacking energy: -129.094 Base-Backbone interact. energy: -0.069 local terms energy: -121.619821 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -400.016505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.016505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.125430 (E_RNA) where: Base-Base interactions energy: -266.441 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.766 local terms energy: -133.918741 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -385.314266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.314266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.599834 (E_RNA) where: Base-Base interactions energy: -254.860 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.698 local terms energy: -133.041567 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -550.032389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.032389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.497705 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.211 local terms energy: -189.823565 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -559.457878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382241 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -176.885 Base-Backbone interact. energy: -0.029 local terms energy: -182.242678 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -542.918172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.918172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.446633 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.152 local terms energy: -169.097200 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -532.938865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.938865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.735532 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.163 local terms energy: -167.433468 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 12.797 (S_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: 140 Temperature: 1.100000 Total energy: -482.956914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.956914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.270846 (E_RNA) where: Base-Base interactions energy: -329.943 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.518 local terms energy: -159.809810 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -461.613778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.613778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.474378 (E_RNA) where: Base-Base interactions energy: -312.613 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.746 local terms energy: -153.116002 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -434.235824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.235824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.783758 (E_RNA) where: Base-Base interactions energy: -284.270 where: short stacking energy: -130.708 Base-Backbone interact. energy: -0.619 local terms energy: -149.895216 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -405.693507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.693507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.280291 (E_RNA) where: Base-Base interactions energy: -286.812 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.101 local terms energy: -119.366876 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -414.159676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.159676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.601329 (E_RNA) where: Base-Base interactions energy: -282.925 where: short stacking energy: -122.304 Base-Backbone interact. energy: -0.356 local terms energy: -132.319713 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -388.770695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.770695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.495071 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -109.347 Base-Backbone interact. energy: -1.508 local terms energy: -127.546527 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -556.083069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.083069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.113493 (E_RNA) where: Base-Base interactions energy: -375.896 where: short stacking energy: -178.086 Base-Backbone interact. energy: -0.319 local terms energy: -186.899032 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -548.955334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.955334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.273715 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -162.747 Base-Backbone interact. energy: -1.725 local terms energy: -173.629406 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -531.128930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.128930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.418164 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -154.919 Base-Backbone interact. energy: 1.083 local terms energy: -171.723527 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -504.982623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.982623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.214852 (E_RNA) where: Base-Base interactions energy: -353.493 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.813 local terms energy: -158.908873 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -499.012493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.012493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.750986 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -161.281 Base-Backbone interact. energy: 0.160 local terms energy: -157.927451 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 8.738 (S_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: 141 Temperature: 1.150000 Total energy: -423.028109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.028109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.162755 (E_RNA) where: Base-Base interactions energy: -287.104 where: short stacking energy: -129.723 Base-Backbone interact. energy: 1.014 local terms energy: -138.073205 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -470.308023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.308023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982862 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.250 local terms energy: -141.473607 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -390.176339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.176339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.498680 (E_RNA) where: Base-Base interactions energy: -252.517 where: short stacking energy: -116.003 Base-Backbone interact. energy: -0.303 local terms energy: -138.677986 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 1.322 (S_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: 141 Temperature: 1.300000 Total energy: -426.248448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.248448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.591933 (E_RNA) where: Base-Base interactions energy: -296.108 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.136 local terms energy: -130.347811 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -354.487770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.487770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.563591 (E_RNA) where: Base-Base interactions energy: -226.404 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.107 local terms energy: -132.052751 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -554.973402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.973402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516131 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -170.318 Base-Backbone interact. energy: -1.196 local terms energy: -193.704006 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -548.170764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370240 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.771 local terms energy: -168.845868 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -537.310723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.782388 (E_RNA) where: Base-Base interactions energy: -360.823 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.015 local terms energy: -176.945071 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -513.972007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.972007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.464156 (E_RNA) where: Base-Base interactions energy: -355.108 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.055 local terms energy: -165.301355 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -491.428665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.515138 (E_RNA) where: Base-Base interactions energy: -351.334 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.219 local terms energy: -150.962541 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -418.882925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.882925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.977853 (E_RNA) where: Base-Base interactions energy: -282.140 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.128 local terms energy: -136.709244 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -466.752321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.752321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.629284 (E_RNA) where: Base-Base interactions energy: -320.163 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.608 local terms energy: -149.858485 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -404.424782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.424782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.656475 (E_RNA) where: Base-Base interactions energy: -273.040 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.111 local terms energy: -131.505242 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -393.122752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.122752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.933331 (E_RNA) where: Base-Base interactions energy: -270.119 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.306 local terms energy: -123.508602 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -356.190794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.190794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.738430 (E_RNA) where: Base-Base interactions energy: -222.227 where: short stacking energy: -102.436 Base-Backbone interact. energy: 0.474 local terms energy: -140.985395 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -550.843763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.843763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.517486 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -158.780 Base-Backbone interact. energy: -2.275 local terms energy: -182.082760 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -540.181430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.181430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.611586 (E_RNA) where: Base-Base interactions energy: -361.807 where: short stacking energy: -181.528 Base-Backbone interact. energy: -0.693 local terms energy: -178.112480 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -527.128927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.128927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870519 (E_RNA) where: Base-Base interactions energy: -346.718 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.091 local terms energy: -183.062206 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 2.742 (S_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: 143 Temperature: 1.050000 Total energy: -506.627462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.627462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.620294 (E_RNA) where: Base-Base interactions energy: -346.012 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.147 local terms energy: -167.461120 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -488.768965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.768965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.831265 (E_RNA) where: Base-Base interactions energy: -338.311 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.450 local terms energy: -159.070075 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -465.542196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.542196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.622990 (E_RNA) where: Base-Base interactions energy: -311.430 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.289 local terms energy: -161.903623 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -429.346275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.346275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.854201 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -118.527 Base-Backbone interact. energy: 1.475 local terms energy: -151.555117 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -388.984091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.984091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.007235 (E_RNA) where: Base-Base interactions energy: -259.161 where: short stacking energy: -130.200 Base-Backbone interact. energy: -0.026 local terms energy: -132.820750 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -398.460217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.460217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.310651 (E_RNA) where: Base-Base interactions energy: -270.203 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.244 local terms energy: -128.863600 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -375.232784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.232784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.211994 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -109.556 Base-Backbone interact. energy: -0.396 local terms energy: -134.188926 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 6.979 (S_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: 144 Temperature: 0.900000 Total energy: -543.532896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.013272 (E_RNA) where: Base-Base interactions energy: -366.584 where: short stacking energy: -175.250 Base-Backbone interact. energy: -1.879 local terms energy: -175.549873 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -535.756485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.756485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270158 (E_RNA) where: Base-Base interactions energy: -363.024 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.017 local terms energy: -177.229079 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. 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: -521.801180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.801180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.711305 (E_RNA) where: Base-Base interactions energy: -351.515 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.005 local terms energy: -174.191361 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 3.910 (S_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: 144 Temperature: 1.050000 Total energy: -522.432198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.432198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.790366 (E_RNA) where: Base-Base interactions energy: -347.928 where: short stacking energy: -153.742 Base-Backbone interact. energy: -1.346 local terms energy: -181.515983 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -493.064695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.064695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.737671 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.697 local terms energy: -170.512542 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -489.621628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.621628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.674411 (E_RNA) where: Base-Base interactions energy: -333.037 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.004 local terms energy: -160.633047 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -474.527829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.527829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.749520 (E_RNA) where: Base-Base interactions energy: -321.684 where: short stacking energy: -147.500 Base-Backbone interact. energy: -1.071 local terms energy: -153.994933 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -386.728906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.728906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.283929 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.122 local terms energy: -126.222557 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -426.544049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.544049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.641320 (E_RNA) where: Base-Base interactions energy: -292.927 where: short stacking energy: -129.495 Base-Backbone interact. energy: -0.564 local terms energy: -135.150344 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -370.327514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.327514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.424014 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.221 local terms energy: -121.125953 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -562.860602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273547 (E_RNA) where: Base-Base interactions energy: -377.310 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.308 local terms energy: -185.656146 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -544.102703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.102703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813728 (E_RNA) where: Base-Base interactions energy: -363.880 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.282 local terms energy: -183.652244 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -53.864 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -520.520334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.520334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.423973 (E_RNA) where: Base-Base interactions energy: -352.416 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.457 local terms energy: -170.550821 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 2.904 (S_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: -520.945050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.945050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.271078 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.008 local terms energy: -179.554964 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -472.603151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.780523 (E_RNA) where: Base-Base interactions energy: -327.990 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.149 local terms energy: -151.641475 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -486.124418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.124418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.817366 (E_RNA) where: Base-Base interactions energy: -324.114 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.166 local terms energy: -165.537611 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 3.693 (S_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: 145 Temperature: 1.200000 Total energy: -471.913467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.061663 (E_RNA) where: Base-Base interactions energy: -314.454 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.582 local terms energy: -160.025704 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -434.753921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.753921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.990762 (E_RNA) where: Base-Base interactions energy: -284.708 where: short stacking energy: -126.230 Base-Backbone interact. energy: -0.354 local terms energy: -152.929237 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -404.409909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.409909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.488333 (E_RNA) where: Base-Base interactions energy: -289.928 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.218 local terms energy: -117.341514 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -385.177284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.177284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.196475 (E_RNA) where: Base-Base interactions energy: -264.690 where: short stacking energy: -116.995 Base-Backbone interact. energy: -0.116 local terms energy: -124.390026 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -553.187527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.187527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.725286 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.991 local terms energy: -174.359484 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -534.897743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.164052 (E_RNA) where: Base-Base interactions energy: -364.105 where: short stacking energy: -158.746 Base-Backbone interact. energy: 1.139 local terms energy: -172.198132 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -531.933816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.933816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.235189 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.078 local terms energy: -174.379942 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -517.840018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.840018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.232762 (E_RNA) where: Base-Base interactions energy: -351.848 where: short stacking energy: -158.812 Base-Backbone interact. energy: -1.641 local terms energy: -167.743486 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -488.452748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.452748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372100 (E_RNA) where: Base-Base interactions energy: -334.057 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.661 local terms energy: -158.653980 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 4.919 (S_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: -468.021768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.021768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.812548 (E_RNA) where: Base-Base interactions energy: -316.947 where: short stacking energy: -143.576 Base-Backbone interact. energy: 0.945 local terms energy: -159.810397 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 7.791 (S_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: 146 Temperature: 1.200000 Total energy: -434.951698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.951698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.083794 (E_RNA) where: Base-Base interactions energy: -288.473 where: short stacking energy: -127.089 Base-Backbone interact. energy: 0.456 local terms energy: -149.066561 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -439.172915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.172915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.382263 (E_RNA) where: Base-Base interactions energy: -288.553 where: short stacking energy: -133.497 Base-Backbone interact. energy: -0.315 local terms energy: -154.514326 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -407.632247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.632247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.722252 (E_RNA) where: Base-Base interactions energy: -279.640 where: short stacking energy: -125.851 Base-Backbone interact. energy: -1.257 local terms energy: -128.825115 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -385.948774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.760583 (E_RNA) where: Base-Base interactions energy: -264.821 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.535 local terms energy: -122.405124 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -555.519683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.519683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551210 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -171.547 Base-Backbone interact. energy: -1.534 local terms energy: -181.928320 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -546.839390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.839390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.680019 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.005 local terms energy: -184.819569 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -556.106587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.106587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.328305 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.387 local terms energy: -183.269224 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -496.805086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.805086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.426687 (E_RNA) where: Base-Base interactions energy: -336.821 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.739 local terms energy: -163.866380 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -498.562240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.562240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.794773 (E_RNA) where: Base-Base interactions energy: -336.111 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.145 local terms energy: -166.538719 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -455.170034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.170034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.451713 (E_RNA) where: Base-Base interactions energy: -307.069 where: short stacking energy: -123.122 Base-Backbone interact. energy: 0.980 local terms energy: -151.361953 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -485.201775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.201775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.077853 (E_RNA) where: Base-Base interactions energy: -331.705 where: short stacking energy: -156.228 Base-Backbone interact. energy: 0.368 local terms energy: -162.740790 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -53.290 Dist. restrs. and SS energy: 8.876 (S_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: 147 Temperature: 1.250000 Total energy: -460.033629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.033629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.949668 (E_RNA) where: Base-Base interactions energy: -321.535 where: short stacking energy: -125.407 Base-Backbone interact. energy: 1.467 local terms energy: -145.881475 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 5.916 (S_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: 147 Temperature: 1.300000 Total energy: -402.290232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.290232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.965241 (E_RNA) where: Base-Base interactions energy: -258.342 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.299 local terms energy: -148.324835 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -376.093387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.093387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.207252 (E_RNA) where: Base-Base interactions energy: -260.073 where: short stacking energy: -112.765 Base-Backbone interact. energy: -0.029 local terms energy: -117.104930 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -548.640243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.221872 (E_RNA) where: Base-Base interactions energy: -368.871 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.591 local terms energy: -186.759860 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -539.861289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.861289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846774 (E_RNA) where: Base-Base interactions energy: -367.081 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.456 local terms energy: -176.310028 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 3.985 (S_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: 148 Temperature: 1.000000 Total energy: -530.489699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.489699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.485322 (E_RNA) where: Base-Base interactions energy: -352.701 where: short stacking energy: -161.058 Base-Backbone interact. energy: 0.238 local terms energy: -183.022118 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -57.681 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -527.426639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.426639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.067930 (E_RNA) where: Base-Base interactions energy: -368.168 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.009 local terms energy: -159.891468 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -506.437699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.437699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.725572 (E_RNA) where: Base-Base interactions energy: -341.259 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.392 local terms energy: -169.074178 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -490.372036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.372036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.716319 (E_RNA) where: Base-Base interactions energy: -320.584 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.141 local terms energy: -170.991106 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -491.281884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.281884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.623345 (E_RNA) where: Base-Base interactions energy: -330.441 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.675 local terms energy: -163.506843 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -413.446469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.446469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.726733 (E_RNA) where: Base-Base interactions energy: -266.889 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.246 local terms energy: -150.591483 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -435.772886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.772886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.388839 (E_RNA) where: Base-Base interactions energy: -301.895 where: short stacking energy: -134.702 Base-Backbone interact. energy: -1.199 local terms energy: -143.294751 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -380.896050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.896050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.191114 (E_RNA) where: Base-Base interactions energy: -250.458 where: short stacking energy: -119.142 Base-Backbone interact. energy: 8.360 local terms energy: -139.093576 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -556.947376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.947376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.647015 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -176.495 Base-Backbone interact. energy: -0.245 local terms energy: -184.395348 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -55.986 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -537.045415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.045415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.505783 (E_RNA) where: Base-Base interactions energy: -371.611 where: short stacking energy: -181.657 Base-Backbone interact. energy: -0.913 local terms energy: -167.981519 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -540.572483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.572483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.621746 (E_RNA) where: Base-Base interactions energy: -364.868 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.446 local terms energy: -179.308146 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -517.981773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.981773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386589 (E_RNA) where: Base-Base interactions energy: -342.468 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.576 local terms energy: -175.342785 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -506.692457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.692457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.692028 (E_RNA) where: Base-Base interactions energy: -352.452 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.360 local terms energy: -157.879461 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 4.000 (S_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: 149 Temperature: 1.150000 Total energy: -467.296485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.296485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.579732 (E_RNA) where: Base-Base interactions energy: -315.008 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.566 local terms energy: -152.006480 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -452.739510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.739510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.327921 (E_RNA) where: Base-Base interactions energy: -302.535 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.876 local terms energy: -149.916320 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -420.080935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.080935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.285365 (E_RNA) where: Base-Base interactions energy: -286.535 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.322 local terms energy: -138.428620 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -441.735437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.735437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.219096 (E_RNA) where: Base-Base interactions energy: -317.072 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.126 local terms energy: -134.021159 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -354.288002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.288002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.108960 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -84.035 Base-Backbone interact. energy: 0.442 local terms energy: -125.711814 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -560.096460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.096460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.241863 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -181.401 Base-Backbone interact. energy: -0.263 local terms energy: -180.109262 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -57.788 Dist. restrs. and SS energy: 12.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -552.158440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.158440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.289664 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.078 local terms energy: -178.181126 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -505.544693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.544693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.129614 (E_RNA) where: Base-Base interactions energy: -334.815 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.163 local terms energy: -173.151107 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -516.739867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.739867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.153891 (E_RNA) where: Base-Base interactions energy: -347.654 where: short stacking energy: -174.021 Base-Backbone interact. energy: -0.217 local terms energy: -169.282937 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -506.561474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.561474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.385239 (E_RNA) where: Base-Base interactions energy: -344.754 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.034 local terms energy: -162.596596 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -498.352861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.352861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.042509 (E_RNA) where: Base-Base interactions energy: -345.010 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.053 local terms energy: -153.980075 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -504.587042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.587042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.005078 (E_RNA) where: Base-Base interactions energy: -337.955 where: short stacking energy: -160.352 Base-Backbone interact. energy: 0.479 local terms energy: -167.529251 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -466.910593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.910593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.328963 (E_RNA) where: Base-Base interactions energy: -342.077 where: short stacking energy: -135.705 Base-Backbone interact. energy: 2.006 local terms energy: -131.258351 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -416.796132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.796132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.089704 (E_RNA) where: Base-Base interactions energy: -271.548 where: short stacking energy: -116.249 Base-Backbone interact. energy: -0.906 local terms energy: -144.635690 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -373.185983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.185983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.544430 (E_RNA) where: Base-Base interactions energy: -245.679 where: short stacking energy: -112.003 Base-Backbone interact. energy: -0.298 local terms energy: -129.567164 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -552.868833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.665635 (E_RNA) where: Base-Base interactions energy: -385.312 where: short stacking energy: -172.094 Base-Backbone interact. energy: 0.970 local terms energy: -184.323564 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 15.797 (S_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: 151 Temperature: 0.950000 Total energy: -545.852221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.070830 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.774 local terms energy: -177.218078 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -507.399915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.399915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.107611 (E_RNA) where: Base-Base interactions energy: -335.537 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.401 local terms energy: -176.169647 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 4.708 (S_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: 151 Temperature: 1.050000 Total energy: -516.476958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.476958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.600661 (E_RNA) where: Base-Base interactions energy: -346.683 where: short stacking energy: -166.949 Base-Backbone interact. energy: 0.075 local terms energy: -170.992700 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -526.138619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.138619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.472066 (E_RNA) where: Base-Base interactions energy: -378.034 where: short stacking energy: -175.607 Base-Backbone interact. energy: 2.825 local terms energy: -151.263854 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -503.043740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.043740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.068689 (E_RNA) where: Base-Base interactions energy: -349.153 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.184 local terms energy: -154.730735 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -470.211560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.211560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.772115 (E_RNA) where: Base-Base interactions energy: -316.913 where: short stacking energy: -144.863 Base-Backbone interact. energy: 1.509 local terms energy: -159.368552 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -421.432825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.432825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.443270 (E_RNA) where: Base-Base interactions energy: -282.879 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.544 local terms energy: -140.020072 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -408.506018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.506018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.158479 (E_RNA) where: Base-Base interactions energy: -273.829 where: short stacking energy: -122.188 Base-Backbone interact. energy: -0.692 local terms energy: -136.637071 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -373.176026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.176026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.982501 (E_RNA) where: Base-Base interactions energy: -252.365 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.306 local terms energy: -124.311595 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -548.400516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.400516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705947 (E_RNA) where: Base-Base interactions energy: -381.210 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.082 local terms energy: -181.414422 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 14.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -543.437409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.437409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.536081 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.595 local terms energy: -169.200282 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -538.824854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.824854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.735707 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.344 local terms energy: -180.880453 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -505.247641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.247641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.337949 (E_RNA) where: Base-Base interactions energy: -336.883 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.460 local terms energy: -171.994631 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -520.575624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.575624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.419773 (E_RNA) where: Base-Base interactions energy: -349.922 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.100 local terms energy: -171.397839 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -477.830540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.463494 (E_RNA) where: Base-Base interactions energy: -329.614 where: short stacking energy: -142.808 Base-Backbone interact. energy: -0.993 local terms energy: -147.856515 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -473.499897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.499897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.279262 (E_RNA) where: Base-Base interactions energy: -311.984 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.398 local terms energy: -162.897362 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 1.779 (S_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: 152 Temperature: 1.250000 Total energy: -456.263476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.263476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.515804 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.152 local terms energy: -151.257291 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -391.489150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.489150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.612493 (E_RNA) where: Base-Base interactions energy: -263.615 where: short stacking energy: -121.049 Base-Backbone interact. energy: -0.303 local terms energy: -134.694364 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -419.398017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.398017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.495038 (E_RNA) where: Base-Base interactions energy: -287.183 where: short stacking energy: -126.248 Base-Backbone interact. energy: -0.910 local terms energy: -135.402189 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -559.694321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.852975 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -190.629 Base-Backbone interact. energy: -0.037 local terms energy: -180.246846 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -54.411 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -547.831750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789646 (E_RNA) where: Base-Base interactions energy: -377.447 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.026 local terms energy: -171.316716 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 0.958 (S_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: 153 Temperature: 1.000000 Total energy: -544.794313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996445 (E_RNA) where: Base-Base interactions energy: -372.588 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.421 local terms energy: -175.987615 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -512.292171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.292171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.428509 (E_RNA) where: Base-Base interactions energy: -354.004 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.008 local terms energy: -160.417282 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -491.012909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.012909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.219955 (E_RNA) where: Base-Base interactions energy: -335.584 where: short stacking energy: -165.278 Base-Backbone interact. energy: 0.184 local terms energy: -159.819449 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -486.503129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.503129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.056870 (E_RNA) where: Base-Base interactions energy: -323.867 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.533 local terms energy: -163.656468 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -469.448985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.448985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.797218 (E_RNA) where: Base-Base interactions energy: -320.116 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.240 local terms energy: -149.440555 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -440.408953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.408953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.671142 (E_RNA) where: Base-Base interactions energy: -304.188 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.141 local terms energy: -139.342187 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -374.396943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.396943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.442445 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -99.171 Base-Backbone interact. energy: 0.286 local terms energy: -138.950614 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -415.834238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.834238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.020620 (E_RNA) where: Base-Base interactions energy: -287.450 where: short stacking energy: -128.948 Base-Backbone interact. energy: 0.867 local terms energy: -130.437704 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -550.927048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684011 (E_RNA) where: Base-Base interactions energy: -375.134 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.021 local terms energy: -188.528415 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -56.044 Dist. restrs. and SS energy: 12.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -550.285501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.285501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830756 (E_RNA) where: Base-Base interactions energy: -364.121 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.059 local terms energy: -186.650901 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -538.405992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143620 (E_RNA) where: Base-Base interactions energy: -365.840 where: short stacking energy: -183.030 Base-Backbone interact. energy: -0.928 local terms energy: -175.376142 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -524.425396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.425396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.553772 (E_RNA) where: Base-Base interactions energy: -349.038 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.205 local terms energy: -175.310318 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -482.663519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.663519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.874453 (E_RNA) where: Base-Base interactions energy: -321.811 where: short stacking energy: -146.731 Base-Backbone interact. energy: -1.575 local terms energy: -163.488221 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -477.925326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.925326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.216493 (E_RNA) where: Base-Base interactions energy: -327.742 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.429 local terms energy: -157.045615 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -484.366038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.366038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.276754 (E_RNA) where: Base-Base interactions energy: -340.751 where: short stacking energy: -165.333 Base-Backbone interact. energy: 0.566 local terms energy: -148.091199 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 3.911 (S_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: -455.923724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.923724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.903168 (E_RNA) where: Base-Base interactions energy: -306.441 where: short stacking energy: -136.739 Base-Backbone interact. energy: 1.013 local terms energy: -151.474568 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.979 (S_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: 154 Temperature: 1.300000 Total energy: -394.847176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.847176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.597659 (E_RNA) where: Base-Base interactions energy: -261.526 where: short stacking energy: -113.723 Base-Backbone interact. energy: -0.256 local terms energy: -133.815564 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -407.667573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.667573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.579935 (E_RNA) where: Base-Base interactions energy: -272.523 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.234 local terms energy: -135.822639 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -559.236256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.236256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.725472 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -184.074 Base-Backbone interact. energy: -0.880 local terms energy: -187.318617 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -551.415611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.415611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133684 (E_RNA) where: Base-Base interactions energy: -373.523 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.331 local terms energy: -178.279266 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -536.046990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.897814 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.530 local terms energy: -166.988903 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -530.038022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.038022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.173544 (E_RNA) where: Base-Base interactions energy: -364.909 where: short stacking energy: -170.793 Base-Backbone interact. energy: -1.356 local terms energy: -163.908290 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -475.189891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.189891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.960760 (E_RNA) where: Base-Base interactions energy: -324.685 where: short stacking energy: -158.679 Base-Backbone interact. energy: 0.276 local terms energy: -151.551740 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -472.247534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.247534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.060036 (E_RNA) where: Base-Base interactions energy: -320.137 where: short stacking energy: -141.658 Base-Backbone interact. energy: -0.767 local terms energy: -156.155588 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -441.505829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.505829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.061965 (E_RNA) where: Base-Base interactions energy: -296.295 where: short stacking energy: -127.288 Base-Backbone interact. energy: -0.396 local terms energy: -149.370724 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -442.631867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.631867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.242902 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.270 local terms energy: -138.140407 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 1.611 (S_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: 155 Temperature: 1.300000 Total energy: -397.846253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.846253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.510067 (E_RNA) where: Base-Base interactions energy: -271.873 where: short stacking energy: -116.370 Base-Backbone interact. energy: -1.648 local terms energy: -124.989912 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -394.501718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.501718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.242293 (E_RNA) where: Base-Base interactions energy: -270.803 where: short stacking energy: -124.922 Base-Backbone interact. energy: -0.406 local terms energy: -128.033164 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 4.741 (S_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: 156 Temperature: 0.900000 Total energy: -561.422358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.637497 (E_RNA) where: Base-Base interactions energy: -382.285 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.102 local terms energy: -180.251050 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -533.570333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.570333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.517795 (E_RNA) where: Base-Base interactions energy: -372.921 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.866 local terms energy: -169.730253 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -534.093857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480893 (E_RNA) where: Base-Base interactions energy: -364.735 where: short stacking energy: -176.635 Base-Backbone interact. energy: -1.169 local terms energy: -168.577433 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -513.716908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.716908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.982466 (E_RNA) where: Base-Base interactions energy: -342.129 where: short stacking energy: -161.074 Base-Backbone interact. energy: 0.219 local terms energy: -175.072141 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -513.396310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.396310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.667358 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.029 local terms energy: -163.023109 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -460.385235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.385235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.273494 (E_RNA) where: Base-Base interactions energy: -303.556 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.370 local terms energy: -157.347812 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -446.143845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.143845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.150922 (E_RNA) where: Base-Base interactions energy: -308.367 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.825 local terms energy: -138.959185 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -468.852386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.911721 (E_RNA) where: Base-Base interactions energy: -324.771 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.552 local terms energy: -146.589204 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -393.483135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.483135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.846562 (E_RNA) where: Base-Base interactions energy: -252.632 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.246 local terms energy: -140.968637 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -394.929660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.929660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.824744 (E_RNA) where: Base-Base interactions energy: -276.399 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.450 local terms energy: -118.975523 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -561.534063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.534063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.163927 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.647 local terms energy: -172.425998 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -532.874996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.935321 (E_RNA) where: Base-Base interactions energy: -356.210 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.676 local terms energy: -176.048903 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -548.038079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.038079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990847 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -180.440 Base-Backbone interact. energy: 1.085 local terms energy: -174.852437 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 11.953 (S_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: 157 Temperature: 1.050000 Total energy: -518.289728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.289728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.495661 (E_RNA) where: Base-Base interactions energy: -348.909 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.607 local terms energy: -171.979659 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -491.408393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.408393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.098024 (E_RNA) where: Base-Base interactions energy: -340.719 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.770 local terms energy: -154.609012 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -447.794072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.794072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.175046 (E_RNA) where: Base-Base interactions energy: -304.089 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.954 local terms energy: -143.131372 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -420.855907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.855907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.898994 (E_RNA) where: Base-Base interactions energy: -283.568 where: short stacking energy: -129.576 Base-Backbone interact. energy: 0.658 local terms energy: -138.988713 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -471.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.945138 (E_RNA) where: Base-Base interactions energy: -321.262 where: short stacking energy: -143.841 Base-Backbone interact. energy: 0.890 local terms energy: -153.573142 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -396.960132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.960132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.021442 (E_RNA) where: Base-Base interactions energy: -255.721 where: short stacking energy: -122.077 Base-Backbone interact. energy: -0.872 local terms energy: -140.428598 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -382.338522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.338522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.938461 (E_RNA) where: Base-Base interactions energy: -244.553 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.827 local terms energy: -137.558076 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -553.569999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.613183 (E_RNA) where: Base-Base interactions energy: -373.083 where: short stacking energy: -187.127 Base-Backbone interact. energy: -0.008 local terms energy: -180.522657 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -536.033249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375418 (E_RNA) where: Base-Base interactions energy: -361.844 where: short stacking energy: -162.943 Base-Backbone interact. energy: -2.068 local terms energy: -172.463900 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -534.925141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.177120 (E_RNA) where: Base-Base interactions energy: -361.497 where: short stacking energy: -158.728 Base-Backbone interact. energy: -1.158 local terms energy: -176.522633 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -510.638710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.638710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.795055 (E_RNA) where: Base-Base interactions energy: -356.468 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.785 local terms energy: -168.541684 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 15.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -477.247449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.247449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.286176 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.946 local terms energy: -153.627689 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -469.518515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.518515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.125746 (E_RNA) where: Base-Base interactions energy: -319.400 where: short stacking energy: -146.784 Base-Backbone interact. energy: 0.180 local terms energy: -150.905985 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -469.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.859646 (E_RNA) where: Base-Base interactions energy: -320.894 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.850 local terms energy: -151.115013 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -428.629219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.629219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.216350 (E_RNA) where: Base-Base interactions energy: -300.274 where: short stacking energy: -113.955 Base-Backbone interact. energy: 1.994 local terms energy: -131.936850 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -429.432608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.432608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.119721 (E_RNA) where: Base-Base interactions energy: -307.509 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.134 local terms energy: -123.476474 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -383.094437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.094437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.598735 (E_RNA) where: Base-Base interactions energy: -260.125 where: short stacking energy: -119.497 Base-Backbone interact. energy: 0.954 local terms energy: -124.427915 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -555.609171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.138320 (E_RNA) where: Base-Base interactions energy: -372.900 where: short stacking energy: -176.680 Base-Backbone interact. energy: -0.609 local terms energy: -182.629122 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -543.306824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.306824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.884194 (E_RNA) where: Base-Base interactions energy: -371.210 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.898 local terms energy: -178.775830 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -521.210373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.210373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.454044 (E_RNA) where: Base-Base interactions energy: -343.350 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.700 local terms energy: -178.403804 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -512.361949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.361949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016672 (E_RNA) where: Base-Base interactions energy: -350.008 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.252 local terms energy: -173.756608 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 11.655 (S_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: 159 Temperature: 1.100000 Total energy: -482.208702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.208702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.935271 (E_RNA) where: Base-Base interactions energy: -325.916 where: short stacking energy: -142.235 Base-Backbone interact. energy: -1.287 local terms energy: -159.731954 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 4.727 (S_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: 159 Temperature: 1.150000 Total energy: -476.964249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.964249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.322656 (E_RNA) where: Base-Base interactions energy: -325.846 where: short stacking energy: -146.694 Base-Backbone interact. energy: -1.256 local terms energy: -153.219984 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -468.098624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.098624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.538294 (E_RNA) where: Base-Base interactions energy: -317.590 where: short stacking energy: -142.385 Base-Backbone interact. energy: -0.145 local terms energy: -150.802790 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -423.260395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.260395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.012749 (E_RNA) where: Base-Base interactions energy: -290.686 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.316 local terms energy: -133.010789 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -410.369924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.369924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.754351 (E_RNA) where: Base-Base interactions energy: -271.446 where: short stacking energy: -125.616 Base-Backbone interact. energy: -0.082 local terms energy: -139.226230 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -387.616453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.616453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.037169 (E_RNA) where: Base-Base interactions energy: -251.382 where: short stacking energy: -113.341 Base-Backbone interact. energy: -2.502 local terms energy: -134.153357 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -558.159708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.415280 (E_RNA) where: Base-Base interactions energy: -375.139 where: short stacking energy: -175.867 Base-Backbone interact. energy: 0.898 local terms energy: -184.174436 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -540.963449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.055864 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.029 local terms energy: -181.095672 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -533.299192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.299192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.379017 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.387 local terms energy: -179.644784 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -525.709304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.709304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.221230 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.829 local terms energy: -166.074875 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -56.116 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -489.300420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.300420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.826810 (E_RNA) where: Base-Base interactions energy: -332.421 where: short stacking energy: -136.138 Base-Backbone interact. energy: -2.137 local terms energy: -159.268404 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -480.350296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.350296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.679984 (E_RNA) where: Base-Base interactions energy: -338.284 where: short stacking energy: -156.697 Base-Backbone interact. energy: 2.255 local terms energy: -147.651105 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -446.091143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.091143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.612002 (E_RNA) where: Base-Base interactions energy: -288.142 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.826 local terms energy: -157.643834 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -431.892135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.892135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.630209 (E_RNA) where: Base-Base interactions energy: -282.024 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.700 local terms energy: -151.905878 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -394.292165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.292165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.511507 (E_RNA) where: Base-Base interactions energy: -268.467 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.114 local terms energy: -125.930366 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -393.304711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.304711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.433409 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -125.103 Base-Backbone interact. energy: -0.031 local terms energy: -134.966663 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -561.563610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854385 (E_RNA) where: Base-Base interactions energy: -379.847 where: short stacking energy: -169.217 Base-Backbone interact. energy: -1.056 local terms energy: -180.951645 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -544.614309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.614309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740681 (E_RNA) where: Base-Base interactions energy: -372.941 where: short stacking energy: -161.212 Base-Backbone interact. energy: -1.005 local terms energy: -179.794302 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -510.302006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.302006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.979249 (E_RNA) where: Base-Base interactions energy: -346.385 where: short stacking energy: -162.136 Base-Backbone interact. energy: -1.007 local terms energy: -176.587924 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 13.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -519.027501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.951067 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -159.657 Base-Backbone interact. energy: -1.143 local terms energy: -167.790771 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -503.847477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.847477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.970801 (E_RNA) where: Base-Base interactions energy: -342.626 where: short stacking energy: -155.458 Base-Backbone interact. energy: -1.520 local terms energy: -162.824541 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -468.472448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.472448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.674870 (E_RNA) where: Base-Base interactions energy: -322.008 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.190 local terms energy: -146.477541 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -441.285951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.285951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.329233 (E_RNA) where: Base-Base interactions energy: -310.979 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.540 local terms energy: -133.810652 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -457.184197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.184197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.582750 (E_RNA) where: Base-Base interactions energy: -299.005 where: short stacking energy: -133.510 Base-Backbone interact. energy: -0.038 local terms energy: -158.540237 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -403.181468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.181468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.423684 (E_RNA) where: Base-Base interactions energy: -264.641 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.409 local terms energy: -141.373847 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -399.595834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.595834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.106521 (E_RNA) where: Base-Base interactions energy: -251.787 where: short stacking energy: -114.823 Base-Backbone interact. energy: -0.320 local terms energy: -147.999167 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -552.611826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.611826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018106 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -165.070 Base-Backbone interact. energy: -1.785 local terms energy: -168.866644 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -527.402152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.402152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826424 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.881 local terms energy: -169.214420 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -532.083466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.936153 (E_RNA) where: Base-Base interactions energy: -373.387 where: short stacking energy: -172.641 Base-Backbone interact. energy: -1.044 local terms energy: -165.505377 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 7.853 (S_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: 162 Temperature: 1.050000 Total energy: -519.421373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.231838 (E_RNA) where: Base-Base interactions energy: -356.076 where: short stacking energy: -170.635 Base-Backbone interact. energy: 0.084 local terms energy: -174.240158 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -501.745235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.745235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.391825 (E_RNA) where: Base-Base interactions energy: -345.050 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.085 local terms energy: -161.256047 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -456.784088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.784088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.181004 (E_RNA) where: Base-Base interactions energy: -314.214 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.268 local terms energy: -144.698611 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -445.312981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.312981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.650519 (E_RNA) where: Base-Base interactions energy: -301.397 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.660 local terms energy: -143.593851 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -412.328946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.328946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.003529 (E_RNA) where: Base-Base interactions energy: -272.690 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.591 local terms energy: -142.722310 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -435.122805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.122805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.921887 (E_RNA) where: Base-Base interactions energy: -301.191 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.131 local terms energy: -135.599776 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -391.762159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.762159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.054187 (E_RNA) where: Base-Base interactions energy: -260.830 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.038 local terms energy: -131.186297 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -555.862435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.789113 (E_RNA) where: Base-Base interactions energy: -379.699 where: short stacking energy: -170.011 Base-Backbone interact. energy: 0.088 local terms energy: -178.177518 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 1.927 (S_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: 163 Temperature: 0.950000 Total energy: -537.235057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.235057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.053746 (E_RNA) where: Base-Base interactions energy: -365.876 where: short stacking energy: -167.200 Base-Backbone interact. energy: 0.036 local terms energy: -177.213477 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -524.784313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.784313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.405389 (E_RNA) where: Base-Base interactions energy: -365.281 where: short stacking energy: -149.425 Base-Backbone interact. energy: 0.153 local terms energy: -166.278066 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -507.300938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.300938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.655457 (E_RNA) where: Base-Base interactions energy: -340.331 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.179 local terms energy: -171.145515 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -501.031777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.437889 (E_RNA) where: Base-Base interactions energy: -346.839 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.003 local terms energy: -163.596184 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -483.073150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.073150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.371469 (E_RNA) where: Base-Base interactions energy: -326.594 where: short stacking energy: -141.947 Base-Backbone interact. energy: -0.284 local terms energy: -158.492716 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -447.891445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.891445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.361543 (E_RNA) where: Base-Base interactions energy: -295.488 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.483 local terms energy: -152.389967 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -438.720435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.720435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.612256 (E_RNA) where: Base-Base interactions energy: -306.207 where: short stacking energy: -144.495 Base-Backbone interact. energy: -0.153 local terms energy: -133.251350 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -420.265995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.265995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.453398 (E_RNA) where: Base-Base interactions energy: -284.086 where: short stacking energy: -116.981 Base-Backbone interact. energy: 0.025 local terms energy: -138.393055 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -394.971326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.971326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.283175 (E_RNA) where: Base-Base interactions energy: -269.263 where: short stacking energy: -121.793 Base-Backbone interact. energy: 1.465 local terms energy: -127.484662 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -554.097071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.097071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.316422 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.690 local terms energy: -181.661641 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -561.678080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.966720 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -183.237 Base-Backbone interact. energy: -0.575 local terms energy: -182.986550 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -542.510166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.510166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.174196 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.162 local terms energy: -159.748926 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 3.664 (S_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: 164 Temperature: 1.050000 Total energy: -528.896650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.896650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.684762 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -161.641 Base-Backbone interact. energy: 0.260 local terms energy: -160.534110 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 4.788 (S_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: 164 Temperature: 1.100000 Total energy: -521.132820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.132820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129678 (E_RNA) where: Base-Base interactions energy: -350.263 where: short stacking energy: -150.852 Base-Backbone interact. energy: 0.365 local terms energy: -172.231314 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -454.296969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.296969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.922781 (E_RNA) where: Base-Base interactions energy: -322.520 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.788 local terms energy: -143.615474 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 12.626 (S_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: 164 Temperature: 1.200000 Total energy: -425.383924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.383924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.624757 (E_RNA) where: Base-Base interactions energy: -290.300 where: short stacking energy: -113.321 Base-Backbone interact. energy: 2.572 local terms energy: -137.896316 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -428.297288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.297288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.535990 (E_RNA) where: Base-Base interactions energy: -279.513 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.718 local terms energy: -148.304831 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -411.360387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.360387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.847855 (E_RNA) where: Base-Base interactions energy: -262.780 where: short stacking energy: -133.110 Base-Backbone interact. energy: 0.296 local terms energy: -149.363829 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -387.209722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.209722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.566515 (E_RNA) where: Base-Base interactions energy: -260.551 where: short stacking energy: -120.825 Base-Backbone interact. energy: 1.091 local terms energy: -128.105668 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -539.927548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.927548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823796 (E_RNA) where: Base-Base interactions energy: -367.860 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.007 local terms energy: -178.957064 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 6.896 (S_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: 165 Temperature: 0.950000 Total energy: -539.526413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.526413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.214508 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -175.292 Base-Backbone interact. energy: -0.608 local terms energy: -179.314529 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -517.915244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.915244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.163090 (E_RNA) where: Base-Base interactions energy: -350.116 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.422 local terms energy: -167.624903 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -516.557400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.557400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.850491 (E_RNA) where: Base-Base interactions energy: -346.568 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.358 local terms energy: -169.923613 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -494.917841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.917841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.797197 (E_RNA) where: Base-Base interactions energy: -334.137 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.093 local terms energy: -166.566766 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -491.102543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.102543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.982331 (E_RNA) where: Base-Base interactions energy: -332.659 where: short stacking energy: -153.726 Base-Backbone interact. energy: 0.813 local terms energy: -165.136322 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 5.880 (S_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: 165 Temperature: 1.200000 Total energy: -430.185838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.185838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.517603 (E_RNA) where: Base-Base interactions energy: -288.249 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.786 local terms energy: -141.482054 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -421.533854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.533854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.902608 (E_RNA) where: Base-Base interactions energy: -283.215 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.053 local terms energy: -139.634067 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -420.605147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.605147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.488974 (E_RNA) where: Base-Base interactions energy: -292.052 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.541 local terms energy: -128.895830 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -408.560136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.560136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.990845 (E_RNA) where: Base-Base interactions energy: -267.632 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.386 local terms energy: -142.972822 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -543.498972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.498972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739677 (E_RNA) where: Base-Base interactions energy: -371.337 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.248 local terms energy: -172.154271 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -523.723397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.723397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.760055 (E_RNA) where: Base-Base interactions energy: -353.166 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.192 local terms energy: -178.402176 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -533.121604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.121604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.070081 (E_RNA) where: Base-Base interactions energy: -357.023 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.030 local terms energy: -177.016914 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -517.670466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.670466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.083926 (E_RNA) where: Base-Base interactions energy: -353.667 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.095 local terms energy: -167.322000 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -508.619481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.619481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.981172 (E_RNA) where: Base-Base interactions energy: -343.656 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.902 local terms energy: -168.422703 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 4.362 (S_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: 166 Temperature: 1.150000 Total energy: -464.319431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.319431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.662065 (E_RNA) where: Base-Base interactions energy: -320.965 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.271 local terms energy: -152.425694 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -448.472518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.472518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.312491 (E_RNA) where: Base-Base interactions energy: -296.577 where: short stacking energy: -142.859 Base-Backbone interact. energy: 0.473 local terms energy: -153.208364 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -418.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.678490 (E_RNA) where: Base-Base interactions energy: -280.847 where: short stacking energy: -118.604 Base-Backbone interact. energy: 3.907 local terms energy: -141.738280 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -403.119838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.119838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.322811 (E_RNA) where: Base-Base interactions energy: -268.915 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.447 local terms energy: -137.960722 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 4.203 (S_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: 166 Temperature: 1.350000 Total energy: -409.116729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.116729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.929109 (E_RNA) where: Base-Base interactions energy: -284.930 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.500 local terms energy: -124.498805 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -559.936000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353395 (E_RNA) where: Base-Base interactions energy: -376.640 where: short stacking energy: -178.431 Base-Backbone interact. energy: -0.408 local terms energy: -183.305972 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -547.376081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539954 (E_RNA) where: Base-Base interactions energy: -374.780 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.493 local terms energy: -172.266792 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -525.007358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.007358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.353639 (E_RNA) where: Base-Base interactions energy: -365.371 where: short stacking energy: -178.895 Base-Backbone interact. energy: -0.021 local terms energy: -169.961247 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -522.380420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.380420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.257595 (E_RNA) where: Base-Base interactions energy: -355.837 where: short stacking energy: -180.131 Base-Backbone interact. energy: 1.761 local terms energy: -172.182403 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -489.621376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.621376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.921376 (E_RNA) where: Base-Base interactions energy: -338.224 where: short stacking energy: -136.840 Base-Backbone interact. energy: -1.453 local terms energy: -157.244746 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -455.988112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.988112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.386255 (E_RNA) where: Base-Base interactions energy: -319.898 where: short stacking energy: -130.814 Base-Backbone interact. energy: 2.156 local terms energy: -138.644532 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -483.626893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.626893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.164191 (E_RNA) where: Base-Base interactions energy: -329.104 where: short stacking energy: -152.771 Base-Backbone interact. energy: -1.070 local terms energy: -162.990333 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 9.537 (S_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: 167 Temperature: 1.250000 Total energy: -409.748037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.748037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.014788 (E_RNA) where: Base-Base interactions energy: -276.729 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.572 local terms energy: -139.713557 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -387.493018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.493018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.593969 (E_RNA) where: Base-Base interactions energy: -265.258 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.298 local terms energy: -127.038112 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -386.240759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.240759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.471027 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.622 local terms energy: -143.762048 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -551.222675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.222675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.518819 (E_RNA) where: Base-Base interactions energy: -369.127 where: short stacking energy: -176.740 Base-Backbone interact. energy: -0.300 local terms energy: -182.091890 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -54.382 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -545.707364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.544664 (E_RNA) where: Base-Base interactions energy: -371.165 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.311 local terms energy: -175.068516 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -535.199158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.199158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.881038 (E_RNA) where: Base-Base interactions energy: -354.182 where: short stacking energy: -173.872 Base-Backbone interact. energy: -1.388 local terms energy: -184.311665 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 4.682 (S_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: 168 Temperature: 1.050000 Total energy: -511.592634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.592634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.044491 (E_RNA) where: Base-Base interactions energy: -358.042 where: short stacking energy: -158.283 Base-Backbone interact. energy: -1.396 local terms energy: -160.606614 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -489.857742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.857742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.739731 (E_RNA) where: Base-Base interactions energy: -347.532 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.024 local terms energy: -149.184161 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -467.834554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.834554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.199245 (E_RNA) where: Base-Base interactions energy: -315.906 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.192 local terms energy: -152.100579 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -454.553841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.553841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.275434 (E_RNA) where: Base-Base interactions energy: -306.523 where: short stacking energy: -134.296 Base-Backbone interact. energy: 3.261 local terms energy: -160.013427 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 8.722 (S_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: 168 Temperature: 1.250000 Total energy: -456.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.455461 (E_RNA) where: Base-Base interactions energy: -315.042 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.146 local terms energy: -150.266755 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -418.114722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.114722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.617326 (E_RNA) where: Base-Base interactions energy: -281.660 where: short stacking energy: -121.321 Base-Backbone interact. energy: -0.153 local terms energy: -136.803548 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -393.124420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.124420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.370569 (E_RNA) where: Base-Base interactions energy: -282.603 where: short stacking energy: -130.897 Base-Backbone interact. energy: -1.222 local terms energy: -112.545985 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -558.171516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.417555 (E_RNA) where: Base-Base interactions energy: -364.072 where: short stacking energy: -183.156 Base-Backbone interact. energy: -1.261 local terms energy: -193.084760 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -556.057215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651789 (E_RNA) where: Base-Base interactions energy: -381.027 where: short stacking energy: -183.384 Base-Backbone interact. energy: -0.133 local terms energy: -175.491982 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -531.949512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.949512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.619864 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.411 local terms energy: -175.868264 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 4.670 (S_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: -508.061957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.061957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.144465 (E_RNA) where: Base-Base interactions energy: -352.291 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.004 local terms energy: -163.850352 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -504.096273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.096273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.087903 (E_RNA) where: Base-Base interactions energy: -346.692 where: short stacking energy: -163.136 Base-Backbone interact. energy: 1.480 local terms energy: -163.875548 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 4.992 (S_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: 169 Temperature: 1.150000 Total energy: -474.289141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.289141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.452083 (E_RNA) where: Base-Base interactions energy: -330.695 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.170 local terms energy: -147.587761 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -478.393013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.393013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.040458 (E_RNA) where: Base-Base interactions energy: -326.440 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.185 local terms energy: -156.415164 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -448.757513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.757513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.756832 (E_RNA) where: Base-Base interactions energy: -320.254 where: short stacking energy: -133.320 Base-Backbone interact. energy: 1.161 local terms energy: -138.663948 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -426.187092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.187092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.169006 (E_RNA) where: Base-Base interactions energy: -286.983 where: short stacking energy: -117.988 Base-Backbone interact. energy: 0.083 local terms energy: -140.268962 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. 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: -366.149996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.149996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.266333 (E_RNA) where: Base-Base interactions energy: -250.063 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.267 local terms energy: -120.936005 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -567.100336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.330111 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -181.471 Base-Backbone interact. energy: -0.251 local terms energy: -181.191321 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -562.473772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.669486 (E_RNA) where: Base-Base interactions energy: -370.805 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.868 local terms energy: -190.996551 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -530.617615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.617615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.207715 (E_RNA) where: Base-Base interactions energy: -353.767 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.456 local terms energy: -179.984618 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 3.590 (S_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: -517.748193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.748193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.609464 (E_RNA) where: Base-Base interactions energy: -352.025 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.345 local terms energy: -174.239234 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -487.355381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.530425 (E_RNA) where: Base-Base interactions energy: -337.281 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.123 local terms energy: -157.125968 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -461.032604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.032604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.103774 (E_RNA) where: Base-Base interactions energy: -322.801 where: short stacking energy: -136.205 Base-Backbone interact. energy: 0.392 local terms energy: -147.694719 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -416.896908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.896908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.276603 (E_RNA) where: Base-Base interactions energy: -274.659 where: short stacking energy: -120.261 Base-Backbone interact. energy: 0.024 local terms energy: -148.641132 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -466.922421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.922421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.059152 (E_RNA) where: Base-Base interactions energy: -318.062 where: short stacking energy: -158.355 Base-Backbone interact. energy: -1.349 local terms energy: -154.648402 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -421.172596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.172596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.736707 (E_RNA) where: Base-Base interactions energy: -283.177 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.998 local terms energy: -141.561736 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -400.021490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.021490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.129248 (E_RNA) where: Base-Base interactions energy: -269.944 where: short stacking energy: -113.836 Base-Backbone interact. energy: 1.077 local terms energy: -131.261923 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -568.096425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.195905 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -180.790 Base-Backbone interact. energy: -0.501 local terms energy: -186.305650 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -548.061167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.404699 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.179 local terms energy: -177.383739 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -524.171536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.171536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721826 (E_RNA) where: Base-Base interactions energy: -352.684 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.389 local terms energy: -174.648782 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 3.550 (S_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: -523.612181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.612181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.740785 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.074 local terms energy: -165.138505 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -490.836987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.836987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.147061 (E_RNA) where: Base-Base interactions energy: -338.630 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.123 local terms energy: -164.394278 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 12.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -471.877926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.877926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.518968 (E_RNA) where: Base-Base interactions energy: -319.297 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.189 local terms energy: -161.032924 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -431.660663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.660663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.019299 (E_RNA) where: Base-Base interactions energy: -308.500 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.171 local terms energy: -131.347657 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -422.960337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.960337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.565235 (E_RNA) where: Base-Base interactions energy: -278.977 where: short stacking energy: -125.522 Base-Backbone interact. energy: -1.000 local terms energy: -147.588081 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -436.547964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.547964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.774184 (E_RNA) where: Base-Base interactions energy: -299.867 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.257 local terms energy: -141.650815 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -402.234441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.234441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.758930 (E_RNA) where: Base-Base interactions energy: -271.737 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.234 local terms energy: -130.788231 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -562.448284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.631279 (E_RNA) where: Base-Base interactions energy: -384.647 where: short stacking energy: -177.677 Base-Backbone interact. energy: -0.083 local terms energy: -177.901740 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -554.310928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.310928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519058 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -182.053 Base-Backbone interact. energy: -0.117 local terms energy: -179.677774 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -541.808296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.808296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.733539 (E_RNA) where: Base-Base interactions energy: -366.895 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.366 local terms energy: -178.472678 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -528.125247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.984988 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.533 local terms energy: -173.519747 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -502.070739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.070739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236508 (E_RNA) where: Base-Base interactions energy: -348.798 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.647 local terms energy: -161.791826 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -505.787231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.787231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.259514 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.617 local terms energy: -150.384896 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -427.024551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.024551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.381765 (E_RNA) where: Base-Base interactions energy: -278.241 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.044 local terms energy: -149.097410 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -435.892876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.892876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.075606 (E_RNA) where: Base-Base interactions energy: -296.836 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.467 local terms energy: -143.772617 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -441.792684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.792684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.905836 (E_RNA) where: Base-Base interactions energy: -289.920 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.103 local terms energy: -151.882679 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -405.715714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.715714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.637724 (E_RNA) where: Base-Base interactions energy: -292.145 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.223 local terms energy: -121.269823 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -564.230970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.230970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.517039 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -177.637 Base-Backbone interact. energy: -0.012 local terms energy: -190.618460 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -556.069451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187222 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -185.831 Base-Backbone interact. energy: -0.004 local terms energy: -172.552914 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -526.224059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.224059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.071236 (E_RNA) where: Base-Base interactions energy: -353.700 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.676 local terms energy: -175.694677 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -504.781559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.781559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.738957 (E_RNA) where: Base-Base interactions energy: -351.310 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.982 local terms energy: -159.446629 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 6.957 (S_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: -507.790317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.790317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.977602 (E_RNA) where: Base-Base interactions energy: -345.334 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.043 local terms energy: -169.601579 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -475.335933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.335933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.015726 (E_RNA) where: Base-Base interactions energy: -314.985 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.329 local terms energy: -163.701228 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -434.562040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.562040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.733325 (E_RNA) where: Base-Base interactions energy: -297.636 where: short stacking energy: -139.805 Base-Backbone interact. energy: 2.212 local terms energy: -139.309311 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -409.728203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.728203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.394874 (E_RNA) where: Base-Base interactions energy: -262.075 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.504 local terms energy: -147.816436 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -399.364191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.364191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.768758 (E_RNA) where: Base-Base interactions energy: -265.732 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.618 local terms energy: -133.418761 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -415.251647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.251647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.931499 (E_RNA) where: Base-Base interactions energy: -287.637 where: short stacking energy: -128.576 Base-Backbone interact. energy: 1.444 local terms energy: -138.738581 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -558.956803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.956803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260716 (E_RNA) where: Base-Base interactions energy: -380.182 where: short stacking energy: -182.556 Base-Backbone interact. energy: -0.200 local terms energy: -178.878723 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -550.619054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.619054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.486363 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.839 local terms energy: -171.100829 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -535.851334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.851334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.530095 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.500 local terms energy: -185.842322 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -515.659220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.659220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.451319 (E_RNA) where: Base-Base interactions energy: -353.635 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.487 local terms energy: -169.329254 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 7.792 (S_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: -499.208112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.208112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.088358 (E_RNA) where: Base-Base interactions energy: -345.543 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.284 local terms energy: -162.261950 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -453.357061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.357061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.578060 (E_RNA) where: Base-Base interactions energy: -309.767 where: short stacking energy: -135.955 Base-Backbone interact. energy: -0.431 local terms energy: -148.380516 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -427.324954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.324954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.094355 (E_RNA) where: Base-Base interactions energy: -275.265 where: short stacking energy: -125.418 Base-Backbone interact. energy: -0.575 local terms energy: -153.254685 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -418.448817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.448817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.534973 (E_RNA) where: Base-Base interactions energy: -280.678 where: short stacking energy: -124.468 Base-Backbone interact. energy: 0.918 local terms energy: -144.775269 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -447.595106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.595106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.252674 (E_RNA) where: Base-Base interactions energy: -300.773 where: short stacking energy: -125.385 Base-Backbone interact. energy: -0.669 local terms energy: -153.811118 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -354.104601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.104601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.062026 (E_RNA) where: Base-Base interactions energy: -237.048 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.408 local terms energy: -120.605942 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -549.505933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.505933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.010025 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.683 local terms energy: -174.599855 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -551.322356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687935 (E_RNA) where: Base-Base interactions energy: -368.371 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.976 local terms energy: -182.341504 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -523.470231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.470231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.004786 (E_RNA) where: Base-Base interactions energy: -350.853 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.387 local terms energy: -175.764289 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -505.541737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.033129 (E_RNA) where: Base-Base interactions energy: -342.093 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.124 local terms energy: -170.815835 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -487.319301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.319301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.271077 (E_RNA) where: Base-Base interactions energy: -326.002 where: short stacking energy: -141.367 Base-Backbone interact. energy: 0.655 local terms energy: -171.923591 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -471.623351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.623351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.421147 (E_RNA) where: Base-Base interactions energy: -323.757 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.468 local terms energy: -154.195462 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -432.214846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.214846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.981789 (E_RNA) where: Base-Base interactions energy: -298.652 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.721 local terms energy: -139.608415 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -421.747127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.747127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.126560 (E_RNA) where: Base-Base interactions energy: -293.442 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.086 local terms energy: -137.598701 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -394.868009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.868009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.367741 (E_RNA) where: Base-Base interactions energy: -271.998 where: short stacking energy: -119.623 Base-Backbone interact. energy: -0.204 local terms energy: -131.165665 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -366.673847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.673847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.798046 (E_RNA) where: Base-Base interactions energy: -231.369 where: short stacking energy: -106.882 Base-Backbone interact. energy: 0.033 local terms energy: -138.461310 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -560.516742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.516742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617272 (E_RNA) where: Base-Base interactions energy: -375.726 where: short stacking energy: -179.669 Base-Backbone interact. energy: -1.491 local terms energy: -183.400376 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -539.052099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.052099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.241647 (E_RNA) where: Base-Base interactions energy: -374.529 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.756 local terms energy: -165.956417 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -531.790925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.790925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909566 (E_RNA) where: Base-Base interactions energy: -367.570 where: short stacking energy: -158.726 Base-Backbone interact. energy: -1.207 local terms energy: -168.132611 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -511.551211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.551211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449372 (E_RNA) where: Base-Base interactions energy: -347.016 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.173 local terms energy: -168.259905 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -493.799870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.799870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.052312 (E_RNA) where: Base-Base interactions energy: -338.459 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.954 local terms energy: -160.638607 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -491.937220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.937220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.802759 (E_RNA) where: Base-Base interactions energy: -340.978 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.023 local terms energy: -158.802251 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -427.924484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.924484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.509653 (E_RNA) where: Base-Base interactions energy: -294.809 where: short stacking energy: -122.180 Base-Backbone interact. energy: 0.073 local terms energy: -143.773408 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -447.294773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.294773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.136149 (E_RNA) where: Base-Base interactions energy: -320.041 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.095 local terms energy: -136.999956 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -407.894050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.894050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.711064 (E_RNA) where: Base-Base interactions energy: -285.443 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.107 local terms energy: -133.160688 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 10.817 (S_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: 176 Temperature: 1.350000 Total energy: -391.595471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.595471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.974820 (E_RNA) where: Base-Base interactions energy: -259.549 where: short stacking energy: -117.170 Base-Backbone interact. energy: -0.552 local terms energy: -131.874070 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -563.419438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.419438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.496201 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -184.394 Base-Backbone interact. energy: -0.849 local terms energy: -180.422122 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -550.702154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.149299 (E_RNA) where: Base-Base interactions energy: -367.611 where: short stacking energy: -172.076 Base-Backbone interact. energy: 0.267 local terms energy: -183.805093 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -510.432170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095767 (E_RNA) where: Base-Base interactions energy: -352.704 where: short stacking energy: -141.704 Base-Backbone interact. energy: -1.059 local terms energy: -163.332954 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -520.250879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.250879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.461601 (E_RNA) where: Base-Base interactions energy: -360.059 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.415 local terms energy: -168.987319 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -512.517627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.517627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.226058 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -142.898 Base-Backbone interact. energy: 0.040 local terms energy: -152.757323 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -501.935765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.110322 (E_RNA) where: Base-Base interactions energy: -344.393 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.022 local terms energy: -163.695610 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -477.667490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.667490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.021848 (E_RNA) where: Base-Base interactions energy: -330.396 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.605 local terms energy: -149.020661 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -406.137579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.137579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.177207 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -114.834 Base-Backbone interact. energy: 0.008 local terms energy: -147.214475 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -402.984725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.984725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.374727 (E_RNA) where: Base-Base interactions energy: -279.997 where: short stacking energy: -133.491 Base-Backbone interact. energy: 1.237 local terms energy: -132.614022 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -403.827573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.827573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.325541 (E_RNA) where: Base-Base interactions energy: -266.834 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.204 local terms energy: -137.287174 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -561.374525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.374525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861322 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -181.546 Base-Backbone interact. energy: -0.577 local terms energy: -180.305268 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -546.226374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.226374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.533699 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -167.877 Base-Backbone interact. energy: -1.257 local terms energy: -172.797369 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -524.088630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.088630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.121588 (E_RNA) where: Base-Base interactions energy: -361.585 where: short stacking energy: -168.954 Base-Backbone interact. energy: 1.640 local terms energy: -172.176455 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -493.685776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.685776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.132523 (E_RNA) where: Base-Base interactions energy: -332.264 where: short stacking energy: -150.091 Base-Backbone interact. energy: -1.358 local terms energy: -164.510619 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 4.447 (S_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: 178 Temperature: 1.100000 Total energy: -496.616713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.616713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.964323 (E_RNA) where: Base-Base interactions energy: -340.497 where: short stacking energy: -156.714 Base-Backbone interact. energy: 0.104 local terms energy: -161.571008 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -475.038374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.038374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.544760 (E_RNA) where: Base-Base interactions energy: -322.440 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.412 local terms energy: -156.692719 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -480.673459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.673459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.531605 (E_RNA) where: Base-Base interactions energy: -328.114 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.079 local terms energy: -156.337991 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 3.858 (S_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: 178 Temperature: 1.250000 Total energy: -404.679186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.679186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.294778 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -125.876 Base-Backbone interact. energy: -0.166 local terms energy: -138.344914 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -396.873173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.873173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.580703 (E_RNA) where: Base-Base interactions energy: -263.256 where: short stacking energy: -128.062 Base-Backbone interact. energy: -0.031 local terms energy: -140.294031 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 6.708 (S_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: 178 Temperature: 1.350000 Total energy: -393.253962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.253962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.036133 (E_RNA) where: Base-Base interactions energy: -252.525 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.363 local terms energy: -142.147994 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -559.389643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.389643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666122 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -177.228 Base-Backbone interact. energy: -0.409 local terms energy: -182.120123 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -544.794898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.644091 (E_RNA) where: Base-Base interactions energy: -373.057 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.929 local terms energy: -178.658566 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: 7.849 (S_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: 179 Temperature: 1.000000 Total energy: -542.611696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.611696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034647 (E_RNA) where: Base-Base interactions energy: -360.992 where: short stacking energy: -162.177 Base-Backbone interact. energy: 1.571 local terms energy: -183.613216 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -512.721147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.721147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.773224 (E_RNA) where: Base-Base interactions energy: -355.883 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.359 local terms energy: -159.531764 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -465.300190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.300190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.607201 (E_RNA) where: Base-Base interactions energy: -325.446 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.274 local terms energy: -147.887720 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -497.607526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.607526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144925 (E_RNA) where: Base-Base interactions energy: -348.096 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.335 local terms energy: -152.713917 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -451.249420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.249420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.480984 (E_RNA) where: Base-Base interactions energy: -314.529 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.581 local terms energy: -141.371631 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -415.528459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.528459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.074043 (E_RNA) where: Base-Base interactions energy: -275.599 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.250 local terms energy: -146.225270 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 6.546 (S_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: 179 Temperature: 1.300000 Total energy: -398.029286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.029286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.743445 (E_RNA) where: Base-Base interactions energy: -262.351 where: short stacking energy: -114.164 Base-Backbone interact. energy: 0.785 local terms energy: -139.177495 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -371.719558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.719558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.652149 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.379 local terms energy: -129.541084 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -559.188029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.188029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345855 (E_RNA) where: Base-Base interactions energy: -367.962 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.200 local terms energy: -191.184405 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -539.045518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.045518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.552986 (E_RNA) where: Base-Base interactions energy: -375.282 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.823 local terms energy: -170.448072 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -538.692619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.692619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.945504 (E_RNA) where: Base-Base interactions energy: -359.905 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.007 local terms energy: -179.033171 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -490.020110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.759621 (E_RNA) where: Base-Base interactions energy: -334.611 where: short stacking energy: -157.593 Base-Backbone interact. energy: 0.725 local terms energy: -160.873903 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 4.740 (S_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: 180 Temperature: 1.100000 Total energy: -477.938581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.938581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.846808 (E_RNA) where: Base-Base interactions energy: -326.381 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.837 local terms energy: -162.628328 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -469.708620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.879601 (E_RNA) where: Base-Base interactions energy: -314.345 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.558 local terms energy: -162.976929 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -452.583622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.583622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.140436 (E_RNA) where: Base-Base interactions energy: -307.690 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.090 local terms energy: -153.361165 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -450.424550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.424550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.294648 (E_RNA) where: Base-Base interactions energy: -305.675 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.082 local terms energy: -149.537464 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -412.689422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.689422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.763229 (E_RNA) where: Base-Base interactions energy: -283.624 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.452 local terms energy: -129.686927 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -388.438958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.060051 (E_RNA) where: Base-Base interactions energy: -252.736 where: short stacking energy: -112.115 Base-Backbone interact. energy: -0.671 local terms energy: -137.653235 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -554.809638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.946220 (E_RNA) where: Base-Base interactions energy: -375.411 where: short stacking energy: -167.859 Base-Backbone interact. energy: -1.033 local terms energy: -178.502027 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -538.639321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.639321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.406501 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -162.564 Base-Backbone interact. energy: -1.967 local terms energy: -169.445057 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 7.767 (S_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: 181 Temperature: 1.000000 Total energy: -524.161327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.161327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.480122 (E_RNA) where: Base-Base interactions energy: -353.268 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.102 local terms energy: -171.110161 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -485.074028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.074028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.325846 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.383 local terms energy: -151.141042 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -489.269351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.269351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.048598 (E_RNA) where: Base-Base interactions energy: -345.983 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.955 local terms energy: -147.111109 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -462.895280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.895280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.193335 (E_RNA) where: Base-Base interactions energy: -316.995 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.045 local terms energy: -155.153460 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -486.310771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.839431 (E_RNA) where: Base-Base interactions energy: -333.679 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.381 local terms energy: -157.780047 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -477.591278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.591278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.747218 (E_RNA) where: Base-Base interactions energy: -321.395 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.276 local terms energy: -162.076387 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -411.284488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.284488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.845896 (E_RNA) where: Base-Base interactions energy: -260.270 where: short stacking energy: -127.608 Base-Backbone interact. energy: -0.377 local terms energy: -151.198937 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -394.311326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.311326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.730151 (E_RNA) where: Base-Base interactions energy: -253.492 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.529 local terms energy: -142.709103 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -557.932044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.932044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890124 (E_RNA) where: Base-Base interactions energy: -384.515 where: short stacking energy: -179.681 Base-Backbone interact. energy: -0.651 local terms energy: -182.724195 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 9.958 (S_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: 182 Temperature: 0.950000 Total energy: -547.317726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.433509 (E_RNA) where: Base-Base interactions energy: -367.924 where: short stacking energy: -172.638 Base-Backbone interact. energy: -1.047 local terms energy: -178.462292 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -522.457512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.457512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.950412 (E_RNA) where: Base-Base interactions energy: -353.921 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.637 local terms energy: -168.392412 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -491.266927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.266927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.000691 (E_RNA) where: Base-Base interactions energy: -342.116 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.645 local terms energy: -152.239072 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -481.520200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.520200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.171291 (E_RNA) where: Base-Base interactions energy: -334.545 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.158 local terms energy: -152.468057 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -477.152212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.152212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967711 (E_RNA) where: Base-Base interactions energy: -326.101 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.126 local terms energy: -156.740984 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 5.815 (S_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: 182 Temperature: 1.200000 Total energy: -476.018189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.018189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.498968 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -141.007 Base-Backbone interact. energy: 0.315 local terms energy: -143.195067 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -424.958274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.958274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.469065 (E_RNA) where: Base-Base interactions energy: -302.364 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.768 local terms energy: -131.336986 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -423.227021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.227021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.847609 (E_RNA) where: Base-Base interactions energy: -298.506 where: short stacking energy: -116.809 Base-Backbone interact. energy: 0.111 local terms energy: -125.452661 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -418.286810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.286810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.092969 (E_RNA) where: Base-Base interactions energy: -272.715 where: short stacking energy: -126.229 Base-Backbone interact. energy: -0.291 local terms energy: -146.087090 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -552.590799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.590799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781311 (E_RNA) where: Base-Base interactions energy: -380.283 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.362 local terms energy: -180.135603 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -536.072878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.072878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.325575 (E_RNA) where: Base-Base interactions energy: -359.447 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.642 local terms energy: -176.236264 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -522.381057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.381057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.611332 (E_RNA) where: Base-Base interactions energy: -362.549 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.980 local terms energy: -159.082479 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -508.430479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.430479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.709380 (E_RNA) where: Base-Base interactions energy: -350.391 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.109 local terms energy: -168.209200 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -478.416945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.416945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.232764 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.745 local terms energy: -152.143797 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 3.816 (S_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: 183 Temperature: 1.150000 Total energy: -460.677274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.677274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.142265 (E_RNA) where: Base-Base interactions energy: -314.013 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.097 local terms energy: -151.032811 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -453.493892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.493892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.788772 (E_RNA) where: Base-Base interactions energy: -309.965 where: short stacking energy: -125.624 Base-Backbone interact. energy: 1.411 local terms energy: -154.235044 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -436.969356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.969356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.310798 (E_RNA) where: Base-Base interactions energy: -286.739 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.271 local terms energy: -150.300399 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -429.256237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.256237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.882672 (E_RNA) where: Base-Base interactions energy: -301.095 where: short stacking energy: -126.292 Base-Backbone interact. energy: 0.295 local terms energy: -135.082695 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -405.109493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.109493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.971026 (E_RNA) where: Base-Base interactions energy: -273.264 where: short stacking energy: -112.829 Base-Backbone interact. energy: -0.280 local terms energy: -132.427568 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -547.762042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.762042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.618933 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.193 local terms energy: -177.131100 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -535.821541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.154103 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.472 local terms energy: -172.661025 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -537.901168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.901168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400801 (E_RNA) where: Base-Base interactions energy: -359.415 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.669 local terms energy: -178.316947 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -498.557422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.520674 (E_RNA) where: Base-Base interactions energy: -339.318 where: short stacking energy: -161.351 Base-Backbone interact. energy: 0.084 local terms energy: -170.286117 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 10.963 (S_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: 184 Temperature: 1.100000 Total energy: -485.698849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.698849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.935532 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.754 local terms energy: -162.977499 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -474.035836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.035836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.247950 (E_RNA) where: Base-Base interactions energy: -316.587 where: short stacking energy: -148.342 Base-Backbone interact. energy: 1.927 local terms energy: -162.587824 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -473.182908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.182908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.374154 (E_RNA) where: Base-Base interactions energy: -328.191 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.660 local terms energy: -153.523359 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 9.191 (S_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: 184 Temperature: 1.250000 Total energy: -409.875162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.875162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.441837 (E_RNA) where: Base-Base interactions energy: -289.091 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.331 local terms energy: -121.019542 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -434.246390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.246390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.254074 (E_RNA) where: Base-Base interactions energy: -298.867 where: short stacking energy: -125.163 Base-Backbone interact. energy: -0.354 local terms energy: -136.032574 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -360.107107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.107107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913614 (E_RNA) where: Base-Base interactions energy: -244.667 where: short stacking energy: -91.752 Base-Backbone interact. energy: 1.028 local terms energy: -120.274844 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -560.708448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.708448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.676073 (E_RNA) where: Base-Base interactions energy: -385.166 where: short stacking energy: -177.706 Base-Backbone interact. energy: -0.827 local terms energy: -180.682845 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -548.627715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.627715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688265 (E_RNA) where: Base-Base interactions energy: -368.242 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.078 local terms energy: -180.368232 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -56.728 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -533.783661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.783661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.059806 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.142 local terms energy: -166.061197 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -514.955978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.955978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.969493 (E_RNA) where: Base-Base interactions energy: -350.134 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.059 local terms energy: -173.775702 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -502.168699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.168699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.555237 (E_RNA) where: Base-Base interactions energy: -351.597 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.159 local terms energy: -155.799625 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -462.027970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.681153 (E_RNA) where: Base-Base interactions energy: -309.526 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.074 local terms energy: -160.081532 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 7.653 (S_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: 185 Temperature: 1.200000 Total energy: -479.287820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.701424 (E_RNA) where: Base-Base interactions energy: -318.240 where: short stacking energy: -144.795 Base-Backbone interact. energy: 0.293 local terms energy: -165.754188 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -428.665505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.665505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.935087 (E_RNA) where: Base-Base interactions energy: -286.042 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.130 local terms energy: -142.762811 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -406.458153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.458153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.645646 (E_RNA) where: Base-Base interactions energy: -281.946 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.987 local terms energy: -123.712862 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -374.671563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.671563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278125 (E_RNA) where: Base-Base interactions energy: -244.043 where: short stacking energy: -113.382 Base-Backbone interact. energy: -0.855 local terms energy: -131.380025 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -560.638996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.638996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759499 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -184.333 Base-Backbone interact. energy: -0.192 local terms energy: -188.162760 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -534.302617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.302617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.939353 (E_RNA) where: Base-Base interactions energy: -368.944 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.179 local terms energy: -173.816513 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -538.744817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.744817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457971 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.136 local terms energy: -175.092385 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -517.057849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.057849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.224234 (E_RNA) where: Base-Base interactions energy: -350.988 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.073 local terms energy: -166.162721 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -499.993230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.993230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108000 (E_RNA) where: Base-Base interactions energy: -356.280 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.041 local terms energy: -148.786922 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -469.307199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.307199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319486 (E_RNA) where: Base-Base interactions energy: -307.957 where: short stacking energy: -129.347 Base-Backbone interact. energy: -1.273 local terms energy: -170.089462 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -485.320299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.665079 (E_RNA) where: Base-Base interactions energy: -329.155 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.413 local terms energy: -162.097196 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -445.053852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.053852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.734837 (E_RNA) where: Base-Base interactions energy: -302.662 where: short stacking energy: -130.644 Base-Backbone interact. energy: 0.721 local terms energy: -144.793673 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -431.434786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.434786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.015305 (E_RNA) where: Base-Base interactions energy: -283.091 where: short stacking energy: -138.305 Base-Backbone interact. energy: 2.289 local terms energy: -151.213301 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -384.617087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.617087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.704853 (E_RNA) where: Base-Base interactions energy: -257.420 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.213 local terms energy: -128.072174 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 1.088 (S_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: 187 Temperature: 0.900000 Total energy: -563.634952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.634952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086820 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.725 local terms energy: -186.549938 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -536.179180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.839080 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.084 local terms energy: -171.017988 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -514.224722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.224722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.311535 (E_RNA) where: Base-Base interactions energy: -349.548 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.731 local terms energy: -173.032855 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -521.369867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.369867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.910778 (E_RNA) where: Base-Base interactions energy: -345.911 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.433 local terms energy: -175.566595 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -490.506503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.506503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.349144 (E_RNA) where: Base-Base interactions energy: -335.390 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.981 local terms energy: -159.978283 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 5.843 (S_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: 187 Temperature: 1.150000 Total energy: -473.719052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.719052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.849955 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -135.710 Base-Backbone interact. energy: 0.358 local terms energy: -148.933905 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -451.778214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.778214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.730586 (E_RNA) where: Base-Base interactions energy: -310.956 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.382 local terms energy: -145.392244 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 4.952 (S_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: 187 Temperature: 1.250000 Total energy: -431.385152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.385152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.797580 (E_RNA) where: Base-Base interactions energy: -286.838 where: short stacking energy: -116.350 Base-Backbone interact. energy: -1.111 local terms energy: -143.848405 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -399.371583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.371583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.216986 (E_RNA) where: Base-Base interactions energy: -263.333 where: short stacking energy: -112.556 Base-Backbone interact. energy: 1.052 local terms energy: -139.936048 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -377.719542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.719542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.517392 (E_RNA) where: Base-Base interactions energy: -249.232 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.138 local terms energy: -129.147191 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -563.662392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635484 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -178.592 Base-Backbone interact. energy: -0.772 local terms energy: -174.395816 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 5.973 (S_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: 188 Temperature: 0.950000 Total energy: -545.738497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.360023 (E_RNA) where: Base-Base interactions energy: -358.790 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.154 local terms energy: -187.416418 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -517.614632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.614632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.353199 (E_RNA) where: Base-Base interactions energy: -352.819 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.534 local terms energy: -173.000873 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -539.090062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.090062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.298252 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.757 local terms energy: -174.461462 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -499.562420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.562420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.686846 (E_RNA) where: Base-Base interactions energy: -348.785 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.354 local terms energy: -155.547477 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -469.397970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.397970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.013687 (E_RNA) where: Base-Base interactions energy: -310.372 where: short stacking energy: -136.065 Base-Backbone interact. energy: -0.221 local terms energy: -164.421206 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -441.503569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.503569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.359672 (E_RNA) where: Base-Base interactions energy: -313.645 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.285 local terms energy: -128.429344 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -451.677346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.677346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.493060 (E_RNA) where: Base-Base interactions energy: -315.017 where: short stacking energy: -146.663 Base-Backbone interact. energy: -0.113 local terms energy: -141.363442 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 4.816 (S_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: -410.371819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.371819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.286966 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.111 local terms energy: -138.414638 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -375.518818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.518818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.476778 (E_RNA) where: Base-Base interactions energy: -254.940 where: short stacking energy: -109.844 Base-Backbone interact. energy: 1.319 local terms energy: -122.855580 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -562.302732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.984849 (E_RNA) where: Base-Base interactions energy: -382.258 where: short stacking energy: -182.247 Base-Backbone interact. energy: 0.990 local terms energy: -187.716126 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: 6.682 (S_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: 189 Temperature: 0.950000 Total energy: -554.128216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.128216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373236 (E_RNA) where: Base-Base interactions energy: -370.357 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.898 local terms energy: -183.118966 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -521.420178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.420178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.388801 (E_RNA) where: Base-Base interactions energy: -360.121 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.593 local terms energy: -169.674891 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 8.969 (S_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: 189 Temperature: 1.050000 Total energy: -505.434772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.434772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.937449 (E_RNA) where: Base-Base interactions energy: -345.851 where: short stacking energy: -163.680 Base-Backbone interact. energy: -1.413 local terms energy: -161.672787 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -518.440607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.440607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.816224 (E_RNA) where: Base-Base interactions energy: -353.992 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.071 local terms energy: -164.753075 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -445.600299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.600299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.053435 (E_RNA) where: Base-Base interactions energy: -310.799 where: short stacking energy: -138.083 Base-Backbone interact. energy: -0.335 local terms energy: -134.919830 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -470.031839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.031839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.448925 (E_RNA) where: Base-Base interactions energy: -322.596 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.117 local terms energy: -152.735979 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -406.320172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.320172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.065032 (E_RNA) where: Base-Base interactions energy: -291.527 where: short stacking energy: -118.997 Base-Backbone interact. energy: 3.069 local terms energy: -120.607913 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -402.118151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.118151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.716618 (E_RNA) where: Base-Base interactions energy: -266.589 where: short stacking energy: -118.626 Base-Backbone interact. energy: 1.000 local terms energy: -139.127939 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -379.967704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.967704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.622104 (E_RNA) where: Base-Base interactions energy: -260.936 where: short stacking energy: -119.623 Base-Backbone interact. energy: -0.576 local terms energy: -121.109988 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -555.119930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732142 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.672 local terms energy: -185.808697 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 8.612 (S_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: 190 Temperature: 0.950000 Total energy: -554.288593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.288593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578517 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -176.086 Base-Backbone interact. energy: 0.132 local terms energy: -172.213990 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -541.269810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.269810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334568 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -175.238 Base-Backbone interact. energy: 0.601 local terms energy: -167.282884 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -516.282356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.282356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.415662 (E_RNA) where: Base-Base interactions energy: -362.417 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.653 local terms energy: -157.345703 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -510.966440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.966440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.324589 (E_RNA) where: Base-Base interactions energy: -342.859 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.365 local terms energy: -168.099742 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -468.546375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.546375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.245079 (E_RNA) where: Base-Base interactions energy: -321.757 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.144 local terms energy: -151.344284 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -467.056396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.056396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.236751 (E_RNA) where: Base-Base interactions energy: -327.501 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.922 local terms energy: -143.814159 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -439.240363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.240363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.915082 (E_RNA) where: Base-Base interactions energy: -294.123 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.228 local terms energy: -145.563934 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -408.692174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.692174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.240633 (E_RNA) where: Base-Base interactions energy: -270.694 where: short stacking energy: -122.429 Base-Backbone interact. energy: -0.707 local terms energy: -138.839433 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -368.115671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.115671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.906178 (E_RNA) where: Base-Base interactions energy: -244.959 where: short stacking energy: -103.162 Base-Backbone interact. energy: -0.160 local terms energy: -133.787023 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -552.904994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.904994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741623 (E_RNA) where: Base-Base interactions energy: -378.549 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.009 local terms energy: -183.183949 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 8.837 (S_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: 191 Temperature: 0.950000 Total energy: -548.661714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185590 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.028 local terms energy: -171.998913 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -537.008450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.008450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.168148 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.240 local terms energy: -177.771773 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -55.120 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -508.594603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.594603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.069954 (E_RNA) where: Base-Base interactions energy: -334.135 where: short stacking energy: -169.778 Base-Backbone interact. energy: 0.196 local terms energy: -175.130953 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -493.683340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.683340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.655970 (E_RNA) where: Base-Base interactions energy: -341.351 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.178 local terms energy: -156.127220 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -490.947337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.947337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.448974 (E_RNA) where: Base-Base interactions energy: -343.674 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.026 local terms energy: -147.749286 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -469.056457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.193328 (E_RNA) where: Base-Base interactions energy: -311.369 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.436 local terms energy: -162.388512 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -435.877213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.877213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.005088 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.204 local terms energy: -146.333429 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -436.923444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.923444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.599780 (E_RNA) where: Base-Base interactions energy: -301.988 where: short stacking energy: -146.564 Base-Backbone interact. energy: 0.294 local terms energy: -135.905781 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -366.017479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.017479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.991049 (E_RNA) where: Base-Base interactions energy: -240.992 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.233 local terms energy: -131.765246 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -563.104121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.151180 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -178.237 Base-Backbone interact. energy: -0.410 local terms energy: -183.196632 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -541.271473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.271473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880849 (E_RNA) where: Base-Base interactions energy: -367.481 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.102 local terms energy: -182.297973 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -56.448 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -486.043337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.043337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.260363 (E_RNA) where: Base-Base interactions energy: -316.528 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.393 local terms energy: -169.339799 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -522.169966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.169966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.126773 (E_RNA) where: Base-Base interactions energy: -377.302 where: short stacking energy: -156.992 Base-Backbone interact. energy: -1.029 local terms energy: -147.796340 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 3.957 (S_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: -502.908831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.908831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.749871 (E_RNA) where: Base-Base interactions energy: -337.154 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.490 local terms energy: -166.105888 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -476.149330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.149330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.684033 (E_RNA) where: Base-Base interactions energy: -320.280 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.967 local terms energy: -159.436844 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -454.754038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.754038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.084819 (E_RNA) where: Base-Base interactions energy: -304.150 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.121 local terms energy: -150.813456 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -463.509078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.509078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.217860 (E_RNA) where: Base-Base interactions energy: -326.018 where: short stacking energy: -138.999 Base-Backbone interact. energy: 0.376 local terms energy: -141.576238 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -414.624426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.624426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.610263 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -121.133 Base-Backbone interact. energy: 0.324 local terms energy: -139.143212 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -362.621389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.621389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.728205 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -115.279 Base-Backbone interact. energy: 2.986 local terms energy: -121.625426 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 5.107 (S_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: 193 Temperature: 0.900000 Total energy: -562.201800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723524 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.894 local terms energy: -186.196811 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -523.169960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.169960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.834057 (E_RNA) where: Base-Base interactions energy: -353.904 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.194 local terms energy: -180.736153 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 11.664 (S_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: 193 Temperature: 1.000000 Total energy: -533.880014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.259514 (E_RNA) where: Base-Base interactions energy: -371.249 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.213 local terms energy: -162.797611 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -522.026324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.026324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.603034 (E_RNA) where: Base-Base interactions energy: -359.055 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.021 local terms energy: -166.526975 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -492.917278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.917278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645421 (E_RNA) where: Base-Base interactions energy: -337.126 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.039 local terms energy: -156.480907 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -485.524592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.524592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.452406 (E_RNA) where: Base-Base interactions energy: -326.471 where: short stacking energy: -139.240 Base-Backbone interact. energy: 0.676 local terms energy: -163.657582 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -434.752615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.752615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.420280 (E_RNA) where: Base-Base interactions energy: -296.502 where: short stacking energy: -136.401 Base-Backbone interact. energy: -0.458 local terms energy: -138.460625 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -471.178425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.178425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.846799 (E_RNA) where: Base-Base interactions energy: -318.379 where: short stacking energy: -137.421 Base-Backbone interact. energy: -1.026 local terms energy: -155.441992 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -391.068942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.068942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.336288 (E_RNA) where: Base-Base interactions energy: -266.304 where: short stacking energy: -115.168 Base-Backbone interact. energy: -1.056 local terms energy: -123.976171 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -360.771205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.068432 (E_RNA) where: Base-Base interactions energy: -239.039 where: short stacking energy: -93.447 Base-Backbone interact. energy: -0.268 local terms energy: -124.761436 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -564.170603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735741 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.116 local terms energy: -192.380355 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -546.968475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.968475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.702564 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -179.485 Base-Backbone interact. energy: -0.114 local terms energy: -180.290056 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -57.492 Dist. restrs. and SS energy: 10.734 (S_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: 194 Temperature: 1.000000 Total energy: -529.930675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.930675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.282284 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -175.752 Base-Backbone interact. energy: -0.615 local terms energy: -174.758535 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -518.324150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.324150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.530237 (E_RNA) where: Base-Base interactions energy: -366.289 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.159 local terms energy: -158.082764 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -501.469741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.469741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.779603 (E_RNA) where: Base-Base interactions energy: -332.958 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.291 local terms energy: -168.530305 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -487.383750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.383750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.713441 (E_RNA) where: Base-Base interactions energy: -324.128 where: short stacking energy: -138.335 Base-Backbone interact. energy: 0.002 local terms energy: -167.587400 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -463.668620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.668620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.578422 (E_RNA) where: Base-Base interactions energy: -325.462 where: short stacking energy: -153.236 Base-Backbone interact. energy: 4.038 local terms energy: -146.153974 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 3.910 (S_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: 194 Temperature: 1.250000 Total energy: -413.581772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.581772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.164212 (E_RNA) where: Base-Base interactions energy: -269.752 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.186 local terms energy: -144.226174 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -410.328379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.328379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.338995 (E_RNA) where: Base-Base interactions energy: -271.733 where: short stacking energy: -127.866 Base-Backbone interact. energy: -1.090 local terms energy: -139.515737 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -345.987620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.987620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.462595 (E_RNA) where: Base-Base interactions energy: -252.098 where: short stacking energy: -105.589 Base-Backbone interact. energy: 2.563 local terms energy: -102.927677 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -564.420275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638846 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -179.469 Base-Backbone interact. energy: -1.283 local terms energy: -187.348403 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -56.663 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -538.602591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.602591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879239 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.011 local terms energy: -182.386078 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 9.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -546.941397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.941397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700840 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.178 local terms energy: -182.700167 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -524.979352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.979352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.366773 (E_RNA) where: Base-Base interactions energy: -359.479 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.866 local terms energy: -168.021203 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -54.251 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -505.368724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.368724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.663961 (E_RNA) where: Base-Base interactions energy: -348.531 where: short stacking energy: -153.367 Base-Backbone interact. energy: 2.098 local terms energy: -160.231233 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -492.724994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.724994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.148877 (E_RNA) where: Base-Base interactions energy: -326.161 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.555 local terms energy: -169.433698 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -455.224883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.224883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.325555 (E_RNA) where: Base-Base interactions energy: -316.996 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.855 local terms energy: -143.474295 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -404.485326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.485326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.754312 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -116.791 Base-Backbone interact. energy: 0.481 local terms energy: -140.294628 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -397.976070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.976070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.163200 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -111.924 Base-Backbone interact. energy: 0.317 local terms energy: -143.734230 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -374.409371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.409371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.688802 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -103.349 Base-Backbone interact. energy: -0.022 local terms energy: -130.877199 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -539.833979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.833979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.471166 (E_RNA) where: Base-Base interactions energy: -361.050 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.643 local terms energy: -185.777742 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: 7.637 (S_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: 196 Temperature: 0.950000 Total energy: -542.179733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.179733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.645070 (E_RNA) where: Base-Base interactions energy: -369.903 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.872 local terms energy: -171.870126 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -521.474328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.474328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475544 (E_RNA) where: Base-Base interactions energy: -365.806 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.777 local terms energy: -157.892152 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -526.742165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.158936 (E_RNA) where: Base-Base interactions energy: -356.494 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.068 local terms energy: -170.596287 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -475.222227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.222227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751399 (E_RNA) where: Base-Base interactions energy: -316.579 where: short stacking energy: -145.201 Base-Backbone interact. energy: -1.253 local terms energy: -162.920053 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -518.352281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.352281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.742291 (E_RNA) where: Base-Base interactions energy: -347.234 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.046 local terms energy: -173.461532 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -473.093673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.093673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.320506 (E_RNA) where: Base-Base interactions energy: -330.292 where: short stacking energy: -139.766 Base-Backbone interact. energy: 0.089 local terms energy: -148.117394 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -421.639205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.639205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.586275 (E_RNA) where: Base-Base interactions energy: -282.037 where: short stacking energy: -125.945 Base-Backbone interact. energy: 0.593 local terms energy: -142.142304 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -411.047695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.047695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.010068 (E_RNA) where: Base-Base interactions energy: -278.417 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.220 local terms energy: -133.373604 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -389.645291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.645291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.262882 (E_RNA) where: Base-Base interactions energy: -273.646 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.070 local terms energy: -117.546148 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -562.435787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560749 (E_RNA) where: Base-Base interactions energy: -374.915 where: short stacking energy: -184.699 Base-Backbone interact. energy: -1.088 local terms energy: -194.558027 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -544.933241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.933241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.237667 (E_RNA) where: Base-Base interactions energy: -370.909 where: short stacking energy: -179.087 Base-Backbone interact. energy: -0.360 local terms energy: -173.968792 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -529.027478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.027478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.012933 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.229 local terms energy: -170.010215 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 2.985 (S_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: 197 Temperature: 1.050000 Total energy: -509.911573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.911573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.188712 (E_RNA) where: Base-Base interactions energy: -332.148 where: short stacking energy: -164.208 Base-Backbone interact. energy: -1.271 local terms energy: -179.770055 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -506.347781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.616665 (E_RNA) where: Base-Base interactions energy: -345.386 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.045 local terms energy: -167.186118 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -476.856154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168600 (E_RNA) where: Base-Base interactions energy: -319.928 where: short stacking energy: -144.270 Base-Backbone interact. energy: 0.171 local terms energy: -163.411642 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -454.174141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.174141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.024014 (E_RNA) where: Base-Base interactions energy: -312.714 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.125 local terms energy: -142.184990 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -415.796410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.796410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.235309 (E_RNA) where: Base-Base interactions energy: -276.258 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.537 local terms energy: -139.439592 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -394.003258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.003258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.850521 (E_RNA) where: Base-Base interactions energy: -263.833 where: short stacking energy: -125.642 Base-Backbone interact. energy: -0.614 local terms energy: -130.402805 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -415.565098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.565098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.120762 (E_RNA) where: Base-Base interactions energy: -281.025 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.819 local terms energy: -134.276991 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -557.300184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.300184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558210 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.048 local terms energy: -181.385039 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -547.054202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.460066 (E_RNA) where: Base-Base interactions energy: -379.759 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.240 local terms energy: -173.461736 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -540.605034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.605034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.368480 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.467 local terms energy: -170.895428 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 3.763 (S_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: 198 Temperature: 1.050000 Total energy: -529.566853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.566853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.564653 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -173.314 Base-Backbone interact. energy: -1.256 local terms energy: -174.073604 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 2.998 (S_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: 198 Temperature: 1.100000 Total energy: -490.442096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.442096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.907559 (E_RNA) where: Base-Base interactions energy: -349.269 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.220 local terms energy: -143.417820 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -469.679169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.679169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.025368 (E_RNA) where: Base-Base interactions energy: -316.621 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.057 local terms energy: -156.347709 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -448.634380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.634380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.879429 (E_RNA) where: Base-Base interactions energy: -308.679 where: short stacking energy: -125.798 Base-Backbone interact. energy: -1.468 local terms energy: -138.732618 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -433.702883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.702883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.282773 (E_RNA) where: Base-Base interactions energy: -289.616 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.428 local terms energy: -144.238748 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -401.660922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.660922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.557651 (E_RNA) where: Base-Base interactions energy: -268.754 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.693 local terms energy: -133.110687 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -394.395787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.395787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.253989 (E_RNA) where: Base-Base interactions energy: -263.710 where: short stacking energy: -110.463 Base-Backbone interact. energy: 2.045 local terms energy: -133.588748 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -557.993810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.993810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.237550 (E_RNA) where: Base-Base interactions energy: -379.096 where: short stacking energy: -180.804 Base-Backbone interact. energy: -0.326 local terms energy: -178.815436 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -542.304416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.304416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614429 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -180.508 Base-Backbone interact. energy: -0.720 local terms energy: -169.733345 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -55.458 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -535.008377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.281654 (E_RNA) where: Base-Base interactions energy: -363.280 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.387 local terms energy: -174.615142 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -498.213500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.213500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.589648 (E_RNA) where: Base-Base interactions energy: -342.410 where: short stacking energy: -149.924 Base-Backbone interact. energy: -1.261 local terms energy: -156.919240 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 2.376 (S_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: 199 Temperature: 1.100000 Total energy: -497.454211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.454211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697840 (E_RNA) where: Base-Base interactions energy: -333.412 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.143 local terms energy: -170.142078 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -486.377544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.377544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.599558 (E_RNA) where: Base-Base interactions energy: -327.718 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.273 local terms energy: -160.608408 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -449.014520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.014520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.850321 (E_RNA) where: Base-Base interactions energy: -293.638 where: short stacking energy: -131.759 Base-Backbone interact. energy: -1.338 local terms energy: -154.874256 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -394.210926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.210926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.157474 (E_RNA) where: Base-Base interactions energy: -261.774 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.443 local terms energy: -132.940632 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.947 (S_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: 199 Temperature: 1.300000 Total energy: -430.538426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.538426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.859074 (E_RNA) where: Base-Base interactions energy: -297.303 where: short stacking energy: -129.685 Base-Backbone interact. energy: 0.252 local terms energy: -133.808249 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -399.299501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.299501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.066606 (E_RNA) where: Base-Base interactions energy: -277.681 where: short stacking energy: -120.344 Base-Backbone interact. energy: 5.325 local terms energy: -129.710352 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -548.509056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.509056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.070920 (E_RNA) where: Base-Base interactions energy: -365.065 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.425 local terms energy: -187.581416 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 4.562 (S_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: 200 Temperature: 0.950000 Total energy: -538.889514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166767 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.630 local terms energy: -178.486690 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -531.830605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851247 (E_RNA) where: Base-Base interactions energy: -352.724 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.894 local terms energy: -181.233145 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -527.724508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.720502 (E_RNA) where: Base-Base interactions energy: -360.636 where: short stacking energy: -178.811 Base-Backbone interact. energy: -1.941 local terms energy: -169.143242 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 3.996 (S_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: 200 Temperature: 1.100000 Total energy: -500.118633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.118633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.284451 (E_RNA) where: Base-Base interactions energy: -349.796 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.587 local terms energy: -157.901844 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -487.918117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.918117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.640863 (E_RNA) where: Base-Base interactions energy: -327.650 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.179 local terms energy: -163.812347 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -409.892263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.892263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.408155 (E_RNA) where: Base-Base interactions energy: -274.395 where: short stacking energy: -125.417 Base-Backbone interact. energy: -0.525 local terms energy: -135.488797 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -422.623687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.413459 (E_RNA) where: Base-Base interactions energy: -283.532 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.708 local terms energy: -139.173023 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -417.831716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.831716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.541791 (E_RNA) where: Base-Base interactions energy: -280.455 where: short stacking energy: -133.600 Base-Backbone interact. energy: -0.176 local terms energy: -137.910980 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -386.329750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.329750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.862720 (E_RNA) where: Base-Base interactions energy: -260.238 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.778 local terms energy: -125.846854 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -549.428536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.428536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132345 (E_RNA) where: Base-Base interactions energy: -365.658 where: short stacking energy: -180.995 Base-Backbone interact. energy: -0.075 local terms energy: -188.399548 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 4.704 (S_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: 201 Temperature: 0.950000 Total energy: -550.265939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.265939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689760 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -178.888 Base-Backbone interact. energy: -0.162 local terms energy: -176.410612 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -508.628243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.628243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.789319 (E_RNA) where: Base-Base interactions energy: -360.342 where: short stacking energy: -160.010 Base-Backbone interact. energy: 0.145 local terms energy: -153.592466 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -527.821065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.821065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.679103 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -166.578 Base-Backbone interact. energy: -1.369 local terms energy: -167.883932 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 3.858 (S_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: 201 Temperature: 1.100000 Total energy: -488.744716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.744716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.440583 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.689 local terms energy: -170.636078 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 8.696 (S_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: 201 Temperature: 1.150000 Total energy: -482.854224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.854224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.791456 (E_RNA) where: Base-Base interactions energy: -328.998 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.026 local terms energy: -158.767479 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 4.937 (S_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: 201 Temperature: 1.200000 Total energy: -430.232101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.232101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.263355 (E_RNA) where: Base-Base interactions energy: -278.584 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.175 local terms energy: -153.505037 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -438.477751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.477751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.261273 (E_RNA) where: Base-Base interactions energy: -306.783 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.238 local terms energy: -132.240796 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -418.282158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.282158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.871959 (E_RNA) where: Base-Base interactions energy: -275.752 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.694 local terms energy: -142.425932 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -420.457152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.457152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.164685 (E_RNA) where: Base-Base interactions energy: -283.393 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.105 local terms energy: -137.666805 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -555.761689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.761689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941890 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.007 local terms energy: -174.296855 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -550.851484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.851484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.574621 (E_RNA) where: Base-Base interactions energy: -378.178 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.431 local terms energy: -179.965589 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -511.750348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.750348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.945775 (E_RNA) where: Base-Base interactions energy: -361.277 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.371 local terms energy: -154.297295 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -515.567962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.567962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.716482 (E_RNA) where: Base-Base interactions energy: -354.413 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.457 local terms energy: -164.846466 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -483.214351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.214351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.124818 (E_RNA) where: Base-Base interactions energy: -324.371 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.258 local terms energy: -163.495966 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 4.910 (S_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: 202 Temperature: 1.150000 Total energy: -476.947817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.947817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.132805 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.299 local terms energy: -161.993243 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -508.660443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.158922 (E_RNA) where: Base-Base interactions energy: -348.034 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.014 local terms energy: -161.111089 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -433.128673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.128673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.621392 (E_RNA) where: Base-Base interactions energy: -279.484 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.589 local terms energy: -153.548821 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -396.456058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.456058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.550105 (E_RNA) where: Base-Base interactions energy: -263.310 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.521 local terms energy: -139.718731 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -391.604607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.604607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.413763 (E_RNA) where: Base-Base interactions energy: -262.399 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.223 local terms energy: -129.792053 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -570.306523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.476324 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -186.056 Base-Backbone interact. energy: -0.018 local terms energy: -176.963566 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -536.135623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.135623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.706546 (E_RNA) where: Base-Base interactions energy: -372.865 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.091 local terms energy: -166.750430 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. 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: -531.060289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.060289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.564633 (E_RNA) where: Base-Base interactions energy: -366.593 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.121 local terms energy: -168.850947 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -530.025639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.025639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.547891 (E_RNA) where: Base-Base interactions energy: -354.574 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.233 local terms energy: -178.741070 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: 3.522 (S_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: -479.104201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.104201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.362823 (E_RNA) where: Base-Base interactions energy: -318.723 where: short stacking energy: -145.703 Base-Backbone interact. energy: 1.000 local terms energy: -169.639929 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -488.499749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.965261 (E_RNA) where: Base-Base interactions energy: -330.917 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.437 local terms energy: -165.611219 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -486.571305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.571305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.664256 (E_RNA) where: Base-Base interactions energy: -315.866 where: short stacking energy: -139.110 Base-Backbone interact. energy: -0.005 local terms energy: -170.793197 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -417.861540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.861540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.238864 (E_RNA) where: Base-Base interactions energy: -282.782 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.216 local terms energy: -137.240815 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -393.319516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.319516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.582549 (E_RNA) where: Base-Base interactions energy: -278.904 where: short stacking energy: -129.201 Base-Backbone interact. energy: 2.279 local terms energy: -116.957822 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -391.218936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.218936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.443657 (E_RNA) where: Base-Base interactions energy: -271.879 where: short stacking energy: -127.513 Base-Backbone interact. energy: -0.956 local terms energy: -120.608900 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 2.225 (S_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: 204 Temperature: 0.900000 Total energy: -561.653110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013268 (E_RNA) where: Base-Base interactions energy: -378.378 where: short stacking energy: -182.491 Base-Backbone interact. energy: -0.109 local terms energy: -183.525667 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -543.954931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.954931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449756 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.012 local terms energy: -164.294062 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -546.464833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.925425 (E_RNA) where: Base-Base interactions energy: -369.836 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.503 local terms energy: -178.586108 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -510.750820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.750820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.100683 (E_RNA) where: Base-Base interactions energy: -345.256 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.692 local terms energy: -168.152828 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -498.473783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.473783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.840757 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.400 local terms energy: -156.914325 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -473.252259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.252259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.061680 (E_RNA) where: Base-Base interactions energy: -315.701 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.493 local terms energy: -167.867218 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -459.513870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.513870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618810 (E_RNA) where: Base-Base interactions energy: -306.488 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.868 local terms energy: -152.262222 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -402.330103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.330103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.092698 (E_RNA) where: Base-Base interactions energy: -279.264 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.551 local terms energy: -124.277926 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -393.297201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.297201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.581224 (E_RNA) where: Base-Base interactions energy: -271.076 where: short stacking energy: -120.942 Base-Backbone interact. energy: -0.249 local terms energy: -122.256881 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -400.705862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.705862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.271333 (E_RNA) where: Base-Base interactions energy: -259.977 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.869 local terms energy: -141.425609 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -559.001440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.001440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249083 (E_RNA) where: Base-Base interactions energy: -376.474 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.277 local terms energy: -182.498075 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -556.081290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189252 (E_RNA) where: Base-Base interactions energy: -376.304 where: short stacking energy: -176.836 Base-Backbone interact. energy: -0.068 local terms energy: -182.817533 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -527.955742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.955742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.659224 (E_RNA) where: Base-Base interactions energy: -368.003 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.045 local terms energy: -166.611937 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -486.452589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.452589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.224229 (E_RNA) where: Base-Base interactions energy: -329.094 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.143 local terms energy: -162.987128 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 5.772 (S_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: 205 Temperature: 1.100000 Total energy: -496.206210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.781155 (E_RNA) where: Base-Base interactions energy: -344.095 where: short stacking energy: -162.195 Base-Backbone interact. energy: -1.374 local terms energy: -154.312840 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -492.239076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.239076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.308300 (E_RNA) where: Base-Base interactions energy: -321.327 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.099 local terms energy: -170.881882 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -460.031007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.031007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.968293 (E_RNA) where: Base-Base interactions energy: -315.468 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.007 local terms energy: -152.493002 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -419.733433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.733433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.520184 (E_RNA) where: Base-Base interactions energy: -280.113 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.450 local terms energy: -139.957704 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -400.412401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.412401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.179243 (E_RNA) where: Base-Base interactions energy: -266.251 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.264 local terms energy: -134.664240 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -388.093393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.093393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.452147 (E_RNA) where: Base-Base interactions energy: -254.131 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.329 local terms energy: -133.992929 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -555.624729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.930487 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.694 local terms energy: -173.591844 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -530.269290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.269290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093695 (E_RNA) where: Base-Base interactions energy: -362.137 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.425 local terms energy: -172.532069 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -542.947712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.947712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463679 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -172.977 Base-Backbone interact. energy: -1.215 local terms energy: -178.234558 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -514.649654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.649654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.322104 (E_RNA) where: Base-Base interactions energy: -349.184 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.585 local terms energy: -171.552612 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -519.282220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.713481 (E_RNA) where: Base-Base interactions energy: -356.482 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.906 local terms energy: -162.326029 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -503.681271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.681271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.270149 (E_RNA) where: Base-Base interactions energy: -335.798 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.868 local terms energy: -169.603218 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 2.589 (S_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: 206 Temperature: 1.200000 Total energy: -418.979561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.979561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.241738 (E_RNA) where: Base-Base interactions energy: -261.456 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.472 local terms energy: -157.314145 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -437.063854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.063854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.643662 (E_RNA) where: Base-Base interactions energy: -289.776 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.273 local terms energy: -151.594238 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -398.597118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.597118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.890991 (E_RNA) where: Base-Base interactions energy: -275.502 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.242 local terms energy: -127.147618 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -406.414233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.414233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.602934 (E_RNA) where: Base-Base interactions energy: -268.808 where: short stacking energy: -131.882 Base-Backbone interact. energy: -0.348 local terms energy: -137.447194 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -556.079914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.079914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.409944 (E_RNA) where: Base-Base interactions energy: -376.357 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.416 local terms energy: -179.636375 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -542.897539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204118 (E_RNA) where: Base-Base interactions energy: -370.810 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.740 local terms energy: -179.654369 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -530.296850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.296850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.416615 (E_RNA) where: Base-Base interactions energy: -360.698 where: short stacking energy: -148.179 Base-Backbone interact. energy: -1.274 local terms energy: -173.444484 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -510.940456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.940456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251677 (E_RNA) where: Base-Base interactions energy: -350.397 where: short stacking energy: -155.235 Base-Backbone interact. energy: -1.329 local terms energy: -159.525817 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -490.524091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.524091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.767476 (E_RNA) where: Base-Base interactions energy: -331.389 where: short stacking energy: -150.490 Base-Backbone interact. energy: -1.262 local terms energy: -168.116294 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -492.842352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.713065 (E_RNA) where: Base-Base interactions energy: -325.625 where: short stacking energy: -152.188 Base-Backbone interact. energy: 0.423 local terms energy: -170.511975 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 2.871 (S_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: 207 Temperature: 1.200000 Total energy: -419.888528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.888528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.578671 (E_RNA) where: Base-Base interactions energy: -269.945 where: short stacking energy: -127.763 Base-Backbone interact. energy: -0.078 local terms energy: -152.555854 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -450.902452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.902452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.048429 (E_RNA) where: Base-Base interactions energy: -303.191 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.181 local terms energy: -154.676068 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -421.003848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.003848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.272553 (E_RNA) where: Base-Base interactions energy: -282.889 where: short stacking energy: -114.286 Base-Backbone interact. energy: -0.584 local terms energy: -140.799726 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -416.199406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.199406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.109188 (E_RNA) where: Base-Base interactions energy: -293.570 where: short stacking energy: -129.373 Base-Backbone interact. energy: -0.131 local terms energy: -124.408973 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -555.091513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446823 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -180.770 Base-Backbone interact. energy: -0.003 local terms energy: -181.681615 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 7.355 (S_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: 208 Temperature: 0.950000 Total energy: -553.579203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.579203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.039641 (E_RNA) where: Base-Base interactions energy: -369.823 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.046 local terms energy: -184.170878 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -515.528508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.528508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.333356 (E_RNA) where: Base-Base interactions energy: -343.984 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.271 local terms energy: -176.077510 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 4.805 (S_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: 208 Temperature: 1.050000 Total energy: -500.900025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.900025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.264238 (E_RNA) where: Base-Base interactions energy: -341.966 where: short stacking energy: -154.829 Base-Backbone interact. energy: -0.222 local terms energy: -159.076945 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -488.012923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.012923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.756805 (E_RNA) where: Base-Base interactions energy: -319.189 where: short stacking energy: -137.876 Base-Backbone interact. energy: -1.029 local terms energy: -171.538972 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 3.744 (S_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: 208 Temperature: 1.150000 Total energy: -471.902776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.902776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.752118 (E_RNA) where: Base-Base interactions energy: -338.140 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.081 local terms energy: -141.530669 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: 7.849 (S_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: 208 Temperature: 1.200000 Total energy: -464.235322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.235322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.843323 (E_RNA) where: Base-Base interactions energy: -319.005 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.487 local terms energy: -150.351054 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -404.822901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.822901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.424617 (E_RNA) where: Base-Base interactions energy: -267.236 where: short stacking energy: -142.765 Base-Backbone interact. energy: -0.242 local terms energy: -140.946664 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -437.930656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.930656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.626114 (E_RNA) where: Base-Base interactions energy: -294.847 where: short stacking energy: -122.268 Base-Backbone interact. energy: -1.021 local terms energy: -142.758472 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -398.985790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.985790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.829882 (E_RNA) where: Base-Base interactions energy: -274.102 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.228 local terms energy: -128.500015 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -565.752870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151060 (E_RNA) where: Base-Base interactions energy: -384.551 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.178 local terms energy: -188.422533 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -544.811610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.454711 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.017 local terms energy: -182.855304 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 3.643 (S_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: 209 Temperature: 1.000000 Total energy: -545.252874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.252874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.645374 (E_RNA) where: Base-Base interactions energy: -363.191 where: short stacking energy: -169.876 Base-Backbone interact. energy: -1.099 local terms energy: -181.355760 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -513.563168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.563168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.696429 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.650 local terms energy: -169.267591 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -515.700368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.700368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.096890 (E_RNA) where: Base-Base interactions energy: -347.025 where: short stacking energy: -168.474 Base-Backbone interact. energy: -1.375 local terms energy: -171.695983 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -478.704388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.002586 (E_RNA) where: Base-Base interactions energy: -318.355 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.868 local terms energy: -167.779006 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -456.327601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.327601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.513255 (E_RNA) where: Base-Base interactions energy: -311.362 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.563 local terms energy: -144.588499 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -415.060327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.060327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.854808 (E_RNA) where: Base-Base interactions energy: -271.415 where: short stacking energy: -126.115 Base-Backbone interact. energy: -0.794 local terms energy: -143.645607 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -413.459911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.459911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.850267 (E_RNA) where: Base-Base interactions energy: -281.035 where: short stacking energy: -131.735 Base-Backbone interact. energy: 1.284 local terms energy: -134.099498 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -383.165436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.165436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.978062 (E_RNA) where: Base-Base interactions energy: -253.158 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.316 local terms energy: -136.504131 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -558.470635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292239 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -170.995 Base-Backbone interact. energy: -1.348 local terms energy: -177.863490 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -554.791081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.791081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780496 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.059 local terms energy: -181.023331 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 6.989 (S_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: 210 Temperature: 1.000000 Total energy: -524.433410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.433410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.555282 (E_RNA) where: Base-Base interactions energy: -348.758 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.380 local terms energy: -175.416894 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -523.227252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.227252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.455575 (E_RNA) where: Base-Base interactions energy: -350.755 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.200 local terms energy: -173.499944 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -526.195597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.195597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.534518 (E_RNA) where: Base-Base interactions energy: -361.178 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.878 local terms energy: -168.479248 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -56.680 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -458.092504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.092504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.121062 (E_RNA) where: Base-Base interactions energy: -316.008 where: short stacking energy: -130.577 Base-Backbone interact. energy: -0.244 local terms energy: -151.868228 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -460.054658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.054658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.537345 (E_RNA) where: Base-Base interactions energy: -305.998 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.380 local terms energy: -154.159796 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -475.253994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.253994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.506343 (E_RNA) where: Base-Base interactions energy: -322.251 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.315 local terms energy: -152.940583 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -445.780357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.780357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.251811 (E_RNA) where: Base-Base interactions energy: -298.630 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.420 local terms energy: -147.201460 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -417.128818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.128818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.008925 (E_RNA) where: Base-Base interactions energy: -277.256 where: short stacking energy: -127.662 Base-Backbone interact. energy: -0.746 local terms energy: -146.006750 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -552.413578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.413578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.923729 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.065 local terms energy: -187.302240 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -560.487572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.487572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407808 (E_RNA) where: Base-Base interactions energy: -381.624 where: short stacking energy: -187.251 Base-Backbone interact. energy: -0.034 local terms energy: -183.750173 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 4.920 (S_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: 211 Temperature: 1.000000 Total energy: -495.538282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.538282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.611649 (E_RNA) where: Base-Base interactions energy: -325.266 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.816 local terms energy: -171.529627 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -505.231043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.231043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.530940 (E_RNA) where: Base-Base interactions energy: -349.606 where: short stacking energy: -140.911 Base-Backbone interact. energy: -0.585 local terms energy: -161.339346 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -518.508062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.508062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.673782 (E_RNA) where: Base-Base interactions energy: -349.829 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.123 local terms energy: -169.721956 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -469.056276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496108 (E_RNA) where: Base-Base interactions energy: -326.512 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.027 local terms energy: -142.957035 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -473.014969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.014969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.122296 (E_RNA) where: Base-Base interactions energy: -315.103 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.279 local terms energy: -167.740590 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 10.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -473.404319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.404319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.861227 (E_RNA) where: Base-Base interactions energy: -317.223 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.087 local terms energy: -156.550568 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -392.381259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.381259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.223793 (E_RNA) where: Base-Base interactions energy: -259.472 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.232 local terms energy: -133.519479 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -407.952509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.952509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.991455 (E_RNA) where: Base-Base interactions energy: -264.699 where: short stacking energy: -113.019 Base-Backbone interact. energy: -1.613 local terms energy: -144.679873 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -556.503268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244689 (E_RNA) where: Base-Base interactions energy: -382.401 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.141 local terms energy: -178.702484 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -533.809882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.809882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789100 (E_RNA) where: Base-Base interactions energy: -371.977 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.041 local terms energy: -168.771415 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -525.069193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.069193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.501606 (E_RNA) where: Base-Base interactions energy: -361.142 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.386 local terms energy: -171.972702 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 8.432 (S_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: 212 Temperature: 1.050000 Total energy: -510.432539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.143036 (E_RNA) where: Base-Base interactions energy: -335.558 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.095 local terms energy: -179.490528 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 4.710 (S_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: 212 Temperature: 1.100000 Total energy: -505.643379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.643379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.348354 (E_RNA) where: Base-Base interactions energy: -334.531 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.196 local terms energy: -171.621409 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -465.945566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.945566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.579294 (E_RNA) where: Base-Base interactions energy: -311.016 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.460 local terms energy: -156.103717 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -452.767869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.767869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.420935 (E_RNA) where: Base-Base interactions energy: -304.456 where: short stacking energy: -141.619 Base-Backbone interact. energy: -1.021 local terms energy: -149.943261 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -457.466225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.466225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.520036 (E_RNA) where: Base-Base interactions energy: -310.084 where: short stacking energy: -143.159 Base-Backbone interact. energy: -1.856 local terms energy: -152.580100 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -418.500786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.500786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.751643 (E_RNA) where: Base-Base interactions energy: -282.014 where: short stacking energy: -113.293 Base-Backbone interact. energy: -0.290 local terms energy: -136.447347 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -389.792740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.792740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.767599 (E_RNA) where: Base-Base interactions energy: -266.665 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.466 local terms energy: -123.636181 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -551.465148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.465148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.146336 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -174.055 Base-Backbone interact. energy: 1.507 local terms energy: -183.161969 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. 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: -538.553123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.912488 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -157.499 Base-Backbone interact. energy: -1.068 local terms energy: -160.061658 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -529.711045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.711045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.988153 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.001 local terms energy: -181.581018 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -530.752240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.752240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873730 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -163.529 Base-Backbone interact. energy: -1.527 local terms energy: -169.334455 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -518.927253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.927253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088030 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -159.851 Base-Backbone interact. energy: -1.063 local terms energy: -171.615151 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 4.161 (S_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: 213 Temperature: 1.150000 Total energy: -477.091146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.091146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.641932 (E_RNA) where: Base-Base interactions energy: -323.008 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.108 local terms energy: -156.526265 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -467.025412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.025412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.664935 (E_RNA) where: Base-Base interactions energy: -313.494 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.477 local terms energy: -158.694509 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -448.595908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.595908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.161009 (E_RNA) where: Base-Base interactions energy: -302.412 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.076 local terms energy: -146.672992 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -439.064882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.064882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.058400 (E_RNA) where: Base-Base interactions energy: -303.860 where: short stacking energy: -133.214 Base-Backbone interact. energy: 0.045 local terms energy: -142.243021 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -409.139768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.139768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.812830 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -132.500 Base-Backbone interact. energy: -0.886 local terms energy: -140.113063 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -562.531767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.111100 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -178.527 Base-Backbone interact. energy: -0.288 local terms energy: -193.693585 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -528.860180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.860180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.009373 (E_RNA) where: Base-Base interactions energy: -358.255 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.635 local terms energy: -178.119537 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -529.887677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.887677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.501393 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -174.117 Base-Backbone interact. energy: 0.280 local terms energy: -164.666568 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -536.037043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.286418 (E_RNA) where: Base-Base interactions energy: -362.165 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.591 local terms energy: -173.529735 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -504.116375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.116375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.523042 (E_RNA) where: Base-Base interactions energy: -351.469 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.053 local terms energy: -159.000918 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 6.407 (S_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: 214 Temperature: 1.150000 Total energy: -497.208629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.208629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.255064 (E_RNA) where: Base-Base interactions energy: -333.248 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.189 local terms energy: -167.817832 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -455.513611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.513611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.156161 (E_RNA) where: Base-Base interactions energy: -305.550 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.768 local terms energy: -150.837850 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 1.643 (S_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: 214 Temperature: 1.250000 Total energy: -465.214959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.214959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.018440 (E_RNA) where: Base-Base interactions energy: -318.200 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.205 local terms energy: -151.612535 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -402.012057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.012057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.863604 (E_RNA) where: Base-Base interactions energy: -269.690 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.630 local terms energy: -132.543452 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.852 (S_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: 214 Temperature: 1.350000 Total energy: -426.184255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.184255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.508624 (E_RNA) where: Base-Base interactions energy: -290.254 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.021 local terms energy: -140.233378 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -556.153560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145001 (E_RNA) where: Base-Base interactions energy: -373.214 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.015 local terms energy: -188.916060 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -541.886446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.886446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.385831 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -179.078 Base-Backbone interact. energy: -0.031 local terms energy: -183.061126 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -520.561995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.561995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.901016 (E_RNA) where: Base-Base interactions energy: -351.216 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.022 local terms energy: -178.663264 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -532.646114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.646114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.068936 (E_RNA) where: Base-Base interactions energy: -351.652 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.364 local terms energy: -181.053539 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -493.788906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.788906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.560020 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.443 local terms energy: -145.165551 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 6.771 (S_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: -455.702049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.702049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.928753 (E_RNA) where: Base-Base interactions energy: -311.142 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.173 local terms energy: -144.613900 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -458.190712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.190712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.838988 (E_RNA) where: Base-Base interactions energy: -317.960 where: short stacking energy: -144.122 Base-Backbone interact. energy: -0.748 local terms energy: -145.130811 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -470.324016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.324016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.988303 (E_RNA) where: Base-Base interactions energy: -320.823 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.914 local terms energy: -153.250844 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -393.203632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.203632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.675416 (E_RNA) where: Base-Base interactions energy: -262.428 where: short stacking energy: -114.386 Base-Backbone interact. energy: -0.331 local terms energy: -130.915780 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -390.557043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.557043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.715571 (E_RNA) where: Base-Base interactions energy: -260.736 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.079 local terms energy: -130.901345 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -559.016852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688934 (E_RNA) where: Base-Base interactions energy: -386.403 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.733 local terms energy: -180.552934 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -534.078182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.078182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.561041 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.210 local terms energy: -174.414687 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -530.921875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.921875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.550702 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.051 local terms energy: -168.278707 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -508.629623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.629623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.518140 (E_RNA) where: Base-Base interactions energy: -346.147 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.156 local terms energy: -165.214918 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -506.514967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.514967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928603 (E_RNA) where: Base-Base interactions energy: -348.512 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.585 local terms energy: -164.831654 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 7.414 (S_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: -495.932401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.202185 (E_RNA) where: Base-Base interactions energy: -346.000 where: short stacking energy: -164.529 Base-Backbone interact. energy: 2.645 local terms energy: -156.846720 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -476.269180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.269180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.297279 (E_RNA) where: Base-Base interactions energy: -332.696 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.349 local terms energy: -147.251507 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -453.342923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.342923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.749931 (E_RNA) where: Base-Base interactions energy: -314.313 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.312 local terms energy: -143.124497 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -452.785572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.785572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.966772 (E_RNA) where: Base-Base interactions energy: -292.817 where: short stacking energy: -139.185 Base-Backbone interact. energy: -0.706 local terms energy: -159.444281 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -380.224446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.224446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.218345 (E_RNA) where: Base-Base interactions energy: -246.524 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.233 local terms energy: -139.461310 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -555.671981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.671981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535391 (E_RNA) where: Base-Base interactions energy: -379.898 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.493 local terms energy: -180.144234 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -536.682963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.682963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692769 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -164.775 Base-Backbone interact. energy: -1.196 local terms energy: -178.796592 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -515.242910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.242910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.568069 (E_RNA) where: Base-Base interactions energy: -348.221 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.488 local terms energy: -171.859257 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -513.648633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.648633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.233818 (E_RNA) where: Base-Base interactions energy: -348.600 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.461 local terms energy: -165.173547 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -495.267995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.267995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.568181 (E_RNA) where: Base-Base interactions energy: -333.162 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.289 local terms energy: -169.118013 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -489.235550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.235550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.791805 (E_RNA) where: Base-Base interactions energy: -337.601 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.015 local terms energy: -157.175699 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 5.556 (S_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: 217 Temperature: 1.200000 Total energy: -460.688475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.688475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.172642 (E_RNA) where: Base-Base interactions energy: -307.204 where: short stacking energy: -131.731 Base-Backbone interact. energy: 0.811 local terms energy: -159.779226 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -465.048883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.048883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.421349 (E_RNA) where: Base-Base interactions energy: -313.221 where: short stacking energy: -149.131 Base-Backbone interact. energy: 1.215 local terms energy: -157.414798 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -417.905383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.905383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.591063 (E_RNA) where: Base-Base interactions energy: -293.498 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.183 local terms energy: -124.909551 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -395.191167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.191167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.871693 (E_RNA) where: Base-Base interactions energy: -259.454 where: short stacking energy: -104.536 Base-Backbone interact. energy: -0.667 local terms energy: -135.750815 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -555.611984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.611984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.923815 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -175.319 Base-Backbone interact. energy: -0.285 local terms energy: -185.640889 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -520.389450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.389450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.714422 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.502 local terms energy: -158.211676 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -527.071856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342653 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.828 local terms energy: -171.963610 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -520.909682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.909682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.038551 (E_RNA) where: Base-Base interactions energy: -336.351 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.068 local terms energy: -184.619319 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -497.301286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.301286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.331870 (E_RNA) where: Base-Base interactions energy: -338.641 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.165 local terms energy: -162.525506 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -482.353084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.353084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.969601 (E_RNA) where: Base-Base interactions energy: -331.805 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.404 local terms energy: -157.760994 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -451.306586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.306586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.524178 (E_RNA) where: Base-Base interactions energy: -317.866 where: short stacking energy: -142.322 Base-Backbone interact. energy: -0.349 local terms energy: -138.309251 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -468.738903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.738903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.458921 (E_RNA) where: Base-Base interactions energy: -322.026 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.499 local terms energy: -150.934612 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -399.012040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.012040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.210174 (E_RNA) where: Base-Base interactions energy: -278.651 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.396 local terms energy: -120.163583 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -403.433280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.433280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.720104 (E_RNA) where: Base-Base interactions energy: -278.366 where: short stacking energy: -113.669 Base-Backbone interact. energy: 1.990 local terms energy: -128.344195 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -565.737944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768744 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.666 local terms energy: -190.463929 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -535.645453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.645453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583760 (E_RNA) where: Base-Base interactions energy: -365.970 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.689 local terms energy: -174.924493 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -524.626279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.626279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.358305 (E_RNA) where: Base-Base interactions energy: -371.763 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.746 local terms energy: -160.849191 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 8.732 (S_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: 219 Temperature: 1.050000 Total energy: -522.523657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.523657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.975611 (E_RNA) where: Base-Base interactions energy: -343.309 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.578 local terms energy: -182.088424 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -497.846091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.846091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.277231 (E_RNA) where: Base-Base interactions energy: -337.025 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.588 local terms energy: -160.664872 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -487.129120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.129120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.533764 (E_RNA) where: Base-Base interactions energy: -332.305 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.195 local terms energy: -162.033141 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -438.156853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.156853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.086908 (E_RNA) where: Base-Base interactions energy: -299.829 where: short stacking energy: -134.502 Base-Backbone interact. energy: -0.276 local terms energy: -142.981631 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 4.930 (S_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: 219 Temperature: 1.250000 Total energy: -437.235521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.235521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.300732 (E_RNA) where: Base-Base interactions energy: -300.283 where: short stacking energy: -137.073 Base-Backbone interact. energy: -1.199 local terms energy: -136.818335 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -418.216547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.216547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.674710 (E_RNA) where: Base-Base interactions energy: -269.485 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.691 local terms energy: -148.498839 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -393.316361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.316361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.001004 (E_RNA) where: Base-Base interactions energy: -261.614 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.251 local terms energy: -138.136045 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -558.198054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192081 (E_RNA) where: Base-Base interactions energy: -372.149 where: short stacking energy: -176.598 Base-Backbone interact. energy: -1.433 local terms energy: -191.609771 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -546.240541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.920236 (E_RNA) where: Base-Base interactions energy: -386.848 where: short stacking energy: -166.518 Base-Backbone interact. energy: 0.667 local terms energy: -166.739591 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 6.680 (S_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: 220 Temperature: 1.000000 Total energy: -560.560389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.555211 (E_RNA) where: Base-Base interactions energy: -374.355 where: short stacking energy: -178.984 Base-Backbone interact. energy: -0.654 local terms energy: -189.546449 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 3.995 (S_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: 220 Temperature: 1.050000 Total energy: -508.488806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.488806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370719 (E_RNA) where: Base-Base interactions energy: -351.337 where: short stacking energy: -166.520 Base-Backbone interact. energy: -1.507 local terms energy: -162.526721 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 6.882 (S_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: 220 Temperature: 1.100000 Total energy: -512.659903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.659903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.959776 (E_RNA) where: Base-Base interactions energy: -351.451 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.079 local terms energy: -161.429910 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -481.519745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.519745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.761822 (E_RNA) where: Base-Base interactions energy: -324.580 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.802 local terms energy: -160.379716 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -464.626132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.626132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.028737 (E_RNA) where: Base-Base interactions energy: -309.384 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.767 local terms energy: -154.878264 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -429.518227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.518227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.498757 (E_RNA) where: Base-Base interactions energy: -292.210 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.153 local terms energy: -144.136007 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -431.954965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.954965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.737771 (E_RNA) where: Base-Base interactions energy: -275.247 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.191 local terms energy: -157.299747 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -408.381489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.381489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.537203 (E_RNA) where: Base-Base interactions energy: -272.118 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.309 local terms energy: -136.110015 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -562.528291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764038 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -175.179 Base-Backbone interact. energy: -1.034 local terms energy: -182.505623 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -545.060581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.060581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953024 (E_RNA) where: Base-Base interactions energy: -356.260 where: short stacking energy: -175.779 Base-Backbone interact. energy: 0.214 local terms energy: -193.906818 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -533.166851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.166851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.455433 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.701 local terms energy: -171.165096 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -534.560863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.560863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.180073 (E_RNA) where: Base-Base interactions energy: -361.712 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.008 local terms energy: -173.459340 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -502.804280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.078106 (E_RNA) where: Base-Base interactions energy: -338.413 where: short stacking energy: -149.166 Base-Backbone interact. energy: -1.917 local terms energy: -169.748792 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -489.042424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.042424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.636212 (E_RNA) where: Base-Base interactions energy: -317.416 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.179 local terms energy: -172.041358 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -474.375686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.375686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.167172 (E_RNA) where: Base-Base interactions energy: -338.602 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.437 local terms energy: -141.128938 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -414.548369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.548369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.105728 (E_RNA) where: Base-Base interactions energy: -271.577 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.131 local terms energy: -143.397438 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -456.342405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.342405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.237031 (E_RNA) where: Base-Base interactions energy: -313.028 where: short stacking energy: -145.512 Base-Backbone interact. energy: -0.318 local terms energy: -150.890579 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -394.178509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.744661 (E_RNA) where: Base-Base interactions energy: -262.350 where: short stacking energy: -106.869 Base-Backbone interact. energy: -2.942 local terms energy: -129.452483 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -552.860832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062565 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -178.961 Base-Backbone interact. energy: -0.290 local terms energy: -188.652334 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -540.542602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.542602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.043019 (E_RNA) where: Base-Base interactions energy: -373.582 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.074 local terms energy: -174.387191 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -527.006326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.006326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.606417 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -160.453 Base-Backbone interact. energy: 1.577 local terms energy: -178.814439 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -54.482 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -522.352487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.352487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466628 (E_RNA) where: Base-Base interactions energy: -357.389 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.493 local terms energy: -164.584723 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -517.722481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.722481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.341754 (E_RNA) where: Base-Base interactions energy: -358.379 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.011 local terms energy: -162.951930 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -482.504451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.504451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.139626 (E_RNA) where: Base-Base interactions energy: -327.264 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.154 local terms energy: -158.721442 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 3.635 (S_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: 222 Temperature: 1.200000 Total energy: -460.373037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.373037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513430 (E_RNA) where: Base-Base interactions energy: -313.229 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.025 local terms energy: -150.259865 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -407.691592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.691592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.609191 (E_RNA) where: Base-Base interactions energy: -263.821 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.332 local terms energy: -144.456971 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -377.269446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.269446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789223 (E_RNA) where: Base-Base interactions energy: -242.286 where: short stacking energy: -102.004 Base-Backbone interact. energy: -0.520 local terms energy: -135.982386 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -409.650934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.650934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729709 (E_RNA) where: Base-Base interactions energy: -276.068 where: short stacking energy: -122.416 Base-Backbone interact. energy: -0.162 local terms energy: -140.500372 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. 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: -554.590663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.582110 (E_RNA) where: Base-Base interactions energy: -391.534 where: short stacking energy: -177.620 Base-Backbone interact. energy: -0.061 local terms energy: -171.986764 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -533.637584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.637584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019048 (E_RNA) where: Base-Base interactions energy: -363.805 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.006 local terms energy: -174.208239 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -526.697387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.697387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732758 (E_RNA) where: Base-Base interactions energy: -372.499 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.505 local terms energy: -157.728949 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -533.167524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.519797 (E_RNA) where: Base-Base interactions energy: -370.872 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.228 local terms energy: -162.420648 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -490.259891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.259891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.691413 (E_RNA) where: Base-Base interactions energy: -336.318 where: short stacking energy: -149.632 Base-Backbone interact. energy: 0.097 local terms energy: -161.470699 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -495.292333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.292333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.800872 (E_RNA) where: Base-Base interactions energy: -334.827 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.875 local terms energy: -161.099327 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -459.232956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.232956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.610825 (E_RNA) where: Base-Base interactions energy: -313.529 where: short stacking energy: -140.081 Base-Backbone interact. energy: -1.319 local terms energy: -151.763356 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -420.879413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.879413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.169133 (E_RNA) where: Base-Base interactions energy: -280.534 where: short stacking energy: -112.653 Base-Backbone interact. energy: -0.552 local terms energy: -140.083518 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -393.432206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.432206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.007088 (E_RNA) where: Base-Base interactions energy: -256.829 where: short stacking energy: -111.885 Base-Backbone interact. energy: -0.104 local terms energy: -138.074436 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -390.165773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.165773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.474358 (E_RNA) where: Base-Base interactions energy: -270.004 where: short stacking energy: -112.087 Base-Backbone interact. energy: 2.784 local terms energy: -127.254720 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -537.334388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.334388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642507 (E_RNA) where: Base-Base interactions energy: -369.290 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.680 local terms energy: -171.671940 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -544.191570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398999 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -178.794 Base-Backbone interact. energy: 0.151 local terms energy: -175.820831 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 7.207 (S_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: 224 Temperature: 1.000000 Total energy: -537.395527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.395527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.019981 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.006 local terms energy: -169.365310 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -522.181048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.181048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.042574 (E_RNA) where: Base-Base interactions energy: -357.804 where: short stacking energy: -156.110 Base-Backbone interact. energy: 0.719 local terms energy: -168.957423 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -482.983491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.983491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.758612 (E_RNA) where: Base-Base interactions energy: -327.203 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.017 local terms energy: -165.538997 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 9.775 (S_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: 224 Temperature: 1.150000 Total energy: -487.904600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.904600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.653509 (E_RNA) where: Base-Base interactions energy: -332.262 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.501 local terms energy: -158.891340 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 3.749 (S_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: 224 Temperature: 1.200000 Total energy: -468.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.773848 (E_RNA) where: Base-Base interactions energy: -322.533 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.023 local terms energy: -147.218356 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 1.542 (S_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: -445.335054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.335054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.985315 (E_RNA) where: Base-Base interactions energy: -306.849 where: short stacking energy: -143.996 Base-Backbone interact. energy: 1.274 local terms energy: -146.409925 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 6.650 (S_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: 224 Temperature: 1.300000 Total energy: -425.176060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.176060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.935407 (E_RNA) where: Base-Base interactions energy: -284.026 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.955 local terms energy: -140.954636 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -364.702410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.702410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.998686 (E_RNA) where: Base-Base interactions energy: -249.283 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.043 local terms energy: -117.673212 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -537.945132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.945132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030606 (E_RNA) where: Base-Base interactions energy: -359.037 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.330 local terms energy: -183.663629 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -543.389813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.389813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.770025 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -156.429 Base-Backbone interact. energy: 0.634 local terms energy: -165.937348 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -532.819946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.017155 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.430 local terms energy: -166.575924 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -495.648245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.648245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.470127 (E_RNA) where: Base-Base interactions energy: -339.249 where: short stacking energy: -152.394 Base-Backbone interact. energy: 0.240 local terms energy: -161.461101 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 4.822 (S_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: 225 Temperature: 1.100000 Total energy: -472.068644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.068644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.490861 (E_RNA) where: Base-Base interactions energy: -316.140 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.762 local terms energy: -160.588626 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -475.639178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.639178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.787946 (E_RNA) where: Base-Base interactions energy: -305.156 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.441 local terms energy: -170.190705 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -458.516558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.516558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.255897 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -145.141 Base-Backbone interact. energy: 0.947 local terms energy: -140.111232 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -438.039904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.039904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.049693 (E_RNA) where: Base-Base interactions energy: -287.429 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.308 local terms energy: -154.313138 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -415.802269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.802269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.929474 (E_RNA) where: Base-Base interactions energy: -271.928 where: short stacking energy: -126.127 Base-Backbone interact. energy: -1.496 local terms energy: -146.506181 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -408.449321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.449321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.929447 (E_RNA) where: Base-Base interactions energy: -291.995 where: short stacking energy: -129.497 Base-Backbone interact. energy: -0.380 local terms energy: -118.554405 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -565.312787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.312787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623211 (E_RNA) where: Base-Base interactions energy: -380.406 where: short stacking energy: -169.194 Base-Backbone interact. energy: 0.170 local terms energy: -185.387482 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -547.815164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.815164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.681444 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -170.049 Base-Backbone interact. energy: 0.293 local terms energy: -170.897885 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -531.994419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.994419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.210748 (E_RNA) where: Base-Base interactions energy: -365.077 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.796 local terms energy: -174.337645 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -521.926825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.926825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728407 (E_RNA) where: Base-Base interactions energy: -353.024 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.011 local terms energy: -172.693353 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -470.871555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.871555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.867081 (E_RNA) where: Base-Base interactions energy: -316.588 where: short stacking energy: -137.190 Base-Backbone interact. energy: -0.353 local terms energy: -154.925827 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.996 (S_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: 226 Temperature: 1.150000 Total energy: -473.629217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.629217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.250279 (E_RNA) where: Base-Base interactions energy: -334.749 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.266 local terms energy: -144.235052 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -458.742584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.742584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.519093 (E_RNA) where: Base-Base interactions energy: -328.519 where: short stacking energy: -149.407 Base-Backbone interact. energy: -1.330 local terms energy: -134.670143 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -452.683376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.683376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.403920 (E_RNA) where: Base-Base interactions energy: -306.125 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.567 local terms energy: -149.712276 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -401.415706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.415706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.761122 (E_RNA) where: Base-Base interactions energy: -278.315 where: short stacking energy: -124.432 Base-Backbone interact. energy: -0.343 local terms energy: -124.103757 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -378.641007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.641007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.411562 (E_RNA) where: Base-Base interactions energy: -241.482 where: short stacking energy: -97.289 Base-Backbone interact. energy: -0.488 local terms energy: -140.440890 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -552.139133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.998297 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.297 local terms energy: -166.967728 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -554.842812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260735 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -167.738 Base-Backbone interact. energy: 0.343 local terms energy: -174.087562 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -527.145381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.145381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165250 (E_RNA) where: Base-Base interactions energy: -349.313 where: short stacking energy: -172.655 Base-Backbone interact. energy: -1.942 local terms energy: -185.910365 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -56.552 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -522.997648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.213697 (E_RNA) where: Base-Base interactions energy: -340.079 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.015 local terms energy: -184.118868 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -482.416756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.416756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.684979 (E_RNA) where: Base-Base interactions energy: -321.620 where: short stacking energy: -148.399 Base-Backbone interact. energy: -0.787 local terms energy: -160.277696 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -473.174387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.174387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.348566 (E_RNA) where: Base-Base interactions energy: -332.130 where: short stacking energy: -136.988 Base-Backbone interact. energy: -0.554 local terms energy: -145.664631 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -463.864361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.864361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.769791 (E_RNA) where: Base-Base interactions energy: -317.049 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.234 local terms energy: -150.486435 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -439.410666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.410666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.969881 (E_RNA) where: Base-Base interactions energy: -297.123 where: short stacking energy: -122.765 Base-Backbone interact. energy: -0.592 local terms energy: -146.255356 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -422.557941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.557941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.799580 (E_RNA) where: Base-Base interactions energy: -263.232 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.437 local terms energy: -162.130760 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -361.462634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.462634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.963549 (E_RNA) where: Base-Base interactions energy: -232.639 where: short stacking energy: -94.795 Base-Backbone interact. energy: 1.649 local terms energy: -130.973329 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -551.942890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713619 (E_RNA) where: Base-Base interactions energy: -369.438 where: short stacking energy: -166.886 Base-Backbone interact. energy: 0.245 local terms energy: -187.520256 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 4.771 (S_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: 228 Temperature: 0.950000 Total energy: -548.379379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.051636 (E_RNA) where: Base-Base interactions energy: -373.003 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.504 local terms energy: -175.545058 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -521.884832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212124 (E_RNA) where: Base-Base interactions energy: -349.675 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.007 local terms energy: -173.530455 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -518.452955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.452955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.797539 (E_RNA) where: Base-Base interactions energy: -348.210 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.009 local terms energy: -173.578276 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -509.447211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.447211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836802 (E_RNA) where: Base-Base interactions energy: -339.700 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.716 local terms energy: -169.420364 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -478.307742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.307742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.553104 (E_RNA) where: Base-Base interactions energy: -336.201 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.089 local terms energy: -149.262895 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -442.315018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.315018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.051124 (E_RNA) where: Base-Base interactions energy: -310.538 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.292 local terms energy: -137.221943 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -451.003872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.003872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.587104 (E_RNA) where: Base-Base interactions energy: -304.156 where: short stacking energy: -141.444 Base-Backbone interact. energy: -1.102 local terms energy: -151.328743 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 5.583 (S_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: 228 Temperature: 1.300000 Total energy: -402.299098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.299098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.708426 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.425 local terms energy: -136.346206 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -371.570451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.570451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.680964 (E_RNA) where: Base-Base interactions energy: -242.278 where: short stacking energy: -103.540 Base-Backbone interact. energy: -1.156 local terms energy: -129.247556 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -536.765233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.983141 (E_RNA) where: Base-Base interactions energy: -354.593 where: short stacking energy: -160.927 Base-Backbone interact. energy: -1.141 local terms energy: -185.249210 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -553.743614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985763 (E_RNA) where: Base-Base interactions energy: -382.294 where: short stacking energy: -186.450 Base-Backbone interact. energy: -0.938 local terms energy: -170.753764 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -55.229 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -523.933930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.933930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.579626 (E_RNA) where: Base-Base interactions energy: -352.171 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.600 local terms energy: -171.809213 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -499.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.536668 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.890 local terms energy: -153.973114 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -506.904012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.904012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.034352 (E_RNA) where: Base-Base interactions energy: -341.729 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.017 local terms energy: -173.288984 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -466.799135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.799135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.709592 (E_RNA) where: Base-Base interactions energy: -318.078 where: short stacking energy: -150.201 Base-Backbone interact. energy: -1.412 local terms energy: -152.219232 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -455.333772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.333772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.807573 (E_RNA) where: Base-Base interactions energy: -309.285 where: short stacking energy: -139.731 Base-Backbone interact. energy: -0.886 local terms energy: -148.636340 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -438.974705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.974705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.604315 (E_RNA) where: Base-Base interactions energy: -297.929 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.772 local terms energy: -140.903881 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -435.249358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.249358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.346568 (E_RNA) where: Base-Base interactions energy: -299.491 where: short stacking energy: -129.619 Base-Backbone interact. energy: -0.525 local terms energy: -141.330588 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -397.801849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.801849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.557756 (E_RNA) where: Base-Base interactions energy: -267.119 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.129 local terms energy: -131.310079 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -560.474641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.474641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652004 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.080 local terms energy: -178.857090 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -54.335 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -529.152292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.152292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.916219 (E_RNA) where: Base-Base interactions energy: -353.218 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.659 local terms energy: -182.039132 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 6.764 (S_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: 230 Temperature: 1.000000 Total energy: -523.839702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.839702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.272699 (E_RNA) where: Base-Base interactions energy: -348.935 where: short stacking energy: -156.983 Base-Backbone interact. energy: 0.845 local terms energy: -176.182649 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -512.014947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.014947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.731129 (E_RNA) where: Base-Base interactions energy: -351.051 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.742 local terms energy: -161.938810 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -517.908423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.908423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.100280 (E_RNA) where: Base-Base interactions energy: -356.482 where: short stacking energy: -178.450 Base-Backbone interact. energy: -1.569 local terms energy: -163.048806 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -466.121408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.121408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.628025 (E_RNA) where: Base-Base interactions energy: -308.189 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.690 local terms energy: -160.748258 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -439.194278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.194278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.297906 (E_RNA) where: Base-Base interactions energy: -289.772 where: short stacking energy: -131.450 Base-Backbone interact. energy: -0.406 local terms energy: -150.120344 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -451.137065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.137065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.057007 (E_RNA) where: Base-Base interactions energy: -314.596 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.478 local terms energy: -143.983289 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 7.920 (S_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: 230 Temperature: 1.300000 Total energy: -394.109658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.109658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.753222 (E_RNA) where: Base-Base interactions energy: -259.986 where: short stacking energy: -115.120 Base-Backbone interact. energy: 0.336 local terms energy: -139.103069 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -398.307670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.307670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.755380 (E_RNA) where: Base-Base interactions energy: -276.068 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.226 local terms energy: -135.460886 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 13.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -561.865961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.865961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230702 (E_RNA) where: Base-Base interactions energy: -385.625 where: short stacking energy: -183.470 Base-Backbone interact. energy: -0.102 local terms energy: -176.503435 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -544.188850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.210502 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.581 local terms energy: -175.068731 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -512.245547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.245547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.659990 (E_RNA) where: Base-Base interactions energy: -349.410 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.257 local terms energy: -167.993378 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -503.199876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.199876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.470689 (E_RNA) where: Base-Base interactions energy: -339.250 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.737 local terms energy: -164.483958 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -494.279253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.279253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.752057 (E_RNA) where: Base-Base interactions energy: -326.437 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.777 local terms energy: -167.538185 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -482.539679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.539679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.051161 (E_RNA) where: Base-Base interactions energy: -331.856 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.764 local terms energy: -153.430534 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -421.428026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.428026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.363913 (E_RNA) where: Base-Base interactions energy: -281.189 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.186 local terms energy: -140.988188 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -438.796697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.796697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.006700 (E_RNA) where: Base-Base interactions energy: -306.311 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.834 local terms energy: -138.861869 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -355.649509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.649509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.860855 (E_RNA) where: Base-Base interactions energy: -242.371 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.932 local terms energy: -116.558143 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -380.662279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.662279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.284958 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -126.991 Base-Backbone interact. energy: -0.344 local terms energy: -127.973689 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 8.623 (S_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: 232 Temperature: 0.900000 Total energy: -541.958266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.958266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084432 (E_RNA) where: Base-Base interactions energy: -359.162 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.820 local terms energy: -183.102902 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -546.292316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862611 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.002 local terms energy: -169.409298 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -505.980024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.980024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.229794 (E_RNA) where: Base-Base interactions energy: -333.559 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.602 local terms energy: -173.068792 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -507.255951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.255951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.622596 (E_RNA) where: Base-Base interactions energy: -354.078 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.525 local terms energy: -157.019313 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -474.635892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.635892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.817781 (E_RNA) where: Base-Base interactions energy: -306.598 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.183 local terms energy: -173.037266 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -497.345622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.345622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.300260 (E_RNA) where: Base-Base interactions energy: -342.230 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.360 local terms energy: -158.710625 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 3.955 (S_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: 232 Temperature: 1.200000 Total energy: -472.652019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.652019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.990727 (E_RNA) where: Base-Base interactions energy: -326.851 where: short stacking energy: -139.232 Base-Backbone interact. energy: 1.383 local terms energy: -155.522749 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -401.684186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.684186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.026157 (E_RNA) where: Base-Base interactions energy: -273.289 where: short stacking energy: -122.948 Base-Backbone interact. energy: -1.063 local terms energy: -127.674155 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -386.128284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.128284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.586858 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.788 local terms energy: -129.626399 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -351.531438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.531438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.935030 (E_RNA) where: Base-Base interactions energy: -225.898 where: short stacking energy: -94.215 Base-Backbone interact. energy: -0.189 local terms energy: -127.848594 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -547.774955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.154890 (E_RNA) where: Base-Base interactions energy: -366.134 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.927 local terms energy: -181.093648 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -550.683174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862127 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.221 local terms energy: -184.998967 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -519.599320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.599320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.974034 (E_RNA) where: Base-Base interactions energy: -355.813 where: short stacking energy: -147.926 Base-Backbone interact. energy: 1.035 local terms energy: -165.196789 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -498.212269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.569855 (E_RNA) where: Base-Base interactions energy: -352.380 where: short stacking energy: -157.948 Base-Backbone interact. energy: 3.184 local terms energy: -155.374358 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -496.330420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.330420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.708210 (E_RNA) where: Base-Base interactions energy: -328.104 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.354 local terms energy: -171.250601 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -498.766281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.766281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.757557 (E_RNA) where: Base-Base interactions energy: -332.784 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.069 local terms energy: -169.904609 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 3.991 (S_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: 233 Temperature: 1.200000 Total energy: -475.181223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.181223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.139918 (E_RNA) where: Base-Base interactions energy: -330.869 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.223 local terms energy: -153.048103 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -422.340079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.340079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.696170 (E_RNA) where: Base-Base interactions energy: -273.954 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.291 local terms energy: -148.450869 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -378.950323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.950323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.169502 (E_RNA) where: Base-Base interactions energy: -247.229 where: short stacking energy: -111.614 Base-Backbone interact. energy: -2.063 local terms energy: -134.877480 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -351.800417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.800417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.539065 (E_RNA) where: Base-Base interactions energy: -235.008 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.035 local terms energy: -118.496357 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -568.934150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.934150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022607 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.098 local terms energy: -191.384256 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -532.103498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.103498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.522619 (E_RNA) where: Base-Base interactions energy: -346.107 where: short stacking energy: -161.750 Base-Backbone interact. energy: 0.396 local terms energy: -186.811839 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -517.932201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.932201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386820 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.063 local terms energy: -161.908775 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -517.507027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.507027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.745849 (E_RNA) where: Base-Base interactions energy: -350.267 where: short stacking energy: -169.853 Base-Backbone interact. energy: -1.264 local terms energy: -173.215123 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -472.936621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.936621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.568872 (E_RNA) where: Base-Base interactions energy: -322.780 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.092 local terms energy: -153.697846 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 3.632 (S_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: 234 Temperature: 1.150000 Total energy: -497.064458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.064458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.303399 (E_RNA) where: Base-Base interactions energy: -335.835 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.605 local terms energy: -164.864038 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -469.195257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.195257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.620642 (E_RNA) where: Base-Base interactions energy: -323.761 where: short stacking energy: -147.995 Base-Backbone interact. energy: 1.202 local terms energy: -154.060786 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -417.062334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.062334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.782618 (E_RNA) where: Base-Base interactions energy: -283.106 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.213 local terms energy: -134.463575 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -364.399999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.131524 (E_RNA) where: Base-Base interactions energy: -240.523 where: short stacking energy: -112.356 Base-Backbone interact. energy: -0.224 local terms energy: -126.384644 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -364.257931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.257931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.772112 (E_RNA) where: Base-Base interactions energy: -240.012 where: short stacking energy: -115.619 Base-Backbone interact. energy: -0.196 local terms energy: -129.563570 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -557.417573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.417573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567713 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.640 local terms energy: -180.491275 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -534.087276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.612581 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.053 local terms energy: -168.591207 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -534.851382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570242 (E_RNA) where: Base-Base interactions energy: -359.291 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.080 local terms energy: -176.198883 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -523.003198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.003198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.675305 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.397 local terms energy: -173.377899 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 5.672 (S_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: 235 Temperature: 1.100000 Total energy: -498.289828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.289828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.264903 (E_RNA) where: Base-Base interactions energy: -340.295 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.199 local terms energy: -160.771453 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 2.975 (S_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: 235 Temperature: 1.150000 Total energy: -488.083358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.083358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.590327 (E_RNA) where: Base-Base interactions energy: -332.494 where: short stacking energy: -157.224 Base-Backbone interact. energy: 0.108 local terms energy: -162.204614 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -474.016055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.016055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.452807 (E_RNA) where: Base-Base interactions energy: -327.409 where: short stacking energy: -142.172 Base-Backbone interact. energy: 0.100 local terms energy: -153.143588 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -391.661851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.965747 (E_RNA) where: Base-Base interactions energy: -263.883 where: short stacking energy: -130.660 Base-Backbone interact. energy: -1.153 local terms energy: -131.930386 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -384.226987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.226987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667691 (E_RNA) where: Base-Base interactions energy: -242.422 where: short stacking energy: -112.675 Base-Backbone interact. energy: 0.594 local terms energy: -147.838797 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -348.936673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.936673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.190155 (E_RNA) where: Base-Base interactions energy: -245.000 where: short stacking energy: -112.237 Base-Backbone interact. energy: 0.321 local terms energy: -110.511620 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -545.694874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.694874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.062629 (E_RNA) where: Base-Base interactions energy: -366.401 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.101 local terms energy: -181.560485 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -548.422950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.422950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211196 (E_RNA) where: Base-Base interactions energy: -367.729 where: short stacking energy: -177.534 Base-Backbone interact. energy: -0.332 local terms energy: -181.149492 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -54.451 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -529.746716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.746716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.134045 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.009 local terms energy: -173.168572 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -513.831897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.831897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.317211 (E_RNA) where: Base-Base interactions energy: -346.956 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.185 local terms energy: -171.175824 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -505.729086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.729086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.502329 (E_RNA) where: Base-Base interactions energy: -342.392 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.061 local terms energy: -172.049092 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -496.682676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.059903 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.017 local terms energy: -160.578634 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -453.433599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.433599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.660775 (E_RNA) where: Base-Base interactions energy: -315.111 where: short stacking energy: -140.224 Base-Backbone interact. energy: 0.008 local terms energy: -142.558589 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -416.955030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.955030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.335404 (E_RNA) where: Base-Base interactions energy: -268.904 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.210 local terms energy: -150.221437 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -404.177828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.177828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.909765 (E_RNA) where: Base-Base interactions energy: -269.593 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.690 local terms energy: -135.626436 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -330.818902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.818902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.486962 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -96.235 Base-Backbone interact. energy: 2.042 local terms energy: -119.859146 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -534.725014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.725014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.379668 (E_RNA) where: Base-Base interactions energy: -377.310 where: short stacking energy: -170.433 Base-Backbone interact. energy: 2.078 local terms energy: -160.146789 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -550.265763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.265763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427504 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -176.269 Base-Backbone interact. energy: -0.114 local terms energy: -174.803812 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -545.849895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.849895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.006490 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -183.745 Base-Backbone interact. energy: -1.012 local terms energy: -178.632884 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -522.081393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.081393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.644152 (E_RNA) where: Base-Base interactions energy: -358.288 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.003 local terms energy: -168.352871 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -487.429713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.429713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.330645 (E_RNA) where: Base-Base interactions energy: -344.114 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.246 local terms energy: -150.970604 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -489.371830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.371830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.171105 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.221 local terms energy: -162.304237 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -431.166887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.166887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.209738 (E_RNA) where: Base-Base interactions energy: -280.405 where: short stacking energy: -130.417 Base-Backbone interact. energy: -0.259 local terms energy: -157.545842 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -427.179626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.179626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.746108 (E_RNA) where: Base-Base interactions energy: -287.084 where: short stacking energy: -121.534 Base-Backbone interact. energy: -0.982 local terms energy: -139.679372 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -417.903939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.903939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.233384 (E_RNA) where: Base-Base interactions energy: -274.776 where: short stacking energy: -130.947 Base-Backbone interact. energy: -0.150 local terms energy: -144.307083 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -363.151957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.151957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.582370 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.267 local terms energy: -134.202122 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -556.099488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.790038 (E_RNA) where: Base-Base interactions energy: -366.269 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.095 local terms energy: -190.425515 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -544.912836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.734422 (E_RNA) where: Base-Base interactions energy: -362.886 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.169 local terms energy: -183.679864 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -546.432272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.432272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215822 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.257 local terms energy: -170.399109 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 3.784 (S_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: 238 Temperature: 1.050000 Total energy: -512.926036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.926036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.633170 (E_RNA) where: Base-Base interactions energy: -348.987 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.039 local terms energy: -164.606834 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -505.441461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.485995 (E_RNA) where: Base-Base interactions energy: -356.786 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.685 local terms energy: -153.014955 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -483.310472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.310472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.504845 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -152.178 Base-Backbone interact. energy: 1.962 local terms energy: -160.857553 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -437.598597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.598597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.135477 (E_RNA) where: Base-Base interactions energy: -277.912 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.829 local terms energy: -159.394863 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -447.924360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.924360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.636592 (E_RNA) where: Base-Base interactions energy: -312.336 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.618 local terms energy: -142.682717 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -390.820854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.820854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.765993 (E_RNA) where: Base-Base interactions energy: -251.846 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.313 local terms energy: -141.606820 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 2.945 (S_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: 238 Temperature: 1.350000 Total energy: -407.404898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.404898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.827223 (E_RNA) where: Base-Base interactions energy: -260.996 where: short stacking energy: -121.301 Base-Backbone interact. energy: -1.202 local terms energy: -145.629260 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -567.286566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.465829 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.491 local terms energy: -161.982661 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -541.911129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.911129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358364 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.040 local terms energy: -181.027532 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -544.760454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.117626 (E_RNA) where: Base-Base interactions energy: -372.282 where: short stacking energy: -176.190 Base-Backbone interact. energy: -0.338 local terms energy: -175.498334 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -517.533557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.533557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393859 (E_RNA) where: Base-Base interactions energy: -353.439 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.583 local terms energy: -168.371703 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -506.657166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.657166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.358995 (E_RNA) where: Base-Base interactions energy: -342.957 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.014 local terms energy: -164.388670 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -467.346698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.346698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.894892 (E_RNA) where: Base-Base interactions energy: -318.295 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.428 local terms energy: -162.171507 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -444.330760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.330760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594921 (E_RNA) where: Base-Base interactions energy: -309.033 where: short stacking energy: -122.515 Base-Backbone interact. energy: -1.571 local terms energy: -133.990920 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -418.934264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.934264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.502605 (E_RNA) where: Base-Base interactions energy: -287.650 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.159 local terms energy: -135.693246 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -379.228153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.228153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.013465 (E_RNA) where: Base-Base interactions energy: -258.986 where: short stacking energy: -112.041 Base-Backbone interact. energy: -0.257 local terms energy: -121.770761 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -418.054348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.054348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.803938 (E_RNA) where: Base-Base interactions energy: -270.302 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.398 local terms energy: -148.104235 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -565.391102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804609 (E_RNA) where: Base-Base interactions energy: -382.086 where: short stacking energy: -172.266 Base-Backbone interact. energy: -1.101 local terms energy: -182.617573 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -550.198750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559990 (E_RNA) where: Base-Base interactions energy: -372.660 where: short stacking energy: -156.243 Base-Backbone interact. energy: -1.201 local terms energy: -177.698294 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -540.155070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.155070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771534 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.071 local terms energy: -184.709475 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -499.630668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.630668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.109097 (E_RNA) where: Base-Base interactions energy: -346.121 where: short stacking energy: -153.427 Base-Backbone interact. energy: -1.095 local terms energy: -156.893067 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -475.604489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.604489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713376 (E_RNA) where: Base-Base interactions energy: -315.810 where: short stacking energy: -147.408 Base-Backbone interact. energy: 0.733 local terms energy: -173.636888 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 13.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -482.118400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.401330 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.398 local terms energy: -156.887077 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -448.054783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.054783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.651396 (E_RNA) where: Base-Base interactions energy: -302.932 where: short stacking energy: -134.187 Base-Backbone interact. energy: -0.354 local terms energy: -146.365793 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -458.852599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.852599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.518250 (E_RNA) where: Base-Base interactions energy: -311.898 where: short stacking energy: -135.615 Base-Backbone interact. energy: -0.199 local terms energy: -150.421339 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -402.377562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.377562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.960569 (E_RNA) where: Base-Base interactions energy: -273.098 where: short stacking energy: -118.090 Base-Backbone interact. energy: -1.683 local terms energy: -128.179871 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -377.997111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.997111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.221130 (E_RNA) where: Base-Base interactions energy: -253.901 where: short stacking energy: -106.931 Base-Backbone interact. energy: -0.954 local terms energy: -124.366609 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -554.048695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082428 (E_RNA) where: Base-Base interactions energy: -376.246 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.980 local terms energy: -177.855800 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -546.202434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.202434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.842350 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.082 local terms energy: -171.073703 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -526.116323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.116323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.656435 (E_RNA) where: Base-Base interactions energy: -360.745 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.343 local terms energy: -169.568800 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -509.291788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.291788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.589613 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.685 local terms energy: -164.210353 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -498.579330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.579330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.921895 (E_RNA) where: Base-Base interactions energy: -339.198 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.596 local terms energy: -166.127862 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -445.246440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.246440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.452337 (E_RNA) where: Base-Base interactions energy: -293.117 where: short stacking energy: -140.622 Base-Backbone interact. energy: 0.024 local terms energy: -152.359142 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -448.773922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.773922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.254526 (E_RNA) where: Base-Base interactions energy: -294.259 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.296 local terms energy: -154.700207 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -449.195774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.195774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.831732 (E_RNA) where: Base-Base interactions energy: -302.295 where: short stacking energy: -133.487 Base-Backbone interact. energy: 1.560 local terms energy: -150.097322 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -450.107759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.107759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.642916 (E_RNA) where: Base-Base interactions energy: -315.893 where: short stacking energy: -139.195 Base-Backbone interact. energy: 1.191 local terms energy: -139.940305 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -413.209318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.209318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.795100 (E_RNA) where: Base-Base interactions energy: -277.235 where: short stacking energy: -121.421 Base-Backbone interact. energy: -1.084 local terms energy: -135.476647 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -548.718568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.718568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307790 (E_RNA) where: Base-Base interactions energy: -364.961 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.843 local terms energy: -183.503959 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -543.086189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.086189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.763593 (E_RNA) where: Base-Base interactions energy: -368.108 where: short stacking energy: -170.897 Base-Backbone interact. energy: -1.703 local terms energy: -173.952530 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -545.610209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.610209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.092086 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.335 local terms energy: -168.463891 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -507.874650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.291902 (E_RNA) where: Base-Base interactions energy: -354.147 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.400 local terms energy: -157.745456 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -500.841405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.841405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.564230 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -157.091 Base-Backbone interact. energy: 0.166 local terms energy: -152.444497 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 7.723 (S_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: 242 Temperature: 1.150000 Total energy: -453.648883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.648883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.152540 (E_RNA) where: Base-Base interactions energy: -303.105 where: short stacking energy: -130.749 Base-Backbone interact. energy: -0.358 local terms energy: -150.689062 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -445.577074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.577074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.434956 (E_RNA) where: Base-Base interactions energy: -294.621 where: short stacking energy: -123.681 Base-Backbone interact. energy: 0.286 local terms energy: -152.100068 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -437.915858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.915858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.615564 (E_RNA) where: Base-Base interactions energy: -276.412 where: short stacking energy: -110.355 Base-Backbone interact. energy: -0.109 local terms energy: -162.094669 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -444.271361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.271361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296802 (E_RNA) where: Base-Base interactions energy: -305.294 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.930 local terms energy: -142.072153 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -406.338566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.338566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.056381 (E_RNA) where: Base-Base interactions energy: -270.203 where: short stacking energy: -115.071 Base-Backbone interact. energy: 0.819 local terms energy: -137.672611 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -554.271034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.271034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.460436 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -174.109 Base-Backbone interact. energy: -0.605 local terms energy: -189.739581 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -548.612786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.612786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801520 (E_RNA) where: Base-Base interactions energy: -377.023 where: short stacking energy: -176.172 Base-Backbone interact. energy: -0.021 local terms energy: -174.757156 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -514.720494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.720494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.812870 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.700 local terms energy: -166.813503 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -510.278509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.278509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.558277 (E_RNA) where: Base-Base interactions energy: -348.982 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.230 local terms energy: -166.346164 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -492.809046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.809046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.311411 (E_RNA) where: Base-Base interactions energy: -332.648 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.006 local terms energy: -168.658032 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -446.631535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.631535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.934201 (E_RNA) where: Base-Base interactions energy: -298.506 where: short stacking energy: -121.772 Base-Backbone interact. energy: -1.303 local terms energy: -147.125083 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -437.613456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.613456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.770239 (E_RNA) where: Base-Base interactions energy: -292.298 where: short stacking energy: -121.003 Base-Backbone interact. energy: -0.331 local terms energy: -147.140597 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -421.801262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.801262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.164861 (E_RNA) where: Base-Base interactions energy: -274.736 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.926 local terms energy: -148.502672 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -401.006710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.006710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.420758 (E_RNA) where: Base-Base interactions energy: -283.553 where: short stacking energy: -129.924 Base-Backbone interact. energy: -0.263 local terms energy: -117.604851 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -401.314927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.314927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.704061 (E_RNA) where: Base-Base interactions energy: -282.590 where: short stacking energy: -128.900 Base-Backbone interact. energy: -0.256 local terms energy: -118.858742 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -554.051555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.051555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489104 (E_RNA) where: Base-Base interactions energy: -360.507 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.596 local terms energy: -193.386104 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -539.898543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.898543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643037 (E_RNA) where: Base-Base interactions energy: -360.111 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.066 local terms energy: -182.466049 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -529.662899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564468 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -164.322 Base-Backbone interact. energy: -1.386 local terms energy: -171.627332 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -507.733997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.733997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353428 (E_RNA) where: Base-Base interactions energy: -347.327 where: short stacking energy: -140.152 Base-Backbone interact. energy: 1.720 local terms energy: -167.746323 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -495.738271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.738271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.870040 (E_RNA) where: Base-Base interactions energy: -347.494 where: short stacking energy: -158.129 Base-Backbone interact. energy: 0.616 local terms energy: -156.992450 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -455.510129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.510129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.586474 (E_RNA) where: Base-Base interactions energy: -299.076 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.248 local terms energy: -156.263432 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -444.326934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.326934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.538199 (E_RNA) where: Base-Base interactions energy: -298.095 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.908 local terms energy: -146.535284 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -470.429528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.429528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.594999 (E_RNA) where: Base-Base interactions energy: -319.939 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.074 local terms energy: -151.581521 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -418.921278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.921278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.911480 (E_RNA) where: Base-Base interactions energy: -272.871 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.281 local terms energy: -146.760050 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -396.131240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.131240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.672417 (E_RNA) where: Base-Base interactions energy: -267.920 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.582 local terms energy: -128.169984 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -558.401551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.401551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.807552 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.378 local terms energy: -186.595404 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -548.040298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.040298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.184051 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -176.598 Base-Backbone interact. energy: -0.660 local terms energy: -175.770724 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -54.155 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -522.298115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.298115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.200461 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.033 local terms energy: -173.241633 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -513.004487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.004487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.418079 (E_RNA) where: Base-Base interactions energy: -344.161 where: short stacking energy: -151.559 Base-Backbone interact. energy: -1.199 local terms energy: -175.058561 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -485.884787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.884787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.432923 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.579 local terms energy: -165.378888 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -445.371042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.371042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.161240 (E_RNA) where: Base-Base interactions energy: -297.956 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.137 local terms energy: -148.068020 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -429.643192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.643192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.001982 (E_RNA) where: Base-Base interactions energy: -287.246 where: short stacking energy: -127.343 Base-Backbone interact. energy: -0.245 local terms energy: -142.511256 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -416.305481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.305481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.952337 (E_RNA) where: Base-Base interactions energy: -280.590 where: short stacking energy: -123.547 Base-Backbone interact. energy: -0.719 local terms energy: -135.642716 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -440.069381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.069381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.586149 (E_RNA) where: Base-Base interactions energy: -300.951 where: short stacking energy: -133.705 Base-Backbone interact. energy: 6.158 local terms energy: -147.794026 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -400.664692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.664692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.809687 (E_RNA) where: Base-Base interactions energy: -256.170 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.182 local terms energy: -145.457069 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -548.238970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.238970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.204390 (E_RNA) where: Base-Base interactions energy: -379.918 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.698 local terms energy: -173.589018 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 5.965 (S_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: 246 Temperature: 0.950000 Total energy: -549.592271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.592271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941086 (E_RNA) where: Base-Base interactions energy: -376.848 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.214 local terms energy: -172.879124 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -527.435369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.435369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.977970 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.062 local terms energy: -167.501396 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -520.767802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.767802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.523309 (E_RNA) where: Base-Base interactions energy: -367.833 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.598 local terms energy: -158.093028 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -476.039600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.039600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.339684 (E_RNA) where: Base-Base interactions energy: -322.193 where: short stacking energy: -140.548 Base-Backbone interact. energy: -2.983 local terms energy: -152.163412 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -495.152373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.152373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.388791 (E_RNA) where: Base-Base interactions energy: -338.303 where: short stacking energy: -139.341 Base-Backbone interact. energy: -1.080 local terms energy: -163.006088 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -440.752958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.752958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.348168 (E_RNA) where: Base-Base interactions energy: -295.810 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.885 local terms energy: -145.653080 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -418.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.610551 (E_RNA) where: Base-Base interactions energy: -273.251 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.711 local terms energy: -144.648578 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -415.338401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.338401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.672436 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -124.405 Base-Backbone interact. energy: -1.322 local terms energy: -148.590728 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -399.162519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.162519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.772387 (E_RNA) where: Base-Base interactions energy: -253.483 where: short stacking energy: -112.972 Base-Backbone interact. energy: -0.366 local terms energy: -145.923302 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -554.083834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.083834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617608 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -166.095 Base-Backbone interact. energy: -1.244 local terms energy: -177.027621 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 4.534 (S_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: 247 Temperature: 0.950000 Total energy: -548.424958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.306550 (E_RNA) where: Base-Base interactions energy: -375.190 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.741 local terms energy: -174.375652 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -533.743217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.743217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077985 (E_RNA) where: Base-Base interactions energy: -358.925 where: short stacking energy: -159.385 Base-Backbone interact. energy: -1.128 local terms energy: -178.025701 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -496.247249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.247249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.383952 (E_RNA) where: Base-Base interactions energy: -350.997 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.872 local terms energy: -150.515336 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -468.863250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.863250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.597475 (E_RNA) where: Base-Base interactions energy: -318.442 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.868 local terms energy: -150.287532 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -490.585102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.585102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.360803 (E_RNA) where: Base-Base interactions energy: -347.629 where: short stacking energy: -155.847 Base-Backbone interact. energy: 0.122 local terms energy: -152.854270 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -429.972720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.972720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.760352 (E_RNA) where: Base-Base interactions energy: -283.322 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.841 local terms energy: -146.597698 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -430.202531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.202531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.281046 (E_RNA) where: Base-Base interactions energy: -278.806 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.308 local terms energy: -152.167557 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -422.888121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.888121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.513081 (E_RNA) where: Base-Base interactions energy: -283.899 where: short stacking energy: -130.353 Base-Backbone interact. energy: -0.793 local terms energy: -139.821818 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 1.625 (S_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: 247 Temperature: 1.350000 Total energy: -386.649113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.692531 (E_RNA) where: Base-Base interactions energy: -256.401 where: short stacking energy: -114.598 Base-Backbone interact. energy: -0.766 local terms energy: -130.526133 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -549.441793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.441793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.760939 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -161.055 Base-Backbone interact. energy: -1.158 local terms energy: -162.078827 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -541.669582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.072135 (E_RNA) where: Base-Base interactions energy: -359.045 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.802 local terms energy: -185.224729 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. 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: -529.607746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.683662 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.852 local terms energy: -166.985678 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -522.202386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.202386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.837939 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.580 local terms energy: -170.201726 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 4.636 (S_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: 248 Temperature: 1.100000 Total energy: -481.147908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.147908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.715058 (E_RNA) where: Base-Base interactions energy: -335.952 where: short stacking energy: -148.648 Base-Backbone interact. energy: 0.321 local terms energy: -157.084315 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 11.567 (S_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: 248 Temperature: 1.150000 Total energy: -471.189882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.189882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.541497 (E_RNA) where: Base-Base interactions energy: -307.018 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.942 local terms energy: -163.581814 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -434.241407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.241407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.004897 (E_RNA) where: Base-Base interactions energy: -289.240 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.009 local terms energy: -145.756172 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -438.248772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.248772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.486472 (E_RNA) where: Base-Base interactions energy: -291.910 where: short stacking energy: -130.254 Base-Backbone interact. energy: -0.211 local terms energy: -146.365476 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -407.706170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.706170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.105190 (E_RNA) where: Base-Base interactions energy: -276.366 where: short stacking energy: -124.822 Base-Backbone interact. energy: -0.937 local terms energy: -131.803028 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -397.086723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.086723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.554333 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.179 local terms energy: -130.793368 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -552.611669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.611669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324144 (E_RNA) where: Base-Base interactions energy: -382.048 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.314 local terms energy: -177.961993 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -535.388917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.388917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149831 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.236 local terms energy: -174.363569 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 7.761 (S_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: 249 Temperature: 1.000000 Total energy: -539.625606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.625606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030742 (E_RNA) where: Base-Base interactions energy: -372.061 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.908 local terms energy: -170.061248 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -522.020568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.020568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.553969 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.008 local terms energy: -163.447999 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -459.245935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.245935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.936992 (E_RNA) where: Base-Base interactions energy: -305.578 where: short stacking energy: -132.895 Base-Backbone interact. energy: -1.776 local terms energy: -162.583297 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 10.691 (S_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: 249 Temperature: 1.150000 Total energy: -453.047838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.047838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.499967 (E_RNA) where: Base-Base interactions energy: -296.860 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.055 local terms energy: -156.585077 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -469.703519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.703519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.147710 (E_RNA) where: Base-Base interactions energy: -312.654 where: short stacking energy: -146.512 Base-Backbone interact. energy: -1.018 local terms energy: -157.476076 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -419.533441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.533441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.730688 (E_RNA) where: Base-Base interactions energy: -290.241 where: short stacking energy: -122.372 Base-Backbone interact. energy: -0.059 local terms energy: -130.430721 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -414.268595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.268595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.798521 (E_RNA) where: Base-Base interactions energy: -278.920 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.141 local terms energy: -135.738437 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -388.611447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.611447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.003707 (E_RNA) where: Base-Base interactions energy: -258.775 where: short stacking energy: -114.924 Base-Backbone interact. energy: 1.399 local terms energy: -132.627730 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -557.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.253076 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -178.988 Base-Backbone interact. energy: -0.734 local terms energy: -170.841170 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -529.837050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.837050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.496420 (E_RNA) where: Base-Base interactions energy: -352.847 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.921 local terms energy: -181.729319 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -524.859782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.859782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081778 (E_RNA) where: Base-Base interactions energy: -349.353 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.176 local terms energy: -179.553387 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -533.846842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.846842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985937 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.438 local terms energy: -179.979994 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -495.890982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.890982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.431997 (E_RNA) where: Base-Base interactions energy: -330.131 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.125 local terms energy: -167.176226 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -460.278138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.278138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.433047 (E_RNA) where: Base-Base interactions energy: -310.458 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.637 local terms energy: -160.337693 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -437.969249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.969249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.365357 (E_RNA) where: Base-Base interactions energy: -290.615 where: short stacking energy: -137.061 Base-Backbone interact. energy: -0.116 local terms energy: -147.634164 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -429.864734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.864734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.529905 (E_RNA) where: Base-Base interactions energy: -290.280 where: short stacking energy: -120.664 Base-Backbone interact. energy: -0.452 local terms energy: -139.798238 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -412.635211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.635211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.725410 (E_RNA) where: Base-Base interactions energy: -275.628 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.328 local terms energy: -137.768925 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -402.639280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.639280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.033312 (E_RNA) where: Base-Base interactions energy: -267.723 where: short stacking energy: -107.041 Base-Backbone interact. energy: -0.727 local terms energy: -134.583208 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -548.698805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.698805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551967 (E_RNA) where: Base-Base interactions energy: -368.932 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.668 local terms energy: -187.951566 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -546.170194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.170194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035005 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -180.363 Base-Backbone interact. energy: -0.422 local terms energy: -170.432885 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 3.865 (S_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: 251 Temperature: 1.000000 Total energy: -526.731594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.731594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.035735 (E_RNA) where: Base-Base interactions energy: -356.795 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.185 local terms energy: -174.055940 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -519.352849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.352849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.921592 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.631 local terms energy: -165.243004 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -500.097278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.097278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.252879 (E_RNA) where: Base-Base interactions energy: -332.992 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.941 local terms energy: -172.320244 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -481.592522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.592522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.700147 (E_RNA) where: Base-Base interactions energy: -324.203 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.739 local terms energy: -164.758488 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -454.973023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.973023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.055315 (E_RNA) where: Base-Base interactions energy: -294.307 where: short stacking energy: -129.623 Base-Backbone interact. energy: 1.447 local terms energy: -163.195121 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -427.548756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.548756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.152792 (E_RNA) where: Base-Base interactions energy: -292.411 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.159 local terms energy: -135.582991 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -386.437889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.437889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.049842 (E_RNA) where: Base-Base interactions energy: -253.424 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.683 local terms energy: -132.942221 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -404.176662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.176662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.265643 (E_RNA) where: Base-Base interactions energy: -274.036 where: short stacking energy: -116.490 Base-Backbone interact. energy: -1.264 local terms energy: -128.966061 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -565.664470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.420128 (E_RNA) where: Base-Base interactions energy: -382.432 where: short stacking energy: -184.042 Base-Backbone interact. energy: -0.976 local terms energy: -187.012367 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: 4.756 (S_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: -543.633066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671051 (E_RNA) where: Base-Base interactions energy: -376.197 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.184 local terms energy: -175.290627 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -535.579918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.644450 (E_RNA) where: Base-Base interactions energy: -369.546 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.737 local terms energy: -166.362278 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -496.249348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.249348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604798 (E_RNA) where: Base-Base interactions energy: -343.741 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.099 local terms energy: -155.765636 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -480.402769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.402769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.958030 (E_RNA) where: Base-Base interactions energy: -333.955 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.672 local terms energy: -156.330723 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 10.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -492.295761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.295761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790437 (E_RNA) where: Base-Base interactions energy: -335.807 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.022 local terms energy: -164.961347 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -54.290 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -460.858805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.858805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.997929 (E_RNA) where: Base-Base interactions energy: -309.986 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.163 local terms energy: -151.849077 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -430.386478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.386478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.383793 (E_RNA) where: Base-Base interactions energy: -285.238 where: short stacking energy: -131.816 Base-Backbone interact. energy: 0.049 local terms energy: -146.194948 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -422.119002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.119002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.369694 (E_RNA) where: Base-Base interactions energy: -283.510 where: short stacking energy: -133.924 Base-Backbone interact. energy: -0.171 local terms energy: -141.688494 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -391.977597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.977597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.604890 (E_RNA) where: Base-Base interactions energy: -268.429 where: short stacking energy: -113.556 Base-Backbone interact. energy: 0.370 local terms energy: -124.545544 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -557.620126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.620126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.747699 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -177.502 Base-Backbone interact. energy: -0.630 local terms energy: -184.694586 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -529.964648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.964648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511329 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.350 local terms energy: -174.143464 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 5.547 (S_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: 253 Temperature: 1.000000 Total energy: -531.127820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.611688 (E_RNA) where: Base-Base interactions energy: -358.105 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.539 local terms energy: -172.968090 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -502.716016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.716016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.894685 (E_RNA) where: Base-Base interactions energy: -337.888 where: short stacking energy: -160.755 Base-Backbone interact. energy: -1.068 local terms energy: -167.938429 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -471.626477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.626477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311509 (E_RNA) where: Base-Base interactions energy: -326.974 where: short stacking energy: -149.757 Base-Backbone interact. energy: 0.047 local terms energy: -153.384490 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 8.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -484.735585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.735585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.707427 (E_RNA) where: Base-Base interactions energy: -327.648 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.108 local terms energy: -161.951435 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -434.831416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.831416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.036406 (E_RNA) where: Base-Base interactions energy: -294.336 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.304 local terms energy: -141.396862 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -409.374946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.374946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.764126 (E_RNA) where: Base-Base interactions energy: -274.403 where: short stacking energy: -113.895 Base-Backbone interact. energy: -0.916 local terms energy: -134.444921 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -408.431157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.431157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.798664 (E_RNA) where: Base-Base interactions energy: -263.162 where: short stacking energy: -131.108 Base-Backbone interact. energy: 0.229 local terms energy: -145.865891 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -392.937817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.937817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.090394 (E_RNA) where: Base-Base interactions energy: -264.084 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.634 local terms energy: -129.372007 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -539.481652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.481652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.703586 (E_RNA) where: Base-Base interactions energy: -365.377 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.714 local terms energy: -180.612063 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -540.803028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.803028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.082365 (E_RNA) where: Base-Base interactions energy: -370.373 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.704 local terms energy: -177.005189 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -520.054996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.528600 (E_RNA) where: Base-Base interactions energy: -341.244 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.149 local terms energy: -179.135564 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -504.769028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.769028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.611995 (E_RNA) where: Base-Base interactions energy: -333.208 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.025 local terms energy: -172.378816 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -497.066247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.066247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.138158 (E_RNA) where: Base-Base interactions energy: -344.760 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.018 local terms energy: -163.360118 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 11.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -498.680062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.680062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207090 (E_RNA) where: Base-Base interactions energy: -352.963 where: short stacking energy: -156.560 Base-Backbone interact. energy: 0.205 local terms energy: -153.449528 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -455.385545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.385545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.391031 (E_RNA) where: Base-Base interactions energy: -318.132 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.844 local terms energy: -140.414950 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 4.005 (S_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: 254 Temperature: 1.250000 Total energy: -424.333069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.333069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.107200 (E_RNA) where: Base-Base interactions energy: -285.916 where: short stacking energy: -128.685 Base-Backbone interact. energy: -0.028 local terms energy: -139.163177 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -395.788126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.788126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.657137 (E_RNA) where: Base-Base interactions energy: -276.682 where: short stacking energy: -106.606 Base-Backbone interact. energy: 2.702 local terms energy: -122.677447 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -397.252078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.252078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.578644 (E_RNA) where: Base-Base interactions energy: -259.086 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.234 local terms energy: -138.258929 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -543.646651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.646651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.426512 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -160.461 Base-Backbone interact. energy: 0.227 local terms energy: -178.478609 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 3.780 (S_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: 255 Temperature: 0.950000 Total energy: -555.623936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.623936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.659630 (E_RNA) where: Base-Base interactions energy: -370.202 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.228 local terms energy: -185.230032 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -529.701852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.701852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.555294 (E_RNA) where: Base-Base interactions energy: -358.374 where: short stacking energy: -146.031 Base-Backbone interact. energy: -0.135 local terms energy: -176.045986 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 4.853 (S_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: -525.957680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.957680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.375413 (E_RNA) where: Base-Base interactions energy: -350.082 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.173 local terms energy: -177.120727 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -495.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.224585 (E_RNA) where: Base-Base interactions energy: -331.765 where: short stacking energy: -151.086 Base-Backbone interact. energy: -1.345 local terms energy: -168.115050 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -474.067717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.067717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836659 (E_RNA) where: Base-Base interactions energy: -329.430 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.298 local terms energy: -147.109292 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 2.769 (S_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: 255 Temperature: 1.200000 Total energy: -508.064317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.064317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435679 (E_RNA) where: Base-Base interactions energy: -340.370 where: short stacking energy: -156.784 Base-Backbone interact. energy: -3.722 local terms energy: -170.342921 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -410.762040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.762040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.325154 (E_RNA) where: Base-Base interactions energy: -262.290 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.025 local terms energy: -150.009878 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -366.632739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.632739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.631936 (E_RNA) where: Base-Base interactions energy: -245.101 where: short stacking energy: -105.535 Base-Backbone interact. energy: -0.490 local terms energy: -123.040527 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -384.029555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.029555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.698949 (E_RNA) where: Base-Base interactions energy: -250.209 where: short stacking energy: -105.832 Base-Backbone interact. energy: 2.104 local terms energy: -136.594643 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -556.082078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.082078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418826 (E_RNA) where: Base-Base interactions energy: -370.731 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.007 local terms energy: -185.679963 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -532.591121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.591121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241203 (E_RNA) where: Base-Base interactions energy: -362.817 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.132 local terms energy: -174.292473 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -54.439 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -540.657207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.657207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.627126 (E_RNA) where: Base-Base interactions energy: -367.765 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.070 local terms energy: -176.791655 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 3.970 (S_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: -519.366328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.366328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645402 (E_RNA) where: Base-Base interactions energy: -347.682 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.240 local terms energy: -171.722829 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -501.347012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.347012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.398266 (E_RNA) where: Base-Base interactions energy: -341.243 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.614 local terms energy: -162.541071 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -487.548650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.548650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.999092 (E_RNA) where: Base-Base interactions energy: -337.573 where: short stacking energy: -155.604 Base-Backbone interact. energy: 1.043 local terms energy: -157.469286 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -471.251275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.251275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.196905 (E_RNA) where: Base-Base interactions energy: -325.815 where: short stacking energy: -138.674 Base-Backbone interact. energy: -0.295 local terms energy: -152.087194 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -417.237115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.237115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.222000 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -119.966 Base-Backbone interact. energy: -0.259 local terms energy: -153.468875 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.985 (S_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: 256 Temperature: 1.300000 Total energy: -398.450369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.450369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.370678 (E_RNA) where: Base-Base interactions energy: -268.586 where: short stacking energy: -114.831 Base-Backbone interact. energy: -1.408 local terms energy: -129.377148 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -344.946619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.946619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.268372 (E_RNA) where: Base-Base interactions energy: -222.338 where: short stacking energy: -90.809 Base-Backbone interact. energy: -0.463 local terms energy: -129.467113 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -556.826284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957384 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.592 local terms energy: -179.496265 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -543.673451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.673451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611996 (E_RNA) where: Base-Base interactions energy: -355.969 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.100 local terms energy: -191.543321 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -536.666489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.666489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167090 (E_RNA) where: Base-Base interactions energy: -365.416 where: short stacking energy: -167.284 Base-Backbone interact. energy: -1.096 local terms energy: -174.655247 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 4.501 (S_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: -522.808382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.808382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.089419 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.256 local terms energy: -184.385982 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -485.283265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.645852 (E_RNA) where: Base-Base interactions energy: -326.506 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.660 local terms energy: -160.480516 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -487.197306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.197306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.565797 (E_RNA) where: Base-Base interactions energy: -331.599 where: short stacking energy: -159.813 Base-Backbone interact. energy: -1.164 local terms energy: -161.802953 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -475.154562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.154562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.221717 (E_RNA) where: Base-Base interactions energy: -331.745 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.180 local terms energy: -153.296727 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -389.313557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.313557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.708096 (E_RNA) where: Base-Base interactions energy: -262.702 where: short stacking energy: -108.492 Base-Backbone interact. energy: -0.215 local terms energy: -127.791370 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -397.169881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.169881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.589223 (E_RNA) where: Base-Base interactions energy: -259.005 where: short stacking energy: -124.932 Base-Backbone interact. energy: -0.626 local terms energy: -137.957421 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -364.255815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.255815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.379067 (E_RNA) where: Base-Base interactions energy: -251.031 where: short stacking energy: -115.317 Base-Backbone interact. energy: 2.268 local terms energy: -119.615306 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 4.123 (S_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: 258 Temperature: 0.900000 Total energy: -550.303473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.303473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074969 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.190 local terms energy: -176.917834 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 4.771 (S_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: 258 Temperature: 0.950000 Total energy: -555.242669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.510058 (E_RNA) where: Base-Base interactions energy: -373.523 where: short stacking energy: -177.361 Base-Backbone interact. energy: -1.128 local terms energy: -180.858754 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -547.254542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.254542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.014758 (E_RNA) where: Base-Base interactions energy: -367.596 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.368 local terms energy: -183.051190 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 3.760 (S_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: -514.353975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.837565 (E_RNA) where: Base-Base interactions energy: -348.573 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.270 local terms energy: -165.994565 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -482.408964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.408964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.749494 (E_RNA) where: Base-Base interactions energy: -339.081 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.350 local terms energy: -151.318248 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -488.051207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.051207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.165258 (E_RNA) where: Base-Base interactions energy: -318.682 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.028 local terms energy: -169.455084 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -467.281239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.281239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.512444 (E_RNA) where: Base-Base interactions energy: -325.306 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.606 local terms energy: -148.601147 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -416.084433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.084433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.913683 (E_RNA) where: Base-Base interactions energy: -284.865 where: short stacking energy: -107.129 Base-Backbone interact. energy: 2.372 local terms energy: -134.421450 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -392.240583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.240583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.525944 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.213 local terms energy: -124.340872 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -404.780150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.780150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.212689 (E_RNA) where: Base-Base interactions energy: -279.144 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.086 local terms energy: -131.983655 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -543.306754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.306754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.399508 (E_RNA) where: Base-Base interactions energy: -381.321 where: short stacking energy: -175.289 Base-Backbone interact. energy: 0.906 local terms energy: -166.983959 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -542.045967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.045967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.916447 (E_RNA) where: Base-Base interactions energy: -358.238 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.093 local terms energy: -187.585621 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -528.767719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.767719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.203930 (E_RNA) where: Base-Base interactions energy: -352.060 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.093 local terms energy: -178.050974 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -534.927964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.927964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.007836 (E_RNA) where: Base-Base interactions energy: -364.967 where: short stacking energy: -174.899 Base-Backbone interact. energy: -0.223 local terms energy: -170.817869 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -507.624438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.624438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.288856 (E_RNA) where: Base-Base interactions energy: -335.564 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.693 local terms energy: -181.032066 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -497.806354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.806354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.038628 (E_RNA) where: Base-Base interactions energy: -350.103 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.009 local terms energy: -155.926477 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -476.842148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.842148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.155655 (E_RNA) where: Base-Base interactions energy: -323.297 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.043 local terms energy: -153.816416 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -406.660488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.660488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.746984 (E_RNA) where: Base-Base interactions energy: -263.450 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.892 local terms energy: -142.405035 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -400.802702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.802702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.097058 (E_RNA) where: Base-Base interactions energy: -280.516 where: short stacking energy: -114.745 Base-Backbone interact. energy: 1.400 local terms energy: -121.980986 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -396.693056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.693056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.549622 (E_RNA) where: Base-Base interactions energy: -267.035 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.165 local terms energy: -132.349322 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -554.729127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121340 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -178.100 Base-Backbone interact. energy: -0.676 local terms energy: -173.859320 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -541.994957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.994957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427038 (E_RNA) where: Base-Base interactions energy: -373.432 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.034 local terms energy: -171.960385 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -535.495448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.495448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680747 (E_RNA) where: Base-Base interactions energy: -366.440 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.430 local terms energy: -168.810657 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -514.217561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.217561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.080750 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -163.814 Base-Backbone interact. energy: 0.325 local terms energy: -167.835674 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -489.962449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.962449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.175002 (E_RNA) where: Base-Base interactions energy: -325.245 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.662 local terms energy: -173.268422 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -474.006352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.006352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.517437 (E_RNA) where: Base-Base interactions energy: -321.976 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.078 local terms energy: -157.463428 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -469.568089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.568089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.879476 (E_RNA) where: Base-Base interactions energy: -326.847 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.718 local terms energy: -147.315005 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -431.252592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.252592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.427359 (E_RNA) where: Base-Base interactions energy: -282.497 where: short stacking energy: -110.989 Base-Backbone interact. energy: -0.852 local terms energy: -148.077939 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -402.587817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.587817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.088644 (E_RNA) where: Base-Base interactions energy: -260.436 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.838 local terms energy: -141.814432 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -381.716072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.716072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.503500 (E_RNA) where: Base-Base interactions energy: -251.661 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.767 local terms energy: -134.075089 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 4.787 (S_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: 261 Temperature: 0.900000 Total energy: -556.814720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360555 (E_RNA) where: Base-Base interactions energy: -385.425 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.034 local terms energy: -173.901561 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 2.546 (S_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: 261 Temperature: 0.950000 Total energy: -547.749760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.849924 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -178.380 Base-Backbone interact. energy: -0.050 local terms energy: -175.809065 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -535.078338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.078338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068681 (E_RNA) where: Base-Base interactions energy: -363.491 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.601 local terms energy: -175.976566 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 4.990 (S_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: 261 Temperature: 1.050000 Total energy: -520.410841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.410841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.273143 (E_RNA) where: Base-Base interactions energy: -350.537 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.095 local terms energy: -170.641836 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -502.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.962886 (E_RNA) where: Base-Base interactions energy: -355.738 where: short stacking energy: -142.378 Base-Backbone interact. energy: 1.958 local terms energy: -155.183711 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -491.061157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.061157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.007385 (E_RNA) where: Base-Base interactions energy: -348.777 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.207 local terms energy: -150.023763 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -468.399895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.399895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.381813 (E_RNA) where: Base-Base interactions energy: -328.119 where: short stacking energy: -139.426 Base-Backbone interact. energy: -1.379 local terms energy: -144.883902 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 5.982 (S_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: 261 Temperature: 1.250000 Total energy: -453.215083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.215083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.901456 (E_RNA) where: Base-Base interactions energy: -310.573 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.133 local terms energy: -143.196287 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -421.091108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.091108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.522201 (E_RNA) where: Base-Base interactions energy: -278.369 where: short stacking energy: -127.814 Base-Backbone interact. energy: 1.465 local terms energy: -144.618782 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -373.615689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.615689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.148552 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -100.350 Base-Backbone interact. energy: 0.219 local terms energy: -122.004997 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -563.068808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.068808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795076 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -180.610 Base-Backbone interact. energy: -0.101 local terms energy: -177.646276 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 3.726 (S_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: 262 Temperature: 0.950000 Total energy: -545.269603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.269603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959348 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.364 local terms energy: -175.847074 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -526.610446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.056549 (E_RNA) where: Base-Base interactions energy: -357.882 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.320 local terms energy: -171.854165 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -516.805245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.805245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.213527 (E_RNA) where: Base-Base interactions energy: -358.211 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.073 local terms energy: -158.930031 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -493.842782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.842782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.138958 (E_RNA) where: Base-Base interactions energy: -331.582 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.734 local terms energy: -170.822866 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -480.056890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.056890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.909546 (E_RNA) where: Base-Base interactions energy: -314.487 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.513 local terms energy: -173.909329 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 8.853 (S_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: 262 Temperature: 1.200000 Total energy: -442.988688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.988688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.851145 (E_RNA) where: Base-Base interactions energy: -304.381 where: short stacking energy: -126.745 Base-Backbone interact. energy: 1.074 local terms energy: -140.544198 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -420.803580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.803580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.996209 (E_RNA) where: Base-Base interactions energy: -280.959 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.384 local terms energy: -145.653172 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -409.412612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.412612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.847980 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.995 local terms energy: -144.784660 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -418.868905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.868905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.454369 (E_RNA) where: Base-Base interactions energy: -277.710 where: short stacking energy: -113.141 Base-Backbone interact. energy: -0.597 local terms energy: -142.148095 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -554.684738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.574131 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.037 local terms energy: -185.588070 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -549.318470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.318470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.835473 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.065 local terms energy: -177.569616 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -529.769521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.769521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.145093 (E_RNA) where: Base-Base interactions energy: -372.117 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.129 local terms energy: -161.899571 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 4.376 (S_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: 263 Temperature: 1.050000 Total energy: -515.414192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.414192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.719288 (E_RNA) where: Base-Base interactions energy: -345.801 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.416 local terms energy: -169.502412 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -510.998594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.998594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.504300 (E_RNA) where: Base-Base interactions energy: -346.552 where: short stacking energy: -150.383 Base-Backbone interact. energy: -1.056 local terms energy: -169.895826 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -456.771906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.771906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.070894 (E_RNA) where: Base-Base interactions energy: -309.740 where: short stacking energy: -138.359 Base-Backbone interact. energy: 2.116 local terms energy: -149.447652 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -465.073813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.073813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.117623 (E_RNA) where: Base-Base interactions energy: -327.278 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.040 local terms energy: -143.800185 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -408.475238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.475238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.987701 (E_RNA) where: Base-Base interactions energy: -276.645 where: short stacking energy: -123.607 Base-Backbone interact. energy: 0.970 local terms energy: -136.312687 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -393.172714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.172714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.737732 (E_RNA) where: Base-Base interactions energy: -258.291 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.229 local terms energy: -135.217552 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -375.202349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.202349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.539947 (E_RNA) where: Base-Base interactions energy: -239.686 where: short stacking energy: -111.237 Base-Backbone interact. energy: -0.260 local terms energy: -135.594309 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -555.375742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320513 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.840 local terms energy: -184.564797 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -541.966954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.966954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557689 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -171.429 Base-Backbone interact. energy: -1.531 local terms energy: -171.419235 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 4.591 (S_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: 264 Temperature: 1.000000 Total energy: -523.376851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.531103 (E_RNA) where: Base-Base interactions energy: -358.157 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.541 local terms energy: -164.832868 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -520.058829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.058829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.003731 (E_RNA) where: Base-Base interactions energy: -354.300 where: short stacking energy: -160.980 Base-Backbone interact. energy: 0.017 local terms energy: -168.721378 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 2.945 (S_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: 264 Temperature: 1.100000 Total energy: -496.376476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.376476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.435499 (E_RNA) where: Base-Base interactions energy: -352.871 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.279 local terms energy: -149.285874 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -457.898192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.898192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.312150 (E_RNA) where: Base-Base interactions energy: -315.692 where: short stacking energy: -147.840 Base-Backbone interact. energy: -1.067 local terms energy: -141.553997 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -504.730746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.730746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.045862 (E_RNA) where: Base-Base interactions energy: -346.821 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.682 local terms energy: -165.543013 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -428.946906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.946906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.674987 (E_RNA) where: Base-Base interactions energy: -284.378 where: short stacking energy: -135.339 Base-Backbone interact. energy: -1.408 local terms energy: -146.888269 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -398.941006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.941006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.831183 (E_RNA) where: Base-Base interactions energy: -263.535 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.410 local terms energy: -135.885909 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -400.318852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.318852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.146256 (E_RNA) where: Base-Base interactions energy: -269.665 where: short stacking energy: -121.984 Base-Backbone interact. energy: 0.232 local terms energy: -132.713515 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -561.792811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379269 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -176.474 Base-Backbone interact. energy: -0.316 local terms energy: -181.618251 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -530.632717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.632717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.683291 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.117 local terms energy: -168.960351 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -537.960723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.960723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.490588 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -162.419 Base-Backbone interact. energy: -1.885 local terms energy: -176.390453 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -534.583787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.583787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.184726 (E_RNA) where: Base-Base interactions energy: -360.632 where: short stacking energy: -169.541 Base-Backbone interact. energy: 0.428 local terms energy: -177.980918 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -494.213767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.213767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.859755 (E_RNA) where: Base-Base interactions energy: -346.606 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.543 local terms energy: -158.710747 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 11.646 (S_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: 265 Temperature: 1.150000 Total energy: -452.307969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.307969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.786819 (E_RNA) where: Base-Base interactions energy: -303.930 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.847 local terms energy: -150.009357 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -477.210841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.210841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.751871 (E_RNA) where: Base-Base interactions energy: -334.717 where: short stacking energy: -147.769 Base-Backbone interact. energy: -0.268 local terms energy: -146.767200 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. 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: -440.196658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.196658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.057125 (E_RNA) where: Base-Base interactions energy: -308.735 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.798 local terms energy: -136.524502 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -409.797096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.797096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.806297 (E_RNA) where: Base-Base interactions energy: -278.437 where: short stacking energy: -118.891 Base-Backbone interact. energy: -1.183 local terms energy: -131.187048 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -359.513924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.513924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.820983 (E_RNA) where: Base-Base interactions energy: -240.918 where: short stacking energy: -105.486 Base-Backbone interact. energy: -1.480 local terms energy: -120.422360 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -565.904518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.904518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199206 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.239 local terms energy: -192.380875 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -555.307191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.623775 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -160.291 Base-Backbone interact. energy: -1.071 local terms energy: -177.508942 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -539.002913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.002913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.543878 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.003 local terms energy: -159.358009 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -523.368645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.368645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.896570 (E_RNA) where: Base-Base interactions energy: -353.670 where: short stacking energy: -177.401 Base-Backbone interact. energy: -0.163 local terms energy: -174.063573 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -471.916509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.916509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.104727 (E_RNA) where: Base-Base interactions energy: -341.035 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.494 local terms energy: -138.575569 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -451.163227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.163227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.790814 (E_RNA) where: Base-Base interactions energy: -311.517 where: short stacking energy: -148.223 Base-Backbone interact. energy: -0.121 local terms energy: -140.153202 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -474.763197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.763197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.586974 (E_RNA) where: Base-Base interactions energy: -320.371 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.133 local terms energy: -160.083248 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -455.039091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.039091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.865805 (E_RNA) where: Base-Base interactions energy: -308.562 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.411 local terms energy: -151.892761 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 5.827 (S_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: 266 Temperature: 1.300000 Total energy: -403.648838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.648838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.947151 (E_RNA) where: Base-Base interactions energy: -276.490 where: short stacking energy: -131.685 Base-Backbone interact. energy: 0.146 local terms energy: -128.602806 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -372.923888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.923888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.306256 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.110 local terms energy: -127.402486 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -575.274813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.274813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.744504 (E_RNA) where: Base-Base interactions energy: -385.307 where: short stacking energy: -184.358 Base-Backbone interact. energy: -0.118 local terms energy: -190.319470 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -557.488016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.488016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201656 (E_RNA) where: Base-Base interactions energy: -380.041 where: short stacking energy: -162.028 Base-Backbone interact. energy: -1.366 local terms energy: -176.794321 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -545.033922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.033922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.606405 (E_RNA) where: Base-Base interactions energy: -367.191 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.788 local terms energy: -181.627618 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -514.831376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.831376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.278090 (E_RNA) where: Base-Base interactions energy: -350.628 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.018 local terms energy: -170.632341 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -53.088 Dist. restrs. and SS energy: 6.447 (S_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: 267 Temperature: 1.100000 Total energy: -492.288453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.288453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.250928 (E_RNA) where: Base-Base interactions energy: -348.878 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.213 local terms energy: -155.160276 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 11.962 (S_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: 267 Temperature: 1.150000 Total energy: -467.544306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.544306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.532317 (E_RNA) where: Base-Base interactions energy: -322.233 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.187 local terms energy: -146.111648 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.988 (S_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: 267 Temperature: 1.200000 Total energy: -473.429797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.429797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.191119 (E_RNA) where: Base-Base interactions energy: -324.871 where: short stacking energy: -158.073 Base-Backbone interact. energy: -1.103 local terms energy: -153.217188 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. 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: -457.840493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.840493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.349714 (E_RNA) where: Base-Base interactions energy: -312.309 where: short stacking energy: -141.565 Base-Backbone interact. energy: -1.220 local terms energy: -147.820971 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -406.475807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.475807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.665646 (E_RNA) where: Base-Base interactions energy: -267.580 where: short stacking energy: -121.368 Base-Backbone interact. energy: -0.645 local terms energy: -138.440882 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -388.609506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.609506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.278213 (E_RNA) where: Base-Base interactions energy: -261.102 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.537 local terms energy: -127.638751 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -556.078160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.078160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.627149 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.094 local terms energy: -189.613074 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -537.610581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.610581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.809643 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.067 local terms energy: -171.294393 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -514.360026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.360026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128405 (E_RNA) where: Base-Base interactions energy: -347.285 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.432 local terms energy: -171.411295 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -537.848023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861394 (E_RNA) where: Base-Base interactions energy: -375.058 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.524 local terms energy: -166.279832 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -475.989158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.076322 (E_RNA) where: Base-Base interactions energy: -315.006 where: short stacking energy: -142.510 Base-Backbone interact. energy: -1.339 local terms energy: -161.731035 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -487.981127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.981127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.768953 (E_RNA) where: Base-Base interactions energy: -322.396 where: short stacking energy: -162.720 Base-Backbone interact. energy: 1.672 local terms energy: -175.044792 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 7.788 (S_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: 268 Temperature: 1.200000 Total energy: -481.687338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.687338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.814331 (E_RNA) where: Base-Base interactions energy: -329.394 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.975 local terms energy: -156.445053 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -459.040553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.073708 (E_RNA) where: Base-Base interactions energy: -314.838 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.226 local terms energy: -148.009248 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 4.033 (S_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: 268 Temperature: 1.300000 Total energy: -423.113994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.113994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.374922 (E_RNA) where: Base-Base interactions energy: -286.734 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.036 local terms energy: -136.604869 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -382.842917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.842917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.927700 (E_RNA) where: Base-Base interactions energy: -259.373 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.455 local terms energy: -123.100378 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -567.021888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.714757 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -178.743 Base-Backbone interact. energy: -0.579 local terms energy: -188.502958 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -554.831301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.469342 (E_RNA) where: Base-Base interactions energy: -380.125 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.745 local terms energy: -174.599567 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -527.985768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.985768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.576424 (E_RNA) where: Base-Base interactions energy: -358.220 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.851 local terms energy: -172.505423 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -496.468764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.468764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.731116 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.111 local terms energy: -161.220185 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -507.086367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.086367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.734961 (E_RNA) where: Base-Base interactions energy: -340.863 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.390 local terms energy: -171.481300 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 5.649 (S_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: 269 Temperature: 1.150000 Total energy: -479.549551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.549551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.192040 (E_RNA) where: Base-Base interactions energy: -314.693 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.364 local terms energy: -168.135160 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 3.642 (S_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: 269 Temperature: 1.200000 Total energy: -477.138006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.138006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.561823 (E_RNA) where: Base-Base interactions energy: -318.635 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.139 local terms energy: -163.787809 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -447.376841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.376841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.844404 (E_RNA) where: Base-Base interactions energy: -313.332 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.198 local terms energy: -138.314454 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -434.720221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.720221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.065740 (E_RNA) where: Base-Base interactions energy: -291.466 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.674 local terms energy: -144.925473 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -389.063114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.063114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.855392 (E_RNA) where: Base-Base interactions energy: -246.437 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.081 local terms energy: -143.338118 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -558.317932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.317932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.346969 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -172.131 Base-Backbone interact. energy: 1.107 local terms energy: -180.326818 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -547.342710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.342710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.623564 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -173.910 Base-Backbone interact. energy: -0.418 local terms energy: -170.115389 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -528.012979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.012979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.907512 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.664 local terms energy: -176.012960 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -492.347882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.347882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.365194 (E_RNA) where: Base-Base interactions energy: -337.586 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.597 local terms energy: -154.182538 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -502.265622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.090238 (E_RNA) where: Base-Base interactions energy: -350.586 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.082 local terms energy: -157.423039 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 5.825 (S_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: 270 Temperature: 1.150000 Total energy: -445.549408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.549408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.961012 (E_RNA) where: Base-Base interactions energy: -301.756 where: short stacking energy: -128.561 Base-Backbone interact. energy: -1.037 local terms energy: -146.168311 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -471.525290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954174 (E_RNA) where: Base-Base interactions energy: -318.016 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.037 local terms energy: -158.900863 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -456.999567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.389894 (E_RNA) where: Base-Base interactions energy: -317.655 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.087 local terms energy: -143.647933 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -389.012185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.012185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.265277 (E_RNA) where: Base-Base interactions energy: -257.167 where: short stacking energy: -114.331 Base-Backbone interact. energy: -1.023 local terms energy: -131.075234 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -398.949283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.949283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.800931 (E_RNA) where: Base-Base interactions energy: -256.108 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.883 local terms energy: -142.809645 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.852 (S_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: 271 Temperature: 0.900000 Total energy: -554.650380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739969 (E_RNA) where: Base-Base interactions energy: -373.601 where: short stacking energy: -176.805 Base-Backbone interact. energy: -0.068 local terms energy: -181.070223 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -553.263433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.263433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602718 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -171.935 Base-Backbone interact. energy: -1.150 local terms energy: -184.810196 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -541.248699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.248699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.388773 (E_RNA) where: Base-Base interactions energy: -373.833 where: short stacking energy: -174.582 Base-Backbone interact. energy: -0.030 local terms energy: -173.525089 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -527.402039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.402039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.742168 (E_RNA) where: Base-Base interactions energy: -366.094 where: short stacking energy: -171.988 Base-Backbone interact. energy: 0.703 local terms energy: -168.350875 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -480.742980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.742980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142117 (E_RNA) where: Base-Base interactions energy: -322.065 where: short stacking energy: -138.942 Base-Backbone interact. energy: -1.310 local terms energy: -157.767394 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -477.872892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.872892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.095302 (E_RNA) where: Base-Base interactions energy: -322.480 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.158 local terms energy: -157.457321 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -453.961925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.961925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.798138 (E_RNA) where: Base-Base interactions energy: -313.467 where: short stacking energy: -144.867 Base-Backbone interact. energy: -0.957 local terms energy: -145.374316 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -455.220097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.220097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.324043 (E_RNA) where: Base-Base interactions energy: -317.342 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.008 local terms energy: -141.974155 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -410.088788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.088788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.725046 (E_RNA) where: Base-Base interactions energy: -274.056 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.621 local terms energy: -137.048459 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 1.636 (S_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: 271 Temperature: 1.350000 Total energy: -409.368407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.368407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.051638 (E_RNA) where: Base-Base interactions energy: -273.407 where: short stacking energy: -127.343 Base-Backbone interact. energy: -0.237 local terms energy: -137.407822 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -543.943456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.943456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622962 (E_RNA) where: Base-Base interactions energy: -363.535 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.023 local terms energy: -181.065213 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -553.080644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.080644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174145 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.283 local terms energy: -184.319925 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -528.786072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.224578 (E_RNA) where: Base-Base interactions energy: -349.809 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.491 local terms energy: -178.924937 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -512.799029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.799029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.984442 (E_RNA) where: Base-Base interactions energy: -344.123 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.422 local terms energy: -176.438923 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -463.670890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.670890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.316261 (E_RNA) where: Base-Base interactions energy: -305.917 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.307 local terms energy: -158.091892 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -476.811435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.811435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562188 (E_RNA) where: Base-Base interactions energy: -322.314 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.078 local terms energy: -158.170162 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 3.751 (S_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: 272 Temperature: 1.200000 Total energy: -466.967493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.967493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.652477 (E_RNA) where: Base-Base interactions energy: -327.715 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.493 local terms energy: -142.444275 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 3.685 (S_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: -429.662230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.662230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.799769 (E_RNA) where: Base-Base interactions energy: -293.852 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.864 local terms energy: -140.083342 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -419.695268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.695268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.345783 (E_RNA) where: Base-Base interactions energy: -300.243 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.328 local terms energy: -119.775085 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -380.452516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.452516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.494062 (E_RNA) where: Base-Base interactions energy: -261.704 where: short stacking energy: -104.397 Base-Backbone interact. energy: 0.147 local terms energy: -119.936433 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -559.475306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.475306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656771 (E_RNA) where: Base-Base interactions energy: -371.331 where: short stacking energy: -177.096 Base-Backbone interact. energy: -1.643 local terms energy: -186.682566 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -549.233054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.233054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497425 (E_RNA) where: Base-Base interactions energy: -367.555 where: short stacking energy: -160.436 Base-Backbone interact. energy: -1.202 local terms energy: -180.740911 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -532.409228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.409228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604281 (E_RNA) where: Base-Base interactions energy: -367.261 where: short stacking energy: -166.724 Base-Backbone interact. energy: -1.242 local terms energy: -164.101209 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -511.224976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.224976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.348327 (E_RNA) where: Base-Base interactions energy: -351.511 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.071 local terms energy: -167.766853 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -476.263611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.263611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.937363 (E_RNA) where: Base-Base interactions energy: -325.476 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.769 local terms energy: -150.691835 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -503.309091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.309091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537913 (E_RNA) where: Base-Base interactions energy: -350.570 where: short stacking energy: -149.765 Base-Backbone interact. energy: -1.285 local terms energy: -154.682695 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -471.945314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.945314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.215311 (E_RNA) where: Base-Base interactions energy: -320.404 where: short stacking energy: -143.222 Base-Backbone interact. energy: -0.870 local terms energy: -154.940603 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -440.926707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.926707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.329134 (E_RNA) where: Base-Base interactions energy: -300.564 where: short stacking energy: -129.884 Base-Backbone interact. energy: -0.651 local terms energy: -140.114034 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -434.230078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.230078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.764529 (E_RNA) where: Base-Base interactions energy: -293.904 where: short stacking energy: -130.026 Base-Backbone interact. energy: 0.110 local terms energy: -143.970197 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -401.999353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.999353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.844309 (E_RNA) where: Base-Base interactions energy: -262.545 where: short stacking energy: -116.484 Base-Backbone interact. energy: -0.178 local terms energy: -146.121854 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 6.845 (S_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: 274 Temperature: 0.900000 Total energy: -555.078245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291356 (E_RNA) where: Base-Base interactions energy: -376.538 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.204 local terms energy: -178.548728 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -552.704850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.704850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125787 (E_RNA) where: Base-Base interactions energy: -371.436 where: short stacking energy: -168.085 Base-Backbone interact. energy: -1.023 local terms energy: -180.666474 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -528.324836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.324836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553939 (E_RNA) where: Base-Base interactions energy: -353.348 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.675 local terms energy: -177.530915 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -522.472486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.472486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.386852 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.210 local terms energy: -158.915824 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 1.914 (S_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: 274 Temperature: 1.100000 Total energy: -482.950815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.950815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.251634 (E_RNA) where: Base-Base interactions energy: -328.368 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.242 local terms energy: -159.641765 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -441.430289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.430289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.643714 (E_RNA) where: Base-Base interactions energy: -284.545 where: short stacking energy: -126.096 Base-Backbone interact. energy: -0.158 local terms energy: -156.940571 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -432.762528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.762528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.602301 (E_RNA) where: Base-Base interactions energy: -289.239 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.397 local terms energy: -143.966517 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -454.500551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.500551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.243884 (E_RNA) where: Base-Base interactions energy: -322.942 where: short stacking energy: -141.571 Base-Backbone interact. energy: 1.242 local terms energy: -139.543345 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -440.177262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.177262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.459510 (E_RNA) where: Base-Base interactions energy: -291.214 where: short stacking energy: -138.901 Base-Backbone interact. energy: 0.481 local terms energy: -149.726306 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -429.287029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.287029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.386645 (E_RNA) where: Base-Base interactions energy: -286.761 where: short stacking energy: -130.856 Base-Backbone interact. energy: -0.165 local terms energy: -145.460695 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -549.187502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.187502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.465314 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -179.251 Base-Backbone interact. energy: -0.262 local terms energy: -181.888230 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -545.086375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.086375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352676 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -161.097 Base-Backbone interact. energy: 0.356 local terms energy: -183.760151 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -542.342053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.342053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378305 (E_RNA) where: Base-Base interactions energy: -362.093 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.003 local terms energy: -181.281492 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -498.536787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.536787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.171940 (E_RNA) where: Base-Base interactions energy: -347.563 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.919 local terms energy: -153.690688 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -498.715757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.715757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890745 (E_RNA) where: Base-Base interactions energy: -338.985 where: short stacking energy: -138.126 Base-Backbone interact. energy: -1.485 local terms energy: -158.420650 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -448.191495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.191495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.608380 (E_RNA) where: Base-Base interactions energy: -294.550 where: short stacking energy: -134.796 Base-Backbone interact. energy: -1.411 local terms energy: -153.647665 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -424.829428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.829428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.519363 (E_RNA) where: Base-Base interactions energy: -281.694 where: short stacking energy: -111.403 Base-Backbone interact. energy: -1.363 local terms energy: -142.461781 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -447.381367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.381367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.471305 (E_RNA) where: Base-Base interactions energy: -293.090 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.207 local terms energy: -154.174668 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -430.401188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.401188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.537034 (E_RNA) where: Base-Base interactions energy: -292.141 where: short stacking energy: -121.079 Base-Backbone interact. energy: -0.386 local terms energy: -143.010724 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 5.136 (S_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: 275 Temperature: 1.350000 Total energy: -380.463069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.463069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.506970 (E_RNA) where: Base-Base interactions energy: -246.901 where: short stacking energy: -118.346 Base-Backbone interact. energy: 1.969 local terms energy: -137.575454 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -550.807203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842768 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.756 local terms energy: -174.026278 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -538.389212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.389212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.865262 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.736 local terms energy: -181.325557 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -534.736155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753236 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.318 local terms energy: -180.810963 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -506.310228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.310228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.924378 (E_RNA) where: Base-Base interactions energy: -343.217 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.722 local terms energy: -166.984823 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 4.614 (S_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: 276 Temperature: 1.100000 Total energy: -513.556898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.556898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.937094 (E_RNA) where: Base-Base interactions energy: -346.866 where: short stacking energy: -172.314 Base-Backbone interact. energy: -1.451 local terms energy: -165.620390 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -440.181692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.181692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.982915 (E_RNA) where: Base-Base interactions energy: -293.531 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.937 local terms energy: -146.515617 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -436.842263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.842263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.980093 (E_RNA) where: Base-Base interactions energy: -296.245 where: short stacking energy: -132.257 Base-Backbone interact. energy: -0.231 local terms energy: -141.503491 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -430.134949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.134949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.266203 (E_RNA) where: Base-Base interactions energy: -294.808 where: short stacking energy: -123.436 Base-Backbone interact. energy: 0.168 local terms energy: -136.626025 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -413.302467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.302467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.193004 (E_RNA) where: Base-Base interactions energy: -270.716 where: short stacking energy: -124.785 Base-Backbone interact. energy: 2.511 local terms energy: -145.987800 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -420.526929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.526929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.214608 (E_RNA) where: Base-Base interactions energy: -296.243 where: short stacking energy: -124.028 Base-Backbone interact. energy: 2.950 local terms energy: -131.921573 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -553.666576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.666576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738392 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.057 local terms energy: -177.551511 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -547.447293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.447293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.589425 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -173.496 Base-Backbone interact. energy: -1.291 local terms energy: -172.906180 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -529.820146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.820146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.885083 (E_RNA) where: Base-Base interactions energy: -370.845 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.242 local terms energy: -159.797341 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -55.251 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -506.324234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.324234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.956329 (E_RNA) where: Base-Base interactions energy: -342.848 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.923 local terms energy: -167.185283 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -496.705245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.705245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.838551 (E_RNA) where: Base-Base interactions energy: -332.914 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.643 local terms energy: -163.281003 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -428.241031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.241031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.394808 (E_RNA) where: Base-Base interactions energy: -281.298 where: short stacking energy: -124.584 Base-Backbone interact. energy: 0.187 local terms energy: -147.283596 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -440.674091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.108842 (E_RNA) where: Base-Base interactions energy: -303.954 where: short stacking energy: -131.948 Base-Backbone interact. energy: -0.242 local terms energy: -136.912372 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -437.282663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.282663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.560443 (E_RNA) where: Base-Base interactions energy: -296.634 where: short stacking energy: -143.033 Base-Backbone interact. energy: -1.156 local terms energy: -142.770483 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -410.936499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.936499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.838218 (E_RNA) where: Base-Base interactions energy: -275.164 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.222 local terms energy: -136.452591 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -420.685714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.685714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.658922 (E_RNA) where: Base-Base interactions energy: -276.234 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.456 local terms energy: -144.969317 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -564.047896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.047896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249008 (E_RNA) where: Base-Base interactions energy: -370.500 where: short stacking energy: -183.189 Base-Backbone interact. energy: -0.340 local terms energy: -193.409153 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -548.696864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.696864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900118 (E_RNA) where: Base-Base interactions energy: -367.327 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.038 local terms energy: -185.535049 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -529.004733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.004733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.390399 (E_RNA) where: Base-Base interactions energy: -351.317 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.031 local terms energy: -178.042239 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -514.822421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.822421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999378 (E_RNA) where: Base-Base interactions energy: -350.858 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.097 local terms energy: -168.044535 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -472.672397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.672397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.055147 (E_RNA) where: Base-Base interactions energy: -320.054 where: short stacking energy: -145.668 Base-Backbone interact. energy: 1.209 local terms energy: -154.210216 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -497.878126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.878126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.700208 (E_RNA) where: Base-Base interactions energy: -327.913 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.757 local terms energy: -170.030007 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -470.635982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.635982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495408 (E_RNA) where: Base-Base interactions energy: -319.926 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.576 local terms energy: -150.994001 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -400.706428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.706428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.753339 (E_RNA) where: Base-Base interactions energy: -272.160 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.138 local terms energy: -129.454981 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -398.216433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.216433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.734703 (E_RNA) where: Base-Base interactions energy: -256.644 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.120 local terms energy: -143.970794 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -383.696349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.696349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.741402 (E_RNA) where: Base-Base interactions energy: -246.525 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.341 local terms energy: -138.875412 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -563.421260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.421260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994737 (E_RNA) where: Base-Base interactions energy: -378.690 where: short stacking energy: -185.840 Base-Backbone interact. energy: -0.904 local terms energy: -184.399993 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -56.586 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -548.870772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618986 (E_RNA) where: Base-Base interactions energy: -384.175 where: short stacking energy: -182.633 Base-Backbone interact. energy: -0.031 local terms energy: -169.412814 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -534.410300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.410300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445753 (E_RNA) where: Base-Base interactions energy: -357.108 where: short stacking energy: -155.739 Base-Backbone interact. energy: 0.048 local terms energy: -178.385772 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -484.630546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.630546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.625534 (E_RNA) where: Base-Base interactions energy: -327.750 where: short stacking energy: -153.654 Base-Backbone interact. energy: -1.119 local terms energy: -156.756925 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -487.077391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.480528 (E_RNA) where: Base-Base interactions energy: -328.948 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.442 local terms energy: -162.090787 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -458.619213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.619213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.068256 (E_RNA) where: Base-Base interactions energy: -319.914 where: short stacking energy: -149.553 Base-Backbone interact. energy: -1.447 local terms energy: -137.707338 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -468.289953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.289953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.133156 (E_RNA) where: Base-Base interactions energy: -314.165 where: short stacking energy: -140.735 Base-Backbone interact. energy: 0.022 local terms energy: -155.990581 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 1.843 (S_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: 279 Temperature: 1.250000 Total energy: -402.145650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.145650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.495472 (E_RNA) where: Base-Base interactions energy: -274.057 where: short stacking energy: -122.690 Base-Backbone interact. energy: -1.506 local terms energy: -127.932907 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -392.355122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.355122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.693455 (E_RNA) where: Base-Base interactions energy: -249.523 where: short stacking energy: -109.842 Base-Backbone interact. energy: -0.322 local terms energy: -142.848369 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -356.432268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.432268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.435219 (E_RNA) where: Base-Base interactions energy: -234.709 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.187 local terms energy: -125.539462 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -566.293137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.293137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.933820 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -178.961 Base-Backbone interact. energy: -0.185 local terms energy: -185.916233 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -545.578546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.578546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024628 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -176.531 Base-Backbone interact. energy: -1.385 local terms energy: -180.778082 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -550.115761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.115761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508057 (E_RNA) where: Base-Base interactions energy: -383.205 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.515 local terms energy: -166.788040 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -502.930090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.930090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155139 (E_RNA) where: Base-Base interactions energy: -351.099 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.574 local terms energy: -151.482581 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -498.834071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.834071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.692559 (E_RNA) where: Base-Base interactions energy: -340.580 where: short stacking energy: -140.195 Base-Backbone interact. energy: -0.626 local terms energy: -161.487225 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -439.434454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.434454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.059852 (E_RNA) where: Base-Base interactions energy: -275.895 where: short stacking energy: -124.859 Base-Backbone interact. energy: -1.382 local terms energy: -162.783364 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -462.758987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.758987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.093120 (E_RNA) where: Base-Base interactions energy: -319.260 where: short stacking energy: -139.298 Base-Backbone interact. energy: 0.241 local terms energy: -146.073931 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -405.221196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.221196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.641224 (E_RNA) where: Base-Base interactions energy: -265.390 where: short stacking energy: -125.824 Base-Backbone interact. energy: -0.547 local terms energy: -139.704211 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -352.794834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.794834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.374380 (E_RNA) where: Base-Base interactions energy: -221.480 where: short stacking energy: -93.827 Base-Backbone interact. energy: 1.238 local terms energy: -138.132462 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -392.392218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.392218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.608877 (E_RNA) where: Base-Base interactions energy: -260.828 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.800 local terms energy: -131.980225 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -549.840359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580041 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.260 local terms energy: -190.642680 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -550.753109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.753109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.249948 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -177.571 Base-Backbone interact. energy: -1.444 local terms energy: -176.840874 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -57.522 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -529.947468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.947468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.165306 (E_RNA) where: Base-Base interactions energy: -357.202 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.672 local terms energy: -172.291407 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -525.261378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.261378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.827149 (E_RNA) where: Base-Base interactions energy: -361.758 where: short stacking energy: -157.109 Base-Backbone interact. energy: -1.047 local terms energy: -166.022725 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -512.553350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.553350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.356027 (E_RNA) where: Base-Base interactions energy: -342.868 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.490 local terms energy: -169.997876 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -486.643627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.643627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.606047 (E_RNA) where: Base-Base interactions energy: -326.832 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.231 local terms energy: -160.543516 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -460.298797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.298797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.504958 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -133.465 Base-Backbone interact. energy: -0.309 local terms energy: -146.462189 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -425.302991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.302991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.670894 (E_RNA) where: Base-Base interactions energy: -285.548 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.111 local terms energy: -140.011890 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -363.899772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.899772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391699 (E_RNA) where: Base-Base interactions energy: -236.715 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.167 local terms energy: -129.509735 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -373.602121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.602121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.440040 (E_RNA) where: Base-Base interactions energy: -252.120 where: short stacking energy: -108.915 Base-Backbone interact. energy: -0.138 local terms energy: -122.182118 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -547.971409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.002528 (E_RNA) where: Base-Base interactions energy: -376.188 where: short stacking energy: -176.172 Base-Backbone interact. energy: -0.026 local terms energy: -171.787808 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -546.295159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.295159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.154129 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -171.020 Base-Backbone interact. energy: 0.641 local terms energy: -184.518275 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 4.859 (S_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: 282 Temperature: 1.000000 Total energy: -545.156544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529553 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -166.371 Base-Backbone interact. energy: 0.913 local terms energy: -173.865170 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -515.416140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.416140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.249049 (E_RNA) where: Base-Base interactions energy: -351.228 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.072 local terms energy: -164.948192 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -500.803172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.803172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.650689 (E_RNA) where: Base-Base interactions energy: -333.601 where: short stacking energy: -155.815 Base-Backbone interact. energy: 0.234 local terms energy: -168.283915 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -493.323831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.323831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.265313 (E_RNA) where: Base-Base interactions energy: -338.811 where: short stacking energy: -148.068 Base-Backbone interact. energy: 1.416 local terms energy: -159.870952 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -460.171855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.171855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.626389 (E_RNA) where: Base-Base interactions energy: -311.687 where: short stacking energy: -138.486 Base-Backbone interact. energy: 0.369 local terms energy: -152.308668 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -404.603617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.603617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.541247 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.556 local terms energy: -138.841087 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -390.074499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.074499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.902809 (E_RNA) where: Base-Base interactions energy: -257.554 where: short stacking energy: -106.811 Base-Backbone interact. energy: 0.082 local terms energy: -133.430838 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -355.274223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.274223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289079 (E_RNA) where: Base-Base interactions energy: -231.085 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.292 local terms energy: -129.912364 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 6.015 (S_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: -544.310305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.310305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.603329 (E_RNA) where: Base-Base interactions energy: -378.726 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.339 local terms energy: -165.537830 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -538.998072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.998072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654667 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -166.564 Base-Backbone interact. energy: 0.192 local terms energy: -166.434399 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -533.001932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.001932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.855772 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.058 local terms energy: -166.214286 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 2.854 (S_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: -522.321426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.321426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.757900 (E_RNA) where: Base-Base interactions energy: -340.894 where: short stacking energy: -175.397 Base-Backbone interact. energy: -0.129 local terms energy: -182.734747 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -483.460021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.460021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.486822 (E_RNA) where: Base-Base interactions energy: -332.083 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.112 local terms energy: -152.292002 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -496.061530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.061530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.958860 (E_RNA) where: Base-Base interactions energy: -335.982 where: short stacking energy: -152.055 Base-Backbone interact. energy: -1.056 local terms energy: -162.921350 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -501.766320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.766320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.382829 (E_RNA) where: Base-Base interactions energy: -344.374 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.080 local terms energy: -160.928389 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -398.930346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.930346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.460848 (E_RNA) where: Base-Base interactions energy: -261.291 where: short stacking energy: -119.845 Base-Backbone interact. energy: 3.213 local terms energy: -142.383085 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -403.661104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.661104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.075212 (E_RNA) where: Base-Base interactions energy: -274.732 where: short stacking energy: -129.474 Base-Backbone interact. energy: 1.030 local terms energy: -136.373302 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -344.691384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.691384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.975597 (E_RNA) where: Base-Base interactions energy: -226.571 where: short stacking energy: -111.352 Base-Backbone interact. energy: -0.252 local terms energy: -123.153189 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -552.278479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.278479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.554947 (E_RNA) where: Base-Base interactions energy: -382.462 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.054 local terms energy: -171.038673 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -541.983579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.983579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.659581 (E_RNA) where: Base-Base interactions energy: -370.202 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.943 local terms energy: -171.514803 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -534.135120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629170 (E_RNA) where: Base-Base interactions energy: -362.388 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.409 local terms energy: -174.832103 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -503.625541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.625541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.251714 (E_RNA) where: Base-Base interactions energy: -337.504 where: short stacking energy: -166.899 Base-Backbone interact. energy: 0.615 local terms energy: -167.363011 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -481.522968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.522968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.940214 (E_RNA) where: Base-Base interactions energy: -321.455 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.792 local terms energy: -164.692723 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -471.543424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.543424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.166879 (E_RNA) where: Base-Base interactions energy: -322.276 where: short stacking energy: -136.508 Base-Backbone interact. energy: 0.456 local terms energy: -150.347183 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -473.079289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.079289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.232258 (E_RNA) where: Base-Base interactions energy: -322.047 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.307 local terms energy: -155.877608 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -368.260045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.807406 (E_RNA) where: Base-Base interactions energy: -245.433 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.525 local terms energy: -123.848838 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -414.588387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.588387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.964845 (E_RNA) where: Base-Base interactions energy: -292.170 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.302 local terms energy: -132.493702 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -385.819857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.819857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.509983 (E_RNA) where: Base-Base interactions energy: -254.401 where: short stacking energy: -112.727 Base-Backbone interact. energy: -0.755 local terms energy: -131.354634 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -554.601996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.601996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.215703 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.424 local terms energy: -177.729564 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -54.658 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -539.786633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.786633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.190534 (E_RNA) where: Base-Base interactions energy: -373.583 where: short stacking energy: -176.397 Base-Backbone interact. energy: -0.468 local terms energy: -166.139588 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -54.012 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -525.921468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.088503 (E_RNA) where: Base-Base interactions energy: -349.001 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.855 local terms energy: -179.232732 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -53.296 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -505.632146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.632146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.228043 (E_RNA) where: Base-Base interactions energy: -339.638 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.092 local terms energy: -166.498484 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -520.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.853979 (E_RNA) where: Base-Base interactions energy: -351.828 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.547 local terms energy: -170.479409 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -465.684458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.684458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.391486 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.403 local terms energy: -152.405290 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -456.830588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.830588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.138519 (E_RNA) where: Base-Base interactions energy: -310.093 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.282 local terms energy: -147.763546 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -408.595370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.595370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.875789 (E_RNA) where: Base-Base interactions energy: -276.975 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.000 local terms energy: -136.900569 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -382.097932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.097932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.454895 (E_RNA) where: Base-Base interactions energy: -239.862 where: short stacking energy: -96.359 Base-Backbone interact. energy: -1.578 local terms energy: -141.014923 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -407.044646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.044646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.657934 (E_RNA) where: Base-Base interactions energy: -284.728 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.308 local terms energy: -122.622003 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -562.168922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299990 (E_RNA) where: Base-Base interactions energy: -386.933 where: short stacking energy: -182.482 Base-Backbone interact. energy: -1.194 local terms energy: -174.172502 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -545.199748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.199748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609945 (E_RNA) where: Base-Base interactions energy: -360.288 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.612 local terms energy: -184.709611 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -54.265 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -519.890792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.890792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.953246 (E_RNA) where: Base-Base interactions energy: -356.080 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.976 local terms energy: -162.897962 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -522.989743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.989743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783216 (E_RNA) where: Base-Base interactions energy: -357.650 where: short stacking energy: -152.562 Base-Backbone interact. energy: 0.091 local terms energy: -168.224438 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 2.793 (S_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: 286 Temperature: 1.100000 Total energy: -504.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569306 (E_RNA) where: Base-Base interactions energy: -343.706 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.018 local terms energy: -163.845015 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -456.559969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.559969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.932991 (E_RNA) where: Base-Base interactions energy: -317.623 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.285 local terms energy: -147.025692 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -473.066302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.066302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.225543 (E_RNA) where: Base-Base interactions energy: -326.516 where: short stacking energy: -145.524 Base-Backbone interact. energy: -0.624 local terms energy: -146.085018 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -409.632042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.632042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.228823 (E_RNA) where: Base-Base interactions energy: -286.702 where: short stacking energy: -121.112 Base-Backbone interact. energy: 0.549 local terms energy: -127.076028 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -392.658310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.658310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.161192 (E_RNA) where: Base-Base interactions energy: -261.047 where: short stacking energy: -116.364 Base-Backbone interact. energy: -0.433 local terms energy: -137.680528 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -386.189759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.189759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.868695 (E_RNA) where: Base-Base interactions energy: -262.247 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.607 local terms energy: -124.014288 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -553.654704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712056 (E_RNA) where: Base-Base interactions energy: -372.977 where: short stacking energy: -178.023 Base-Backbone interact. energy: -0.094 local terms energy: -180.641503 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -535.906582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.906582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.250666 (E_RNA) where: Base-Base interactions energy: -361.800 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.737 local terms energy: -173.713295 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -532.701137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.804369 (E_RNA) where: Base-Base interactions energy: -361.479 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.243 local terms energy: -171.081715 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -516.435614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.435614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.556210 (E_RNA) where: Base-Base interactions energy: -351.750 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.498 local terms energy: -169.307971 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -509.039038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.039038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.315887 (E_RNA) where: Base-Base interactions energy: -340.455 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.473 local terms energy: -168.387560 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -468.643663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.643663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.286044 (E_RNA) where: Base-Base interactions energy: -318.869 where: short stacking energy: -134.272 Base-Backbone interact. energy: -0.664 local terms energy: -149.752260 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -457.085178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.085178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.899690 (E_RNA) where: Base-Base interactions energy: -316.701 where: short stacking energy: -139.623 Base-Backbone interact. energy: -1.371 local terms energy: -149.827755 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 10.815 (S_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: 287 Temperature: 1.250000 Total energy: -430.876829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.876829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.111643 (E_RNA) where: Base-Base interactions energy: -292.196 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.305 local terms energy: -140.610795 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -396.700465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.700465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.103941 (E_RNA) where: Base-Base interactions energy: -263.495 where: short stacking energy: -129.178 Base-Backbone interact. energy: 1.183 local terms energy: -138.792494 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -366.943066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.943066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.329317 (E_RNA) where: Base-Base interactions energy: -247.189 where: short stacking energy: -105.195 Base-Backbone interact. energy: 2.972 local terms energy: -123.112503 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -550.812383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.061629 (E_RNA) where: Base-Base interactions energy: -379.574 where: short stacking energy: -176.818 Base-Backbone interact. energy: -0.663 local terms energy: -170.824243 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -562.996913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.996913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.337414 (E_RNA) where: Base-Base interactions energy: -382.553 where: short stacking energy: -172.303 Base-Backbone interact. energy: -1.005 local terms energy: -179.779160 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -509.609958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.609958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.105581 (E_RNA) where: Base-Base interactions energy: -350.008 where: short stacking energy: -152.393 Base-Backbone interact. energy: 0.733 local terms energy: -163.830280 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -495.003937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.003937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726528 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -149.207 Base-Backbone interact. energy: -1.693 local terms energy: -169.862663 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -481.155400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.155400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.132899 (E_RNA) where: Base-Base interactions energy: -319.843 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.260 local terms energy: -162.029905 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.977 (S_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: 288 Temperature: 1.150000 Total energy: -490.723300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.723300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.261512 (E_RNA) where: Base-Base interactions energy: -326.810 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.598 local terms energy: -165.854273 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -423.685969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.685969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.058155 (E_RNA) where: Base-Base interactions energy: -271.453 where: short stacking energy: -111.971 Base-Backbone interact. energy: -0.550 local terms energy: -154.055097 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -419.938088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.938088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.783080 (E_RNA) where: Base-Base interactions energy: -285.580 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.115 local terms energy: -142.088094 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -427.028039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.028039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.678695 (E_RNA) where: Base-Base interactions energy: -296.453 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.262 local terms energy: -131.963946 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -380.880650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.880650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.280960 (E_RNA) where: Base-Base interactions energy: -250.159 where: short stacking energy: -116.021 Base-Backbone interact. energy: 0.212 local terms energy: -132.333589 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 1.400 (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: 289 Temperature: 0.900000 Total energy: -564.361079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674788 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.007 local terms energy: -185.689601 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -53.644 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -545.117041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.190813 (E_RNA) where: Base-Base interactions energy: -368.490 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.723 local terms energy: -175.977026 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -531.225459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.225459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.302102 (E_RNA) where: Base-Base interactions energy: -366.136 where: short stacking energy: -160.748 Base-Backbone interact. energy: 0.537 local terms energy: -168.703360 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -519.673390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.673390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.415242 (E_RNA) where: Base-Base interactions energy: -354.384 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.073 local terms energy: -165.959004 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -478.826184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.826184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.101520 (E_RNA) where: Base-Base interactions energy: -331.680 where: short stacking energy: -136.563 Base-Backbone interact. energy: 1.850 local terms energy: -154.272071 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -433.695454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.695454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.085476 (E_RNA) where: Base-Base interactions energy: -300.135 where: short stacking energy: -128.687 Base-Backbone interact. energy: -0.450 local terms energy: -133.500689 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -453.646446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.646446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.154100 (E_RNA) where: Base-Base interactions energy: -299.234 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.041 local terms energy: -154.878448 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -469.635528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.635528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.081394 (E_RNA) where: Base-Base interactions energy: -322.843 where: short stacking energy: -130.550 Base-Backbone interact. energy: -1.172 local terms energy: -146.066372 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -367.198606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.198606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.588953 (E_RNA) where: Base-Base interactions energy: -236.932 where: short stacking energy: -108.130 Base-Backbone interact. energy: -0.262 local terms energy: -135.395235 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -393.930587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.930587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.670635 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.337 local terms energy: -121.628833 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -559.689993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153963 (E_RNA) where: Base-Base interactions energy: -378.070 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.341 local terms energy: -181.742818 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -537.697931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.697931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.196590 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -157.575 Base-Backbone interact. energy: 1.172 local terms energy: -167.065965 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -520.987822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.987822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.634801 (E_RNA) where: Base-Base interactions energy: -347.717 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.069 local terms energy: -173.849533 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -518.724670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.724670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169928 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.003 local terms energy: -167.395096 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -448.445017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.445017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.118131 (E_RNA) where: Base-Base interactions energy: -293.001 where: short stacking energy: -123.622 Base-Backbone interact. energy: 1.195 local terms energy: -157.312393 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -476.260582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.260582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.410732 (E_RNA) where: Base-Base interactions energy: -316.304 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.668 local terms energy: -164.439284 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -448.134586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.134586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.227254 (E_RNA) where: Base-Base interactions energy: -303.770 where: short stacking energy: -125.784 Base-Backbone interact. energy: -1.152 local terms energy: -146.304681 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -412.343658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.343658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.665937 (E_RNA) where: Base-Base interactions energy: -291.376 where: short stacking energy: -119.826 Base-Backbone interact. energy: -0.608 local terms energy: -126.681901 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 6.322 (S_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: 290 Temperature: 1.300000 Total energy: -420.416811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.416811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.215516 (E_RNA) where: Base-Base interactions energy: -277.325 where: short stacking energy: -119.373 Base-Backbone interact. energy: -0.354 local terms energy: -143.536183 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -390.254156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.254156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.611291 (E_RNA) where: Base-Base interactions energy: -260.000 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.096 local terms energy: -139.515101 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -554.742899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.816820 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.159 local terms energy: -184.120349 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -554.523653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.523653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.946590 (E_RNA) where: Base-Base interactions energy: -368.372 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.735 local terms energy: -185.840085 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -532.539101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.539101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.816052 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.593 local terms energy: -162.056857 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -455.951816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.951816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.353523 (E_RNA) where: Base-Base interactions energy: -290.006 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.036 local terms energy: -167.311979 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -496.989478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.989478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.658594 (E_RNA) where: Base-Base interactions energy: -341.877 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.365 local terms energy: -158.416255 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 3.669 (S_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: 291 Temperature: 1.150000 Total energy: -475.492376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.492376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.850466 (E_RNA) where: Base-Base interactions energy: -324.636 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.461 local terms energy: -153.753057 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -448.651598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.651598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.460389 (E_RNA) where: Base-Base interactions energy: -301.872 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.244 local terms energy: -150.344563 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 3.809 (S_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: -442.883268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.883268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.062079 (E_RNA) where: Base-Base interactions energy: -292.963 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.489 local terms energy: -149.609560 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -391.813801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.813801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.675293 (E_RNA) where: Base-Base interactions energy: -263.830 where: short stacking energy: -128.164 Base-Backbone interact. energy: -0.518 local terms energy: -130.326688 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -393.460108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.460108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.087049 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -126.782 Base-Backbone interact. energy: -0.549 local terms energy: -143.331395 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -552.883236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.883236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.419382 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -192.515 Base-Backbone interact. energy: -0.043 local terms energy: -184.380682 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -536.785441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.536950 (E_RNA) where: Base-Base interactions energy: -358.938 where: short stacking energy: -174.724 Base-Backbone interact. energy: 0.112 local terms energy: -178.711476 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -532.003618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.003618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.309099 (E_RNA) where: Base-Base interactions energy: -354.105 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.644 local terms energy: -177.559517 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -463.911847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.911847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.253770 (E_RNA) where: Base-Base interactions energy: -305.758 where: short stacking energy: -134.330 Base-Backbone interact. energy: -0.932 local terms energy: -157.563599 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -490.390955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.390955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.356649 (E_RNA) where: Base-Base interactions energy: -326.109 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.606 local terms energy: -167.641284 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 3.966 (S_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: 292 Temperature: 1.150000 Total energy: -509.920850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.920850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274617 (E_RNA) where: Base-Base interactions energy: -347.176 where: short stacking energy: -157.461 Base-Backbone interact. energy: 0.176 local terms energy: -167.274335 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -462.645754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.645754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.388242 (E_RNA) where: Base-Base interactions energy: -318.229 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.101 local terms energy: -149.058470 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 4.742 (S_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: -425.736139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.736139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.753807 (E_RNA) where: Base-Base interactions energy: -295.292 where: short stacking energy: -127.911 Base-Backbone interact. energy: 0.340 local terms energy: -131.802096 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -384.274167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.274167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.081571 (E_RNA) where: Base-Base interactions energy: -253.187 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.299 local terms energy: -131.595238 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -364.414725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.414725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.236976 (E_RNA) where: Base-Base interactions energy: -244.179 where: short stacking energy: -99.093 Base-Backbone interact. energy: -0.181 local terms energy: -127.876551 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -554.425398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.425398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.486939 (E_RNA) where: Base-Base interactions energy: -375.701 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.356 local terms energy: -178.430829 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -547.706771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.706771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841859 (E_RNA) where: Base-Base interactions energy: -371.985 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.466 local terms energy: -175.390574 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -527.829460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.829460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.744706 (E_RNA) where: Base-Base interactions energy: -349.666 where: short stacking energy: -159.128 Base-Backbone interact. energy: 0.483 local terms energy: -179.561829 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -520.516580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.196914 (E_RNA) where: Base-Base interactions energy: -363.733 where: short stacking energy: -158.162 Base-Backbone interact. energy: -1.291 local terms energy: -162.172648 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -466.660751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.660751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.995068 (E_RNA) where: Base-Base interactions energy: -317.001 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.048 local terms energy: -150.946355 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -490.324604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.324604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.642153 (E_RNA) where: Base-Base interactions energy: -332.674 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.303 local terms energy: -160.665841 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -486.408355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.408355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.580030 (E_RNA) where: Base-Base interactions energy: -324.737 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.065 local terms energy: -164.778472 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -401.864363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.864363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.448991 (E_RNA) where: Base-Base interactions energy: -270.782 where: short stacking energy: -125.569 Base-Backbone interact. energy: 0.538 local terms energy: -138.204485 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -412.860197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.520277 (E_RNA) where: Base-Base interactions energy: -281.231 where: short stacking energy: -117.791 Base-Backbone interact. energy: 0.358 local terms energy: -133.647587 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -374.206497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.206497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.261789 (E_RNA) where: Base-Base interactions energy: -253.669 where: short stacking energy: -105.445 Base-Backbone interact. energy: 0.045 local terms energy: -127.637675 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -554.421617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.421617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.914667 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.010 local terms energy: -178.223298 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -545.993317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197431 (E_RNA) where: Base-Base interactions energy: -369.835 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.514 local terms energy: -175.848860 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -535.920403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.920403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.325724 (E_RNA) where: Base-Base interactions energy: -361.083 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.363 local terms energy: -181.878943 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -498.593506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.593506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.020126 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.012 local terms energy: -175.229414 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -486.994840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.994840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567285 (E_RNA) where: Base-Base interactions energy: -327.453 where: short stacking energy: -141.733 Base-Backbone interact. energy: 0.106 local terms energy: -162.220160 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 2.572 (S_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: 294 Temperature: 1.150000 Total energy: -450.963367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.963367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.381683 (E_RNA) where: Base-Base interactions energy: -300.668 where: short stacking energy: -125.848 Base-Backbone interact. energy: -1.988 local terms energy: -148.725535 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -483.137143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.137143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.516994 (E_RNA) where: Base-Base interactions energy: -334.671 where: short stacking energy: -156.831 Base-Backbone interact. energy: 0.274 local terms energy: -151.120863 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -421.724891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.724891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.228656 (E_RNA) where: Base-Base interactions energy: -290.643 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.735 local terms energy: -136.850614 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -420.395975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.395975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.203629 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -131.951 Base-Backbone interact. energy: -0.281 local terms energy: -142.894024 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. 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: -380.791881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.791881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.179085 (E_RNA) where: Base-Base interactions energy: -260.485 where: short stacking energy: -122.755 Base-Backbone interact. energy: 0.281 local terms energy: -125.974820 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -549.035894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.035894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.746094 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -168.952 Base-Backbone interact. energy: -1.110 local terms energy: -165.802815 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -566.572794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.572794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137749 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.240 local terms energy: -187.654559 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -531.948388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.948388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.265168 (E_RNA) where: Base-Base interactions energy: -369.161 where: short stacking energy: -165.350 Base-Backbone interact. energy: -2.307 local terms energy: -167.797413 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -507.997246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.997246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.999352 (E_RNA) where: Base-Base interactions energy: -346.245 where: short stacking energy: -149.527 Base-Backbone interact. energy: -1.437 local terms energy: -164.317412 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -502.001485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.001485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.038623 (E_RNA) where: Base-Base interactions energy: -342.959 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.125 local terms energy: -159.953980 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -464.361830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.361830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.644104 (E_RNA) where: Base-Base interactions energy: -312.694 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.410 local terms energy: -157.540386 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -434.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.189513 (E_RNA) where: Base-Base interactions energy: -284.818 where: short stacking energy: -126.291 Base-Backbone interact. energy: 1.382 local terms energy: -152.753869 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -430.390548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.390548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.562144 (E_RNA) where: Base-Base interactions energy: -289.823 where: short stacking energy: -130.040 Base-Backbone interact. energy: -0.786 local terms energy: -140.952433 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -384.267371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.267371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.174185 (E_RNA) where: Base-Base interactions energy: -252.023 where: short stacking energy: -113.151 Base-Backbone interact. energy: 0.315 local terms energy: -136.466074 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -373.527423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.527423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.171725 (E_RNA) where: Base-Base interactions energy: -254.015 where: short stacking energy: -106.060 Base-Backbone interact. energy: -0.561 local terms energy: -123.596053 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -543.883844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688225 (E_RNA) where: Base-Base interactions energy: -345.941 where: short stacking energy: -163.798 Base-Backbone interact. energy: -1.770 local terms energy: -196.977953 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -544.898193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.898193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295003 (E_RNA) where: Base-Base interactions energy: -364.708 where: short stacking energy: -171.506 Base-Backbone interact. energy: 0.293 local terms energy: -180.879730 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -512.090335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.090335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.432630 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.200 local terms energy: -160.551248 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -521.456809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.456809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.638384 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.205 local terms energy: -162.155523 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -483.211031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.211031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.572657 (E_RNA) where: Base-Base interactions energy: -324.255 where: short stacking energy: -144.328 Base-Backbone interact. energy: -0.430 local terms energy: -158.888144 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -493.436757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.436757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.584888 (E_RNA) where: Base-Base interactions energy: -336.545 where: short stacking energy: -155.435 Base-Backbone interact. energy: -1.179 local terms energy: -161.860667 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -428.155462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.155462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.356171 (E_RNA) where: Base-Base interactions energy: -297.528 where: short stacking energy: -134.117 Base-Backbone interact. energy: 0.063 local terms energy: -132.890952 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -437.276516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.276516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.404838 (E_RNA) where: Base-Base interactions energy: -292.711 where: short stacking energy: -134.633 Base-Backbone interact. energy: 0.103 local terms energy: -145.796255 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -376.241726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.241726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.575371 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -112.977 Base-Backbone interact. energy: 0.442 local terms energy: -125.120971 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -383.572198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.572198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.315015 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -108.426 Base-Backbone interact. energy: 0.857 local terms energy: -136.090466 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -561.220610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.220610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.694883 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -182.290 Base-Backbone interact. energy: -2.330 local terms energy: -192.231595 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -548.839169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334541 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.503 local terms energy: -173.822050 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -519.352572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.352572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.365756 (E_RNA) where: Base-Base interactions energy: -349.223 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.077 local terms energy: -173.065428 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 3.013 (S_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: 297 Temperature: 1.050000 Total energy: -513.895869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.895869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.449820 (E_RNA) where: Base-Base interactions energy: -350.775 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.430 local terms energy: -169.245359 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -494.489804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.489804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.713078 (E_RNA) where: Base-Base interactions energy: -336.815 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.641 local terms energy: -157.256847 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -472.266201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.266201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.585736 (E_RNA) where: Base-Base interactions energy: -323.558 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.030 local terms energy: -153.997214 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -441.067428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.067428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.628459 (E_RNA) where: Base-Base interactions energy: -292.186 where: short stacking energy: -128.193 Base-Backbone interact. energy: -0.422 local terms energy: -149.020489 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -449.694725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.694725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.366874 (E_RNA) where: Base-Base interactions energy: -298.976 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.003 local terms energy: -151.388677 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -381.818039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.818039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.184449 (E_RNA) where: Base-Base interactions energy: -256.168 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.848 local terms energy: -133.168412 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -377.306733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.306733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104941 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.105 local terms energy: -138.471708 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -551.288808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.288808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918614 (E_RNA) where: Base-Base interactions energy: -389.092 where: short stacking energy: -179.828 Base-Backbone interact. energy: -0.132 local terms energy: -162.694917 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -539.949744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.099783 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.578 local terms energy: -176.105586 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -524.783577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.783577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.193346 (E_RNA) where: Base-Base interactions energy: -353.004 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.899 local terms energy: -177.290999 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -514.957613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.957613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311436 (E_RNA) where: Base-Base interactions energy: -351.947 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.299 local terms energy: -167.064890 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -481.007088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.007088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.845463 (E_RNA) where: Base-Base interactions energy: -323.988 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.661 local terms energy: -160.195836 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -490.601544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.135300 (E_RNA) where: Base-Base interactions energy: -325.015 where: short stacking energy: -146.296 Base-Backbone interact. energy: 1.068 local terms energy: -167.188487 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -453.217661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.217661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.618206 (E_RNA) where: Base-Base interactions energy: -302.184 where: short stacking energy: -138.680 Base-Backbone interact. energy: -0.517 local terms energy: -150.917639 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -461.695447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.695447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.802738 (E_RNA) where: Base-Base interactions energy: -317.318 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.005 local terms energy: -146.480035 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -403.318611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.318611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.974359 (E_RNA) where: Base-Base interactions energy: -272.224 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.095 local terms energy: -134.655543 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -395.846385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.846385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.916611 (E_RNA) where: Base-Base interactions energy: -258.294 where: short stacking energy: -116.730 Base-Backbone interact. energy: -0.236 local terms energy: -138.386614 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -557.979622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.178785 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -176.095 Base-Backbone interact. energy: -0.026 local terms energy: -179.637043 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -537.820934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.820934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.840704 (E_RNA) where: Base-Base interactions energy: -369.715 where: short stacking energy: -167.646 Base-Backbone interact. energy: 0.636 local terms energy: -174.761543 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -517.618257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.618257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.087135 (E_RNA) where: Base-Base interactions energy: -351.017 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.988 local terms energy: -166.082169 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -479.312352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.312352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.353303 (E_RNA) where: Base-Base interactions energy: -322.666 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.786 local terms energy: -160.901075 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -504.070041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.070041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.652230 (E_RNA) where: Base-Base interactions energy: -341.798 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.758 local terms energy: -166.095659 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -480.638707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.638707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.118628 (E_RNA) where: Base-Base interactions energy: -320.834 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.098 local terms energy: -160.186426 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -464.923357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.923357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.497324 (E_RNA) where: Base-Base interactions energy: -317.823 where: short stacking energy: -145.773 Base-Backbone interact. energy: 2.106 local terms energy: -149.780273 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -471.327339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.327339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.738895 (E_RNA) where: Base-Base interactions energy: -311.475 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.061 local terms energy: -162.203658 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -393.378869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.378869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.532712 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -122.688 Base-Backbone interact. energy: -0.348 local terms energy: -126.400930 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -389.774674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.774674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.235664 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.428 local terms energy: -126.232450 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -557.240235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.240235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.364468 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.436 local terms energy: -178.653712 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -534.832594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.832594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.095954 (E_RNA) where: Base-Base interactions energy: -368.557 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.958 local terms energy: -170.580865 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -531.561145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.561145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694531 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.448 local terms energy: -178.678790 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -481.562737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.562737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.706495 (E_RNA) where: Base-Base interactions energy: -331.297 where: short stacking energy: -151.623 Base-Backbone interact. energy: 3.854 local terms energy: -159.264032 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -523.513083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.513083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.245286 (E_RNA) where: Base-Base interactions energy: -349.863 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.529 local terms energy: -177.853104 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 4.732 (S_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: 300 Temperature: 1.150000 Total energy: -497.839474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.839474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267875 (E_RNA) where: Base-Base interactions energy: -337.660 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.053 local terms energy: -160.555117 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -482.917476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.917476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.170944 (E_RNA) where: Base-Base interactions energy: -334.227 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.461 local terms energy: -148.482584 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -463.031384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.031384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.241075 (E_RNA) where: Base-Base interactions energy: -316.445 where: short stacking energy: -134.122 Base-Backbone interact. energy: 0.647 local terms energy: -147.443004 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -399.244884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.244884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.004545 (E_RNA) where: Base-Base interactions energy: -254.867 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.779 local terms energy: -144.358526 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.760 (S_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: 300 Temperature: 1.350000 Total energy: -392.495729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.495729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.756352 (E_RNA) where: Base-Base interactions energy: -275.977 where: short stacking energy: -107.929 Base-Backbone interact. energy: -0.618 local terms energy: -119.161170 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -558.445664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.445664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365473 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -175.878 Base-Backbone interact. energy: -0.640 local terms energy: -174.967981 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 1.920 (S_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: 301 Temperature: 0.950000 Total energy: -539.744400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.744400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270279 (E_RNA) where: Base-Base interactions energy: -369.408 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.145 local terms energy: -170.717612 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -529.589832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.589832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.789669 (E_RNA) where: Base-Base interactions energy: -360.312 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.023 local terms energy: -174.455367 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -502.043059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.043059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.469436 (E_RNA) where: Base-Base interactions energy: -353.191 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.125 local terms energy: -154.153650 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -500.061892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.885079 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -157.257 Base-Backbone interact. energy: -1.034 local terms energy: -165.508563 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -511.980383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.980383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.313104 (E_RNA) where: Base-Base interactions energy: -347.164 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.639 local terms energy: -164.510090 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -472.529972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.529972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.174898 (E_RNA) where: Base-Base interactions energy: -303.766 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.013 local terms energy: -169.395775 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -417.657668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.657668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.471606 (E_RNA) where: Base-Base interactions energy: -282.283 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.145 local terms energy: -136.044348 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -434.926586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.926586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.655441 (E_RNA) where: Base-Base interactions energy: -293.826 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.640 local terms energy: -141.189786 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -375.466991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.466991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.845483 (E_RNA) where: Base-Base interactions energy: -257.319 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.579 local terms energy: -117.948444 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -561.838399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051256 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -177.659 Base-Backbone interact. energy: -0.889 local terms energy: -178.014039 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -550.341112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.341112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058916 (E_RNA) where: Base-Base interactions energy: -369.508 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.010 local terms energy: -181.541031 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -505.525366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.525366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.017490 (E_RNA) where: Base-Base interactions energy: -363.909 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.570 local terms energy: -146.538171 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -511.021501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.021501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.921627 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.935 local terms energy: -161.405589 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 7.900 (S_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: 302 Temperature: 1.100000 Total energy: -502.406243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.406243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.968330 (E_RNA) where: Base-Base interactions energy: -342.734 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.546 local terms energy: -159.688504 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -480.094014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.094014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.991649 (E_RNA) where: Base-Base interactions energy: -336.987 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.390 local terms energy: -149.614088 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 6.898 (S_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: 302 Temperature: 1.200000 Total energy: -469.876791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.876791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.705744 (E_RNA) where: Base-Base interactions energy: -332.577 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.034 local terms energy: -139.094701 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -406.946774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.946774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.715115 (E_RNA) where: Base-Base interactions energy: -272.211 where: short stacking energy: -130.227 Base-Backbone interact. energy: 3.429 local terms energy: -138.932868 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -464.369582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.369582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.388204 (E_RNA) where: Base-Base interactions energy: -325.070 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.205 local terms energy: -140.112805 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -405.857396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.857396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.209505 (E_RNA) where: Base-Base interactions energy: -266.192 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.095 local terms energy: -140.921903 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -554.607637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.655536 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -176.988 Base-Backbone interact. energy: -0.014 local terms energy: -181.869187 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -558.734838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468645 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.422 local terms energy: -172.670190 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -537.292199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548012 (E_RNA) where: Base-Base interactions energy: -380.716 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.523 local terms energy: -159.308598 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -523.726627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840241 (E_RNA) where: Base-Base interactions energy: -352.693 where: short stacking energy: -157.178 Base-Backbone interact. energy: -1.034 local terms energy: -170.113561 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -494.186586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.186586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134118 (E_RNA) where: Base-Base interactions energy: -339.659 where: short stacking energy: -154.300 Base-Backbone interact. energy: -1.381 local terms energy: -161.094934 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 7.948 (S_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: 303 Temperature: 1.150000 Total energy: -496.852168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.852168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.638059 (E_RNA) where: Base-Base interactions energy: -337.056 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.124 local terms energy: -160.457665 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -469.043349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.043349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.588493 (E_RNA) where: Base-Base interactions energy: -314.807 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.272 local terms energy: -161.509452 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -449.429669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.429669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.942340 (E_RNA) where: Base-Base interactions energy: -304.863 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.267 local terms energy: -144.812155 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -405.336475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.336475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.592301 (E_RNA) where: Base-Base interactions energy: -275.901 where: short stacking energy: -116.459 Base-Backbone interact. energy: 0.867 local terms energy: -131.558332 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -425.417824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.417824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.066816 (E_RNA) where: Base-Base interactions energy: -305.533 where: short stacking energy: -134.449 Base-Backbone interact. energy: -1.235 local terms energy: -119.299178 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -557.314471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.314471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.450392 (E_RNA) where: Base-Base interactions energy: -370.145 where: short stacking energy: -171.518 Base-Backbone interact. energy: -1.066 local terms energy: -186.240009 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -527.834349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.834349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.502501 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.117 local terms energy: -177.805489 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -528.681494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.681494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.198127 (E_RNA) where: Base-Base interactions energy: -375.249 where: short stacking energy: -156.452 Base-Backbone interact. energy: -1.641 local terms energy: -155.307697 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -540.368080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.368080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.213099 (E_RNA) where: Base-Base interactions energy: -359.981 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.432 local terms energy: -180.800959 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -513.989502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.989502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.060306 (E_RNA) where: Base-Base interactions energy: -361.244 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.238 local terms energy: -159.577907 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -503.051823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.051823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.266494 (E_RNA) where: Base-Base interactions energy: -342.679 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.602 local terms energy: -159.986032 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -465.666946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.666946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.649667 (E_RNA) where: Base-Base interactions energy: -312.943 where: short stacking energy: -143.271 Base-Backbone interact. energy: 0.826 local terms energy: -161.532718 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 7.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -435.875308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.875308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.186239 (E_RNA) where: Base-Base interactions energy: -298.309 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.272 local terms energy: -138.605046 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -417.191252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.191252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.522868 (E_RNA) where: Base-Base interactions energy: -272.951 where: short stacking energy: -120.457 Base-Backbone interact. energy: -0.157 local terms energy: -144.415558 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -399.071801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.071801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.493203 (E_RNA) where: Base-Base interactions energy: -266.003 where: short stacking energy: -123.243 Base-Backbone interact. energy: -0.402 local terms energy: -133.088250 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -563.353556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.764132 (E_RNA) where: Base-Base interactions energy: -377.813 where: short stacking energy: -180.091 Base-Backbone interact. energy: -0.078 local terms energy: -185.873485 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -543.088726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.088726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.911856 (E_RNA) where: Base-Base interactions energy: -364.105 where: short stacking energy: -152.473 Base-Backbone interact. energy: -1.176 local terms energy: -181.631286 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -512.177967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.518494 (E_RNA) where: Base-Base interactions energy: -334.124 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.361 local terms energy: -179.033583 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -513.275222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.275222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.763849 (E_RNA) where: Base-Base interactions energy: -353.320 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.145 local terms energy: -160.298533 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -518.439613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.439613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909634 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -163.061 Base-Backbone interact. energy: 0.163 local terms energy: -172.119372 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 8.470 (S_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: 305 Temperature: 1.150000 Total energy: -497.050664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.050664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.042331 (E_RNA) where: Base-Base interactions energy: -337.637 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.319 local terms energy: -160.086190 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -466.011429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.011429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.794056 (E_RNA) where: Base-Base interactions energy: -328.909 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.295 local terms energy: -147.589911 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 10.783 (S_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: 305 Temperature: 1.250000 Total energy: -411.195049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.195049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.517899 (E_RNA) where: Base-Base interactions energy: -268.974 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.930 local terms energy: -141.613660 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -385.733990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.733990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.999102 (E_RNA) where: Base-Base interactions energy: -258.650 where: short stacking energy: -112.240 Base-Backbone interact. energy: -0.097 local terms energy: -129.251414 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -403.012526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.012526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.567116 (E_RNA) where: Base-Base interactions energy: -259.854 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.182 local terms energy: -144.531512 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 1.555 (S_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: 306 Temperature: 0.900000 Total energy: -564.168768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.535641 (E_RNA) where: Base-Base interactions energy: -380.148 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.162 local terms energy: -184.226172 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -542.334753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.334753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.047863 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -162.828 Base-Backbone interact. energy: 0.216 local terms energy: -173.740637 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -534.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.958017 (E_RNA) where: Base-Base interactions energy: -364.345 where: short stacking energy: -178.145 Base-Backbone interact. energy: -0.053 local terms energy: -171.559068 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -519.153979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.560996 (E_RNA) where: Base-Base interactions energy: -356.757 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.424 local terms energy: -162.380722 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -495.701253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.701253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.208672 (E_RNA) where: Base-Base interactions energy: -342.196 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.765 local terms energy: -153.247541 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -502.375448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.375448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.330048 (E_RNA) where: Base-Base interactions energy: -346.447 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.736 local terms energy: -162.147238 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 6.955 (S_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: 306 Temperature: 1.200000 Total energy: -472.011243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.011243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.999545 (E_RNA) where: Base-Base interactions energy: -318.781 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.190 local terms energy: -162.028449 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 8.988 (S_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: 306 Temperature: 1.250000 Total energy: -414.913149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.913149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.352268 (E_RNA) where: Base-Base interactions energy: -281.532 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.143 local terms energy: -133.676799 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -388.397546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.397546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.164680 (E_RNA) where: Base-Base interactions energy: -258.086 where: short stacking energy: -114.532 Base-Backbone interact. energy: -0.075 local terms energy: -132.003430 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -410.064664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.064664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.521103 (E_RNA) where: Base-Base interactions energy: -283.419 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.169 local terms energy: -127.932229 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -558.121700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.121700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306888 (E_RNA) where: Base-Base interactions energy: -367.003 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.108 local terms energy: -191.196311 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -533.685049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393107 (E_RNA) where: Base-Base interactions energy: -360.412 where: short stacking energy: -162.718 Base-Backbone interact. energy: -1.545 local terms energy: -172.436124 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -521.063897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.063897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104768 (E_RNA) where: Base-Base interactions energy: -358.545 where: short stacking energy: -156.177 Base-Backbone interact. energy: 0.144 local terms energy: -165.704026 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -518.656499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.656499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.485605 (E_RNA) where: Base-Base interactions energy: -342.092 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.657 local terms energy: -176.736460 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -484.015979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.015979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.128143 (E_RNA) where: Base-Base interactions energy: -335.146 where: short stacking energy: -137.180 Base-Backbone interact. energy: 0.358 local terms energy: -149.340260 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -478.407829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.407829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.995745 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -137.744 Base-Backbone interact. energy: 0.794 local terms energy: -168.745225 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 7.588 (S_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: 307 Temperature: 1.200000 Total energy: -449.086609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.086609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.723855 (E_RNA) where: Base-Base interactions energy: -312.432 where: short stacking energy: -139.251 Base-Backbone interact. energy: 3.887 local terms energy: -149.179360 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -433.023849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.023849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.610038 (E_RNA) where: Base-Base interactions energy: -286.815 where: short stacking energy: -124.905 Base-Backbone interact. energy: 1.858 local terms energy: -150.653879 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 2.586 (S_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: 307 Temperature: 1.300000 Total energy: -404.892161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.892161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.327936 (E_RNA) where: Base-Base interactions energy: -275.331 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.478 local terms energy: -129.518584 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -392.730923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.730923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.108427 (E_RNA) where: Base-Base interactions energy: -256.570 where: short stacking energy: -111.684 Base-Backbone interact. energy: -1.599 local terms energy: -134.940334 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -550.885279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052202 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.393 local terms energy: -191.306779 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -539.976902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.976902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.712047 (E_RNA) where: Base-Base interactions energy: -368.861 where: short stacking energy: -167.215 Base-Backbone interact. energy: -1.601 local terms energy: -170.249985 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -517.010505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.010505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.795273 (E_RNA) where: Base-Base interactions energy: -367.613 where: short stacking energy: -143.555 Base-Backbone interact. energy: 2.274 local terms energy: -156.456114 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 4.785 (S_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: 308 Temperature: 1.050000 Total energy: -527.252160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.252160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.724625 (E_RNA) where: Base-Base interactions energy: -358.211 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.031 local terms energy: -169.482693 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -516.861053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.861053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.598267 (E_RNA) where: Base-Base interactions energy: -347.214 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.208 local terms energy: -181.176506 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 11.737 (S_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: 308 Temperature: 1.150000 Total energy: -476.049879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.049879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.323897 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.292 local terms energy: -149.677914 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -479.106096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.284727 (E_RNA) where: Base-Base interactions energy: -324.556 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.697 local terms energy: -157.032558 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -452.322173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.322173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.607943 (E_RNA) where: Base-Base interactions energy: -324.114 where: short stacking energy: -140.830 Base-Backbone interact. energy: 5.807 local terms energy: -142.300666 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -414.234567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.234567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.837039 (E_RNA) where: Base-Base interactions energy: -278.430 where: short stacking energy: -128.684 Base-Backbone interact. energy: 0.031 local terms energy: -136.437595 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -376.556907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.556907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.791510 (E_RNA) where: Base-Base interactions energy: -244.288 where: short stacking energy: -98.499 Base-Backbone interact. energy: 1.765 local terms energy: -134.267634 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -560.377941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.653586 (E_RNA) where: Base-Base interactions energy: -378.988 where: short stacking energy: -177.272 Base-Backbone interact. energy: -0.896 local terms energy: -180.769861 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -548.586181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.383007 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.117 local terms energy: -167.786353 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -547.460056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.460056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.962876 (E_RNA) where: Base-Base interactions energy: -369.066 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.233 local terms energy: -178.664326 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -510.520848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.520848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.195668 (E_RNA) where: Base-Base interactions energy: -351.476 where: short stacking energy: -176.968 Base-Backbone interact. energy: -0.182 local terms energy: -168.537692 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -517.021071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.021071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.482243 (E_RNA) where: Base-Base interactions energy: -337.382 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.335 local terms energy: -179.765200 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -482.717233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.717233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.661096 (E_RNA) where: Base-Base interactions energy: -329.078 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.073 local terms energy: -154.509586 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -461.347430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.347430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.207883 (E_RNA) where: Base-Base interactions energy: -318.873 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.067 local terms energy: -144.268745 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -438.364838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.364838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.582904 (E_RNA) where: Base-Base interactions energy: -305.912 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.205 local terms energy: -140.465709 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -433.861713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.861713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.445923 (E_RNA) where: Base-Base interactions energy: -289.862 where: short stacking energy: -119.958 Base-Backbone interact. energy: -1.001 local terms energy: -143.582856 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -395.319854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.319854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.562669 (E_RNA) where: Base-Base interactions energy: -263.293 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.839 local terms energy: -131.430044 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -551.146771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.146771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833340 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -176.231 Base-Backbone interact. energy: -0.954 local terms energy: -171.523745 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -534.003361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.003361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.361059 (E_RNA) where: Base-Base interactions energy: -360.699 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.185 local terms energy: -174.476230 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -529.870148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.870148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729698 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.486 local terms energy: -169.862704 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -528.734274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475112 (E_RNA) where: Base-Base interactions energy: -363.419 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.892 local terms energy: -172.164501 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -539.855633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.855633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.427093 (E_RNA) where: Base-Base interactions energy: -371.561 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.069 local terms energy: -168.796209 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -459.256601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.256601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.297332 (E_RNA) where: Base-Base interactions energy: -318.309 where: short stacking energy: -134.916 Base-Backbone interact. energy: 0.625 local terms energy: -142.612404 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -462.547817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.547817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.813997 (E_RNA) where: Base-Base interactions energy: -324.827 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.222 local terms energy: -137.765555 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -423.629123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.629123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.528704 (E_RNA) where: Base-Base interactions energy: -288.383 where: short stacking energy: -119.130 Base-Backbone interact. energy: -1.259 local terms energy: -142.886834 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -405.024989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.024989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.089470 (E_RNA) where: Base-Base interactions energy: -273.355 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.440 local terms energy: -131.294150 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -376.262354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.262354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.452450 (E_RNA) where: Base-Base interactions energy: -248.418 where: short stacking energy: -109.174 Base-Backbone interact. energy: -0.288 local terms energy: -128.746291 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. 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: -545.917183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.917183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.353185 (E_RNA) where: Base-Base interactions energy: -376.199 where: short stacking energy: -174.575 Base-Backbone interact. energy: -1.578 local terms energy: -170.576448 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -541.701798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.800587 (E_RNA) where: Base-Base interactions energy: -359.217 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.128 local terms energy: -182.456268 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -512.080477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.080477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.257629 (E_RNA) where: Base-Base interactions energy: -339.569 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.482 local terms energy: -172.206794 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -518.410996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.410996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.225018 (E_RNA) where: Base-Base interactions energy: -343.191 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.614 local terms energy: -181.419962 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -501.634530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.634530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.526840 (E_RNA) where: Base-Base interactions energy: -339.904 where: short stacking energy: -163.611 Base-Backbone interact. energy: 0.627 local terms energy: -163.249397 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -479.813324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.813324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.610640 (E_RNA) where: Base-Base interactions energy: -338.985 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.601 local terms energy: -141.025096 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -455.224569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.224569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.910673 (E_RNA) where: Base-Base interactions energy: -303.342 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.122 local terms energy: -152.447282 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -422.772851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.772851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.214942 (E_RNA) where: Base-Base interactions energy: -284.273 where: short stacking energy: -137.404 Base-Backbone interact. energy: 0.369 local terms energy: -140.310709 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -351.317797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.317797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.229144 (E_RNA) where: Base-Base interactions energy: -227.043 where: short stacking energy: -87.202 Base-Backbone interact. energy: 0.579 local terms energy: -132.764734 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 7.911 (S_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: 311 Temperature: 1.350000 Total energy: -388.100964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.100964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.220324 (E_RNA) where: Base-Base interactions energy: -266.566 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.170 local terms energy: -122.484356 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -558.961160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.961160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.218213 (E_RNA) where: Base-Base interactions energy: -378.376 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.122 local terms energy: -181.720986 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -544.965459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.965459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.052919 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -157.460 Base-Backbone interact. energy: -0.829 local terms energy: -162.909856 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -517.167682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.167682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.279984 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.265 local terms energy: -170.695438 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -498.332799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.332799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.391196 (E_RNA) where: Base-Base interactions energy: -345.701 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.254 local terms energy: -161.436744 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -508.026021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.466556 (E_RNA) where: Base-Base interactions energy: -358.011 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.906 local terms energy: -149.549300 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -476.238101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.452664 (E_RNA) where: Base-Base interactions energy: -312.014 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.804 local terms energy: -163.635319 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -425.860872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.860872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.728637 (E_RNA) where: Base-Base interactions energy: -286.740 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.162 local terms energy: -139.826630 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -412.547019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.547019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.066166 (E_RNA) where: Base-Base interactions energy: -265.167 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.410 local terms energy: -147.488947 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -403.992438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.992438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.325974 (E_RNA) where: Base-Base interactions energy: -280.244 where: short stacking energy: -128.758 Base-Backbone interact. energy: 0.161 local terms energy: -124.242332 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -382.496774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.496774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.862341 (E_RNA) where: Base-Base interactions energy: -255.640 where: short stacking energy: -108.883 Base-Backbone interact. energy: -0.182 local terms energy: -129.039658 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -558.938221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286554 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -170.178 Base-Backbone interact. energy: -1.428 local terms energy: -172.198213 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -538.182757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.182757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.814612 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -155.668 Base-Backbone interact. energy: 0.024 local terms energy: -175.380048 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 3.632 (S_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: 313 Temperature: 1.000000 Total energy: -521.912127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.912127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614477 (E_RNA) where: Base-Base interactions energy: -344.120 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.287 local terms energy: -178.207385 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -522.171375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.171375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167760 (E_RNA) where: Base-Base interactions energy: -345.555 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.130 local terms energy: -178.482302 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -499.058879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.058879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.458160 (E_RNA) where: Base-Base interactions energy: -338.160 where: short stacking energy: -161.917 Base-Backbone interact. energy: 0.843 local terms energy: -172.141116 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -432.224794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.224794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.948676 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.160 local terms energy: -135.010329 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -442.677405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.677405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.178352 (E_RNA) where: Base-Base interactions energy: -290.150 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.387 local terms energy: -152.640646 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -425.642110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.642110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.851870 (E_RNA) where: Base-Base interactions energy: -288.622 where: short stacking energy: -129.305 Base-Backbone interact. energy: -2.010 local terms energy: -136.219824 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -403.602173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.602173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.676978 (E_RNA) where: Base-Base interactions energy: -263.602 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.267 local terms energy: -141.808259 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -405.514706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.514706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.915478 (E_RNA) where: Base-Base interactions energy: -285.123 where: short stacking energy: -122.963 Base-Backbone interact. energy: -0.828 local terms energy: -125.964450 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -554.002157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.463416 (E_RNA) where: Base-Base interactions energy: -374.830 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.349 local terms energy: -179.285198 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -535.958836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.170440 (E_RNA) where: Base-Base interactions energy: -364.853 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.232 local terms energy: -176.085302 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -520.273305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.273305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.827579 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.218 local terms energy: -169.743790 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -496.420850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.420850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.925145 (E_RNA) where: Base-Base interactions energy: -337.723 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.461 local terms energy: -159.741448 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -489.491501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.491501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.612743 (E_RNA) where: Base-Base interactions energy: -332.775 where: short stacking energy: -146.118 Base-Backbone interact. energy: -0.159 local terms energy: -165.678162 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -457.928897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.928897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.525955 (E_RNA) where: Base-Base interactions energy: -296.479 where: short stacking energy: -142.292 Base-Backbone interact. energy: -0.514 local terms energy: -161.533412 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -437.856022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.856022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.262139 (E_RNA) where: Base-Base interactions energy: -291.031 where: short stacking energy: -143.686 Base-Backbone interact. energy: -0.107 local terms energy: -147.124017 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -428.113482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.113482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.492928 (E_RNA) where: Base-Base interactions energy: -283.965 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.226 local terms energy: -144.302102 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -402.203866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.203866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.905647 (E_RNA) where: Base-Base interactions energy: -269.281 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.367 local terms energy: -140.257223 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -385.741870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.619253 (E_RNA) where: Base-Base interactions energy: -256.280 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.260 local terms energy: -130.078450 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -559.673799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.673799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681153 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.803 local terms energy: -182.985625 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -546.302285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927019 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -183.490 Base-Backbone interact. energy: -0.618 local terms energy: -178.966190 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 3.625 (S_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: 315 Temperature: 1.000000 Total energy: -539.418283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.418283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636781 (E_RNA) where: Base-Base interactions energy: -360.392 where: short stacking energy: -176.519 Base-Backbone interact. energy: 0.766 local terms energy: -181.010217 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -507.657484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.657484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.934170 (E_RNA) where: Base-Base interactions energy: -343.955 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.250 local terms energy: -172.729289 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 9.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -514.743408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.743408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904843 (E_RNA) where: Base-Base interactions energy: -353.819 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.071 local terms energy: -161.015065 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -426.166948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.166948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.594630 (E_RNA) where: Base-Base interactions energy: -282.985 where: short stacking energy: -134.629 Base-Backbone interact. energy: -0.846 local terms energy: -142.763744 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -444.970673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.970673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.975964 (E_RNA) where: Base-Base interactions energy: -300.678 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.309 local terms energy: -144.988667 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -424.672395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.672395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.050869 (E_RNA) where: Base-Base interactions energy: -288.322 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.199 local terms energy: -139.529187 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -405.975315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.975315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.290627 (E_RNA) where: Base-Base interactions energy: -265.832 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.296 local terms energy: -142.163084 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -392.558801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.558801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.770681 (E_RNA) where: Base-Base interactions energy: -279.188 where: short stacking energy: -117.291 Base-Backbone interact. energy: 0.397 local terms energy: -113.980074 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -563.288587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814742 (E_RNA) where: Base-Base interactions energy: -393.701 where: short stacking energy: -181.897 Base-Backbone interact. energy: -0.702 local terms energy: -173.411471 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 4.526 (S_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: 316 Temperature: 0.950000 Total energy: -555.950129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076669 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -179.400 Base-Backbone interact. energy: -0.616 local terms energy: -171.340780 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -525.702905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.702905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.692142 (E_RNA) where: Base-Base interactions energy: -361.678 where: short stacking energy: -167.583 Base-Backbone interact. energy: 0.327 local terms energy: -175.341053 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 10.989 (S_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: 316 Temperature: 1.050000 Total energy: -528.892866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.892866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.150735 (E_RNA) where: Base-Base interactions energy: -361.092 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.632 local terms energy: -167.425961 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -488.739569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.739569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.252509 (E_RNA) where: Base-Base interactions energy: -324.966 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.076 local terms energy: -167.211422 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -444.974441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.974441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.197156 (E_RNA) where: Base-Base interactions energy: -294.104 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.012 local terms energy: -152.081961 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -423.637808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.637808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.538869 (E_RNA) where: Base-Base interactions energy: -290.043 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.421 local terms energy: -137.074200 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -422.561992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.561992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.928655 (E_RNA) where: Base-Base interactions energy: -283.904 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.456 local terms energy: -139.568418 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -405.755103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.755103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.081362 (E_RNA) where: Base-Base interactions energy: -270.785 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.165 local terms energy: -135.130779 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -382.856569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.856569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.846069 (E_RNA) where: Base-Base interactions energy: -257.901 where: short stacking energy: -110.375 Base-Backbone interact. energy: -0.051 local terms energy: -126.893656 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -548.367520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.367520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543758 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.197 local terms energy: -173.950195 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -562.369194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.822290 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -183.552 Base-Backbone interact. energy: -0.219 local terms energy: -187.715246 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -530.927601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.927601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117957 (E_RNA) where: Base-Base interactions energy: -372.908 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.116 local terms energy: -169.094206 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 11.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -531.784232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.784232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.329420 (E_RNA) where: Base-Base interactions energy: -354.586 where: short stacking energy: -162.690 Base-Backbone interact. energy: 0.000 local terms energy: -180.743232 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -460.304563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.304563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.169964 (E_RNA) where: Base-Base interactions energy: -321.249 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.200 local terms energy: -143.721144 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -455.997186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.997186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.739047 (E_RNA) where: Base-Base interactions energy: -303.774 where: short stacking energy: -134.192 Base-Backbone interact. energy: -0.311 local terms energy: -152.654275 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -442.859128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.859128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.907309 (E_RNA) where: Base-Base interactions energy: -302.237 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.681 local terms energy: -143.989638 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -419.862473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.862473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.229799 (E_RNA) where: Base-Base interactions energy: -274.804 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.238 local terms energy: -145.187925 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -417.987709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.987709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.193273 (E_RNA) where: Base-Base interactions energy: -289.697 where: short stacking energy: -128.761 Base-Backbone interact. energy: 0.843 local terms energy: -129.339925 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -395.996890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.996890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.818180 (E_RNA) where: Base-Base interactions energy: -279.937 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.256 local terms energy: -121.625496 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -556.367362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.367362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.189664 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -181.362 Base-Backbone interact. energy: -1.365 local terms energy: -180.670998 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -551.406853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.406853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866745 (E_RNA) where: Base-Base interactions energy: -369.688 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.803 local terms energy: -185.375287 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -56.731 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -524.771039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.771039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.225109 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.077 local terms energy: -171.516565 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -519.814945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.814945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860817 (E_RNA) where: Base-Base interactions energy: -365.577 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.467 local terms energy: -165.816279 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -472.270051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.270051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.808867 (E_RNA) where: Base-Base interactions energy: -317.289 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.661 local terms energy: -159.858958 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -460.351557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.351557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.881633 (E_RNA) where: Base-Base interactions energy: -303.974 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.204 local terms energy: -159.703626 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 3.530 (S_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: 318 Temperature: 1.200000 Total energy: -447.074683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.074683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.129656 (E_RNA) where: Base-Base interactions energy: -298.843 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.334 local terms energy: -151.952027 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -438.563123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.563123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.464646 (E_RNA) where: Base-Base interactions energy: -294.676 where: short stacking energy: -128.416 Base-Backbone interact. energy: -0.282 local terms energy: -144.506499 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -423.191818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.191818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.602354 (E_RNA) where: Base-Base interactions energy: -299.826 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.412 local terms energy: -130.364731 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -404.814121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.814121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.452788 (E_RNA) where: Base-Base interactions energy: -274.146 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.617 local terms energy: -130.690643 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -556.100315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.100315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.000730 (E_RNA) where: Base-Base interactions energy: -371.236 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.314 local terms energy: -185.450926 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -541.349374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484253 (E_RNA) where: Base-Base interactions energy: -366.418 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.319 local terms energy: -182.746725 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -54.372 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -527.478775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.478775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127349 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.292 local terms energy: -162.701526 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -504.586429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.586429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.276269 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.738 local terms energy: -164.169310 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -488.611205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.611205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.340842 (E_RNA) where: Base-Base interactions energy: -338.768 where: short stacking energy: -152.709 Base-Backbone interact. energy: 0.561 local terms energy: -156.134076 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -447.300780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.300780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.217913 (E_RNA) where: Base-Base interactions energy: -310.846 where: short stacking energy: -134.187 Base-Backbone interact. energy: -1.050 local terms energy: -140.322006 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -449.416507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.416507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.827422 (E_RNA) where: Base-Base interactions energy: -300.900 where: short stacking energy: -138.619 Base-Backbone interact. energy: -0.119 local terms energy: -153.807680 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -437.608444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.608444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.496987 (E_RNA) where: Base-Base interactions energy: -310.851 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.123 local terms energy: -127.523075 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -421.959902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.959902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.947850 (E_RNA) where: Base-Base interactions energy: -283.903 where: short stacking energy: -121.288 Base-Backbone interact. energy: -0.090 local terms energy: -143.955157 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 5.988 (S_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: 319 Temperature: 1.350000 Total energy: -375.156085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.156085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.363807 (E_RNA) where: Base-Base interactions energy: -258.595 where: short stacking energy: -117.652 Base-Backbone interact. energy: -0.034 local terms energy: -120.735512 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -570.156057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908130 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.091 local terms energy: -184.927530 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -57.335 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -527.995444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.995444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233915 (E_RNA) where: Base-Base interactions energy: -365.301 where: short stacking energy: -156.339 Base-Backbone interact. energy: 3.696 local terms energy: -173.628512 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -524.643301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.643301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.796399 (E_RNA) where: Base-Base interactions energy: -348.874 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.343 local terms energy: -183.578581 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -502.784686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.784686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.737359 (E_RNA) where: Base-Base interactions energy: -345.321 where: short stacking energy: -159.511 Base-Backbone interact. energy: 1.108 local terms energy: -164.524898 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -477.272331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.272331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.067200 (E_RNA) where: Base-Base interactions energy: -319.270 where: short stacking energy: -143.052 Base-Backbone interact. energy: -0.207 local terms energy: -167.590420 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -476.141077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.141077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.821518 (E_RNA) where: Base-Base interactions energy: -333.049 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.401 local terms energy: -146.372164 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -443.777280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.777280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.621274 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.242 local terms energy: -155.555632 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -422.661215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.661215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.090953 (E_RNA) where: Base-Base interactions energy: -286.464 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.045 local terms energy: -139.581751 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -395.567252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.567252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.936931 (E_RNA) where: Base-Base interactions energy: -253.506 where: short stacking energy: -131.094 Base-Backbone interact. energy: -0.077 local terms energy: -145.353864 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -387.515298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.515298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.516425 (E_RNA) where: Base-Base interactions energy: -257.874 where: short stacking energy: -121.495 Base-Backbone interact. energy: -0.596 local terms energy: -134.046282 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -558.409953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.961779 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -176.359 Base-Backbone interact. energy: -0.570 local terms energy: -190.497120 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -537.636220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.636220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192083 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.949 local terms energy: -174.825162 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -511.773380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.773380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.031370 (E_RNA) where: Base-Base interactions energy: -367.037 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.297 local terms energy: -154.697711 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 10.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -512.111978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.111978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.085319 (E_RNA) where: Base-Base interactions energy: -351.754 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.175 local terms energy: -168.156284 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -481.051734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.051734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164967 (E_RNA) where: Base-Base interactions energy: -323.753 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.674 local terms energy: -163.738272 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -472.999152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.999152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.657273 (E_RNA) where: Base-Base interactions energy: -320.240 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.352 local terms energy: -155.064798 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -426.499196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.499196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.587167 (E_RNA) where: Base-Base interactions energy: -292.704 where: short stacking energy: -125.650 Base-Backbone interact. energy: 0.325 local terms energy: -137.208134 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -415.940886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.940886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018785 (E_RNA) where: Base-Base interactions energy: -272.768 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.470 local terms energy: -146.780662 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -427.274265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.274265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.461604 (E_RNA) where: Base-Base interactions energy: -308.194 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.713 local terms energy: -121.554599 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -389.314123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.314123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.743170 (E_RNA) where: Base-Base interactions energy: -254.993 where: short stacking energy: -124.088 Base-Backbone interact. energy: -0.594 local terms energy: -137.156588 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -547.538870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641319 (E_RNA) where: Base-Base interactions energy: -371.366 where: short stacking energy: -189.631 Base-Backbone interact. energy: -0.004 local terms energy: -182.270671 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -553.065647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782554 (E_RNA) where: Base-Base interactions energy: -369.413 where: short stacking energy: -176.152 Base-Backbone interact. energy: -1.278 local terms energy: -184.092004 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -528.101035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.101035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.663276 (E_RNA) where: Base-Base interactions energy: -363.903 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.032 local terms energy: -170.729043 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -520.822603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.822603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.994606 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.591 local terms energy: -169.846873 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -55.666 Dist. restrs. and SS energy: 11.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -499.126217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.126217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.013179 (E_RNA) where: Base-Base interactions energy: -341.573 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.198 local terms energy: -161.241542 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 3.887 (S_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: 322 Temperature: 1.150000 Total energy: -488.485436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.485436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.558264 (E_RNA) where: Base-Base interactions energy: -332.907 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.651 local terms energy: -160.000592 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -410.434340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.434340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.082593 (E_RNA) where: Base-Base interactions energy: -266.716 where: short stacking energy: -131.968 Base-Backbone interact. energy: 0.472 local terms energy: -146.838426 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -452.892095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.892095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.632335 (E_RNA) where: Base-Base interactions energy: -301.706 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.073 local terms energy: -153.853305 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. 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: -393.190211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.190211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.201737 (E_RNA) where: Base-Base interactions energy: -254.866 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.247 local terms energy: -142.089592 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -388.575862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.575862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.234935 (E_RNA) where: Base-Base interactions energy: -264.396 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.275 local terms energy: -125.564327 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 1.659 (S_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: 323 Temperature: 0.900000 Total energy: -544.278469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.278469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803866 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -177.549 Base-Backbone interact. energy: -0.019 local terms energy: -177.238272 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 5.525 (S_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: 323 Temperature: 0.950000 Total energy: -553.380096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.588754 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.629 local terms energy: -185.870210 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -532.106862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.106862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.309446 (E_RNA) where: Base-Base interactions energy: -365.403 where: short stacking energy: -175.290 Base-Backbone interact. energy: -0.030 local terms energy: -173.876536 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -499.682301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.682301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816174 (E_RNA) where: Base-Base interactions energy: -329.275 where: short stacking energy: -144.087 Base-Backbone interact. energy: 1.740 local terms energy: -175.281437 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -483.745708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.745708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.621847 (E_RNA) where: Base-Base interactions energy: -327.522 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.296 local terms energy: -164.803597 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 8.876 (S_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: 323 Temperature: 1.150000 Total energy: -426.112102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.112102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.470712 (E_RNA) where: Base-Base interactions energy: -274.185 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.227 local terms energy: -153.059100 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -466.841022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.841022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.393166 (E_RNA) where: Base-Base interactions energy: -337.686 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.091 local terms energy: -139.617013 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 10.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -442.158767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.158767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.858054 (E_RNA) where: Base-Base interactions energy: -295.320 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.141 local terms energy: -148.397647 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -413.625929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.625929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.539615 (E_RNA) where: Base-Base interactions energy: -279.399 where: short stacking energy: -121.567 Base-Backbone interact. energy: 0.699 local terms energy: -135.839100 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -393.151809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.151809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.367365 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.334 local terms energy: -136.680619 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -558.528381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638176 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -168.505 Base-Backbone interact. energy: -1.415 local terms energy: -186.533924 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -543.860103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.060391 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.257 local terms energy: -178.481445 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 5.200 (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: 324 Temperature: 1.000000 Total energy: -522.795749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.795749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.407471 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.596 local terms energy: -164.130105 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -511.220805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.220805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.554149 (E_RNA) where: Base-Base interactions energy: -354.937 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.723 local terms energy: -160.893873 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -486.047779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.047779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.248993 (E_RNA) where: Base-Base interactions energy: -325.271 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.590 local terms energy: -169.387719 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -467.743635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.743635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.033185 (E_RNA) where: Base-Base interactions energy: -312.960 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.352 local terms energy: -154.720667 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -476.804816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.804816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.780468 (E_RNA) where: Base-Base interactions energy: -336.517 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.936 local terms energy: -152.327175 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 12.976 (S_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: 324 Temperature: 1.250000 Total energy: -417.151000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.151000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.067931 (E_RNA) where: Base-Base interactions energy: -281.209 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.051 local terms energy: -136.807850 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -382.937050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.937050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.007084 (E_RNA) where: Base-Base interactions energy: -262.903 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.855 local terms energy: -120.249341 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -368.997013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.997013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216294 (E_RNA) where: Base-Base interactions energy: -240.752 where: short stacking energy: -104.333 Base-Backbone interact. energy: -0.495 local terms energy: -130.969557 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -558.594656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177405 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -180.725 Base-Backbone interact. energy: -0.113 local terms energy: -186.008891 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -541.703321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.703321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937331 (E_RNA) where: Base-Base interactions energy: -370.780 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.802 local terms energy: -176.354792 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -517.213248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.213248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660279 (E_RNA) where: Base-Base interactions energy: -346.842 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.161 local terms energy: -177.657870 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -509.667351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.667351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.105190 (E_RNA) where: Base-Base interactions energy: -336.834 where: short stacking energy: -154.175 Base-Backbone interact. energy: -2.675 local terms energy: -173.595541 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -487.934891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.934891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.187416 (E_RNA) where: Base-Base interactions energy: -332.621 where: short stacking energy: -145.542 Base-Backbone interact. energy: -0.416 local terms energy: -158.149905 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 3.253 (S_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: -465.966177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.966177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.879813 (E_RNA) where: Base-Base interactions energy: -315.368 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.157 local terms energy: -151.355348 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -463.393958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.393958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.472070 (E_RNA) where: Base-Base interactions energy: -331.145 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.836 local terms energy: -139.490808 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -409.596825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.596825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.420010 (E_RNA) where: Base-Base interactions energy: -269.520 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.518 local terms energy: -141.381434 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 1.823 (S_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: 325 Temperature: 1.300000 Total energy: -374.204373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.204373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.869999 (E_RNA) where: Base-Base interactions energy: -246.848 where: short stacking energy: -118.432 Base-Backbone interact. energy: -0.242 local terms energy: -127.779532 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -384.980051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.980051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.582142 (E_RNA) where: Base-Base interactions energy: -259.670 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.732 local terms energy: -125.180242 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -550.039319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613048 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -173.273 Base-Backbone interact. energy: -0.147 local terms energy: -176.691199 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -543.016894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.016894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.412016 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.380 local terms energy: -159.179321 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -512.819742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.819742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658581 (E_RNA) where: Base-Base interactions energy: -344.076 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.264 local terms energy: -172.318748 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -511.243974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.243974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.145500 (E_RNA) where: Base-Base interactions energy: -348.602 where: short stacking energy: -166.085 Base-Backbone interact. energy: -1.104 local terms energy: -167.439764 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. 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: -496.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.467150 (E_RNA) where: Base-Base interactions energy: -334.337 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.191 local terms energy: -161.939097 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -488.543725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.757547 (E_RNA) where: Base-Base interactions energy: -323.880 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.097 local terms energy: -169.779685 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 5.214 (S_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: 326 Temperature: 1.200000 Total energy: -479.147872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.147872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009553 (E_RNA) where: Base-Base interactions energy: -339.853 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.237 local terms energy: -147.919547 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -403.635331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.635331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.575214 (E_RNA) where: Base-Base interactions energy: -267.240 where: short stacking energy: -119.514 Base-Backbone interact. energy: -0.083 local terms energy: -137.251547 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -356.357688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.357688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.756779 (E_RNA) where: Base-Base interactions energy: -249.361 where: short stacking energy: -108.759 Base-Backbone interact. energy: 2.704 local terms energy: -110.100081 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -373.805881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.805881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.225161 (E_RNA) where: Base-Base interactions energy: -244.900 where: short stacking energy: -117.501 Base-Backbone interact. energy: -0.177 local terms energy: -135.148041 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -549.839963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.817474 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.553 local terms energy: -184.538425 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 7.978 (S_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: 327 Temperature: 0.950000 Total energy: -553.954438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.954438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542521 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -172.976 Base-Backbone interact. energy: 0.023 local terms energy: -176.283707 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -527.780755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.780755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.297912 (E_RNA) where: Base-Base interactions energy: -370.664 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.014 local terms energy: -161.619486 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -518.087217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.766661 (E_RNA) where: Base-Base interactions energy: -353.591 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.758 local terms energy: -171.417775 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -492.973085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.973085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.100039 (E_RNA) where: Base-Base interactions energy: -325.675 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.325 local terms energy: -167.099810 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -457.090325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.090325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.301695 (E_RNA) where: Base-Base interactions energy: -309.485 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.106 local terms energy: -156.710620 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -484.042127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.042127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.583861 (E_RNA) where: Base-Base interactions energy: -323.850 where: short stacking energy: -157.956 Base-Backbone interact. energy: -1.085 local terms energy: -168.648601 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -426.723729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.723729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.531067 (E_RNA) where: Base-Base interactions energy: -294.314 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.187 local terms energy: -136.029856 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -376.204880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.204880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.821955 (E_RNA) where: Base-Base interactions energy: -251.360 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.827 local terms energy: -124.634600 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -346.068090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.886470 (E_RNA) where: Base-Base interactions energy: -230.150 where: short stacking energy: -107.149 Base-Backbone interact. energy: -0.642 local terms energy: -118.094986 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -563.036498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.036498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.767394 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.276 local terms energy: -185.671042 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -550.958700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.958700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.874553 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.106 local terms energy: -178.967826 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. 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: -532.344514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.165491 (E_RNA) where: Base-Base interactions energy: -369.237 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.066 local terms energy: -168.861632 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 5.821 (S_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: 328 Temperature: 1.050000 Total energy: -507.452551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.452551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.198958 (E_RNA) where: Base-Base interactions energy: -348.932 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.815 local terms energy: -165.451907 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 7.746 (S_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: 328 Temperature: 1.100000 Total energy: -491.251422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.251422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200627 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -156.297 Base-Backbone interact. energy: -1.265 local terms energy: -151.406517 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -488.720190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.720190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.592901 (E_RNA) where: Base-Base interactions energy: -322.006 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.398 local terms energy: -167.188956 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -456.714605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.714605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.446367 (E_RNA) where: Base-Base interactions energy: -320.755 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.333 local terms energy: -141.357679 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 5.732 (S_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: 328 Temperature: 1.250000 Total energy: -418.998190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.998190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.478768 (E_RNA) where: Base-Base interactions energy: -296.131 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.675 local terms energy: -130.673221 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -392.585157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.585157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.967587 (E_RNA) where: Base-Base interactions energy: -261.547 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.823 local terms energy: -130.597499 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -366.893596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.893596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.477518 (E_RNA) where: Base-Base interactions energy: -250.497 where: short stacking energy: -117.904 Base-Backbone interact. energy: 0.006 local terms energy: -116.986198 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -562.803751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132783 (E_RNA) where: Base-Base interactions energy: -376.617 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.393 local terms energy: -186.122490 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -533.687158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.687158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.051945 (E_RNA) where: Base-Base interactions energy: -362.685 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.363 local terms energy: -174.004000 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -528.978858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.978858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.741665 (E_RNA) where: Base-Base interactions energy: -382.356 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.188 local terms energy: -156.198345 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 9.763 (S_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: 329 Temperature: 1.050000 Total energy: -505.281183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.281183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.255549 (E_RNA) where: Base-Base interactions energy: -339.572 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.018 local terms energy: -174.664950 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -513.709067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.709067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514599 (E_RNA) where: Base-Base interactions energy: -345.695 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.252 local terms energy: -174.568030 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 6.806 (S_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: -487.355865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.320146 (E_RNA) where: Base-Base interactions energy: -333.806 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.191 local terms energy: -158.323478 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 4.964 (S_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: 329 Temperature: 1.200000 Total energy: -476.063002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.063002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.100596 (E_RNA) where: Base-Base interactions energy: -332.022 where: short stacking energy: -151.981 Base-Backbone interact. energy: -1.003 local terms energy: -147.075450 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -420.158526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.158526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.535478 (E_RNA) where: Base-Base interactions energy: -279.787 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.611 local terms energy: -140.138013 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -403.860709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.860709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.087941 (E_RNA) where: Base-Base interactions energy: -275.080 where: short stacking energy: -123.574 Base-Backbone interact. energy: -1.463 local terms energy: -131.544999 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -390.854042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.854042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.478306 (E_RNA) where: Base-Base interactions energy: -247.675 where: short stacking energy: -105.407 Base-Backbone interact. energy: 0.665 local terms energy: -144.468373 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -553.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938614 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.452 local terms energy: -180.566180 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -56.905 Dist. restrs. and SS energy: 5.845 (S_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: 330 Temperature: 0.950000 Total energy: -545.900400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.900400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.135479 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -177.772 Base-Backbone interact. energy: -0.126 local terms energy: -165.057327 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -520.820587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.820587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.073928 (E_RNA) where: Base-Base interactions energy: -348.090 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.186 local terms energy: -180.797744 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -516.354610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.354610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027709 (E_RNA) where: Base-Base interactions energy: -359.302 where: short stacking energy: -152.363 Base-Backbone interact. energy: -1.477 local terms energy: -162.248446 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -505.803583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.803583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.613575 (E_RNA) where: Base-Base interactions energy: -333.579 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.154 local terms energy: -180.880472 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 8.810 (S_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: -466.537554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.537554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.390280 (E_RNA) where: Base-Base interactions energy: -323.033 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.312 local terms energy: -147.045162 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -467.215847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.215847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.358827 (E_RNA) where: Base-Base interactions energy: -305.910 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.178 local terms energy: -164.271198 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -395.180751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.180751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.877381 (E_RNA) where: Base-Base interactions energy: -270.834 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.341 local terms energy: -124.702213 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -402.276537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.276537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.598279 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -116.133 Base-Backbone interact. energy: -1.005 local terms energy: -137.826089 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -398.295124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.295124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.799487 (E_RNA) where: Base-Base interactions energy: -254.199 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.800 local terms energy: -145.800784 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 2.504 (S_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: 331 Temperature: 0.900000 Total energy: -549.034880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.795453 (E_RNA) where: Base-Base interactions energy: -368.505 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.725 local terms energy: -183.564740 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -539.079499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.079499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.271798 (E_RNA) where: Base-Base interactions energy: -371.138 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.885 local terms energy: -167.248931 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -538.957385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.957385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.396550 (E_RNA) where: Base-Base interactions energy: -361.283 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.791 local terms energy: -183.322781 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: 6.439 (S_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: 331 Temperature: 1.050000 Total energy: -512.592774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.592774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.292086 (E_RNA) where: Base-Base interactions energy: -350.090 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.241 local terms energy: -172.961367 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 10.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -498.108753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.108753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.291283 (E_RNA) where: Base-Base interactions energy: -349.498 where: short stacking energy: -167.466 Base-Backbone interact. energy: 0.069 local terms energy: -156.861712 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -483.665019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.665019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.853552 (E_RNA) where: Base-Base interactions energy: -327.986 where: short stacking energy: -146.110 Base-Backbone interact. energy: 0.401 local terms energy: -161.268633 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -435.052071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.052071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.467635 (E_RNA) where: Base-Base interactions energy: -292.375 where: short stacking energy: -126.343 Base-Backbone interact. energy: -0.169 local terms energy: -143.922866 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -430.000517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.000517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.122438 (E_RNA) where: Base-Base interactions energy: -285.509 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.350 local terms energy: -144.263722 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -394.311713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.311713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.727256 (E_RNA) where: Base-Base interactions energy: -273.780 where: short stacking energy: -122.773 Base-Backbone interact. energy: -0.787 local terms energy: -120.160220 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -400.652545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.652545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.021708 (E_RNA) where: Base-Base interactions energy: -273.084 where: short stacking energy: -121.999 Base-Backbone interact. energy: -0.689 local terms energy: -130.248829 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -549.814280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.822919 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.884 local terms energy: -187.779754 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -520.447438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.447438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.802706 (E_RNA) where: Base-Base interactions energy: -346.172 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.949 local terms energy: -177.682440 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -507.424691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.424691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.506737 (E_RNA) where: Base-Base interactions energy: -337.200 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.046 local terms energy: -178.261341 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -527.273564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.422330 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.011 local terms energy: -158.388448 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -508.188701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.188701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.035917 (E_RNA) where: Base-Base interactions energy: -353.070 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.652 local terms energy: -158.314259 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 3.847 (S_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: 332 Temperature: 1.150000 Total energy: -495.240086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.240086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.124279 (E_RNA) where: Base-Base interactions energy: -340.313 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.825 local terms energy: -158.985976 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -450.704671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.704671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.921634 (E_RNA) where: Base-Base interactions energy: -292.060 where: short stacking energy: -134.987 Base-Backbone interact. energy: -1.696 local terms energy: -157.165278 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -438.950357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.950357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.317178 (E_RNA) where: Base-Base interactions energy: -282.948 where: short stacking energy: -126.213 Base-Backbone interact. energy: 1.599 local terms energy: -158.968118 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -421.888998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.888998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.315551 (E_RNA) where: Base-Base interactions energy: -277.777 where: short stacking energy: -125.757 Base-Backbone interact. energy: -0.710 local terms energy: -143.829366 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -397.803326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.803326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.238786 (E_RNA) where: Base-Base interactions energy: -261.438 where: short stacking energy: -121.374 Base-Backbone interact. energy: -0.421 local terms energy: -139.379492 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -557.731985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.764176 (E_RNA) where: Base-Base interactions energy: -377.566 where: short stacking energy: -178.156 Base-Backbone interact. energy: -1.012 local terms energy: -179.186150 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -530.079487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.079487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.940108 (E_RNA) where: Base-Base interactions energy: -356.172 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.078 local terms energy: -176.689552 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -515.537665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.537665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.639650 (E_RNA) where: Base-Base interactions energy: -346.309 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.150 local terms energy: -173.180506 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 4.102 (S_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: 333 Temperature: 1.050000 Total energy: -518.653443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.653443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456672 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.165 local terms energy: -158.852740 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -501.763835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.763835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.096396 (E_RNA) where: Base-Base interactions energy: -353.822 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.381 local terms energy: -152.893379 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -475.780771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.780771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.863842 (E_RNA) where: Base-Base interactions energy: -338.160 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.358 local terms energy: -145.345763 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -447.671096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.671096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.595697 (E_RNA) where: Base-Base interactions energy: -299.324 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.167 local terms energy: -149.104533 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -433.263932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.263932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.306584 (E_RNA) where: Base-Base interactions energy: -276.035 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.354 local terms energy: -156.917402 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -409.856833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.856833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.157424 (E_RNA) where: Base-Base interactions energy: -263.418 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.277 local terms energy: -146.463270 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -386.071690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.071690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.314842 (E_RNA) where: Base-Base interactions energy: -264.244 where: short stacking energy: -112.884 Base-Backbone interact. energy: 1.223 local terms energy: -123.294031 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -558.136279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.136279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.410017 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -162.550 Base-Backbone interact. energy: -1.074 local terms energy: -182.447356 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -537.942975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.942975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660450 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.670 local terms energy: -182.109212 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -515.202632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.202632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218287 (E_RNA) where: Base-Base interactions energy: -344.414 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.191 local terms energy: -174.613948 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -517.905056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.905056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.683276 (E_RNA) where: Base-Base interactions energy: -353.537 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.321 local terms energy: -168.825125 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -497.655457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.655457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.533742 (E_RNA) where: Base-Base interactions energy: -352.862 where: short stacking energy: -132.870 Base-Backbone interact. energy: -0.391 local terms energy: -154.280642 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 9.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -480.694431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.694431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.956487 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.357 local terms energy: -151.911433 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -463.289002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.289002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.696094 (E_RNA) where: Base-Base interactions energy: -305.304 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.706 local terms energy: -157.685954 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -446.891285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.891285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.272918 (E_RNA) where: Base-Base interactions energy: -296.684 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.072 local terms energy: -150.516824 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -410.130418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.130418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.776123 (E_RNA) where: Base-Base interactions energy: -276.936 where: short stacking energy: -123.821 Base-Backbone interact. energy: 0.677 local terms energy: -134.517610 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -399.926782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.926782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.122414 (E_RNA) where: Base-Base interactions energy: -265.723 where: short stacking energy: -126.233 Base-Backbone interact. energy: -1.309 local terms energy: -133.089659 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -559.334183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620604 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.117 local terms energy: -187.504319 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -562.647738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804730 (E_RNA) where: Base-Base interactions energy: -387.850 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.510 local terms energy: -177.444897 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -492.847624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.847624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.276110 (E_RNA) where: Base-Base interactions energy: -322.073 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.167 local terms energy: -174.036331 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -510.713439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.713439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.736505 (E_RNA) where: Base-Base interactions energy: -355.644 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.183 local terms energy: -159.909645 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -489.917879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.763078 (E_RNA) where: Base-Base interactions energy: -331.802 where: short stacking energy: -148.404 Base-Backbone interact. energy: 0.006 local terms energy: -167.967153 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -498.698215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.698215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.122958 (E_RNA) where: Base-Base interactions energy: -339.073 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.813 local terms energy: -159.237448 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -483.151412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.151412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.060219 (E_RNA) where: Base-Base interactions energy: -314.797 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.798 local terms energy: -174.465620 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 6.909 (S_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: 335 Temperature: 1.250000 Total energy: -395.302312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.302312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.038468 (E_RNA) where: Base-Base interactions energy: -267.803 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.215 local terms energy: -128.021100 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -406.433542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.433542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.405365 (E_RNA) where: Base-Base interactions energy: -265.879 where: short stacking energy: -101.584 Base-Backbone interact. energy: 1.029 local terms energy: -142.554540 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -387.926369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.926369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.547898 (E_RNA) where: Base-Base interactions energy: -259.299 where: short stacking energy: -110.837 Base-Backbone interact. energy: -1.108 local terms energy: -130.140381 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -555.093442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.228666 (E_RNA) where: Base-Base interactions energy: -384.669 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.140 local terms energy: -174.420099 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -556.909018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117437 (E_RNA) where: Base-Base interactions energy: -373.512 where: short stacking energy: -170.712 Base-Backbone interact. energy: -1.582 local terms energy: -182.023159 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -525.076621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.076621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.391903 (E_RNA) where: Base-Base interactions energy: -354.298 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.647 local terms energy: -174.446713 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -498.814983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.814983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.128343 (E_RNA) where: Base-Base interactions energy: -358.866 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.174 local terms energy: -144.087865 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -496.314780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.314780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.345332 (E_RNA) where: Base-Base interactions energy: -333.845 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.944 local terms energy: -162.556687 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 1.031 (S_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: 336 Temperature: 1.150000 Total energy: -486.538834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.538834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.377058 (E_RNA) where: Base-Base interactions energy: -336.654 where: short stacking energy: -145.154 Base-Backbone interact. energy: -0.247 local terms energy: -155.476778 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -477.308932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.308932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287454 (E_RNA) where: Base-Base interactions energy: -330.683 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.134 local terms energy: -154.470351 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 7.979 (S_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: 336 Temperature: 1.250000 Total energy: -390.985845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.985845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.385700 (E_RNA) where: Base-Base interactions energy: -256.714 where: short stacking energy: -108.102 Base-Backbone interact. energy: 5.461 local terms energy: -143.132287 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 3.400 (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: 336 Temperature: 1.300000 Total energy: -406.391821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.391821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.776722 (E_RNA) where: Base-Base interactions energy: -272.491 where: short stacking energy: -124.595 Base-Backbone interact. energy: -0.701 local terms energy: -137.585286 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -380.437558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.437558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.646883 (E_RNA) where: Base-Base interactions energy: -254.992 where: short stacking energy: -103.343 Base-Backbone interact. energy: -1.159 local terms energy: -126.495980 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -566.586448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.842781 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.116 local terms energy: -181.152581 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 4.256 (S_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: 337 Temperature: 0.950000 Total energy: -553.664582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.664582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174472 (E_RNA) where: Base-Base interactions energy: -373.929 where: short stacking energy: -176.438 Base-Backbone interact. energy: -1.803 local terms energy: -178.442118 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -536.437105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.437105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.261218 (E_RNA) where: Base-Base interactions energy: -362.704 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.760 local terms energy: -181.796361 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -493.862914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.862914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.218791 (E_RNA) where: Base-Base interactions energy: -336.522 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.937 local terms energy: -156.759919 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -492.122400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.328773 (E_RNA) where: Base-Base interactions energy: -321.853 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.023 local terms energy: -174.452832 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -482.741649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.741649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.756060 (E_RNA) where: Base-Base interactions energy: -326.591 where: short stacking energy: -144.204 Base-Backbone interact. energy: 0.141 local terms energy: -160.306184 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -458.502975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.502975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.217156 (E_RNA) where: Base-Base interactions energy: -318.009 where: short stacking energy: -146.835 Base-Backbone interact. energy: 0.101 local terms energy: -152.308338 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -406.815127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.815127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.216879 (E_RNA) where: Base-Base interactions energy: -282.082 where: short stacking energy: -121.681 Base-Backbone interact. energy: 0.320 local terms energy: -125.455206 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -432.650826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.650826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.776925 (E_RNA) where: Base-Base interactions energy: -303.537 where: short stacking energy: -137.307 Base-Backbone interact. energy: -0.547 local terms energy: -131.692846 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -385.000663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.000663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.699825 (E_RNA) where: Base-Base interactions energy: -245.694 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.102 local terms energy: -139.904140 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -551.582620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.582620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687865 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -177.761 Base-Backbone interact. energy: -0.387 local terms energy: -186.624204 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -558.736662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289813 (E_RNA) where: Base-Base interactions energy: -390.783 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.734 local terms energy: -171.772408 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -525.399809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.399809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591293 (E_RNA) where: Base-Base interactions energy: -346.905 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.054 local terms energy: -178.632411 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -506.248009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.248009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.285631 (E_RNA) where: Base-Base interactions energy: -339.150 where: short stacking energy: -147.704 Base-Backbone interact. energy: 0.241 local terms energy: -174.375735 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -496.976905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.976905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.247547 (E_RNA) where: Base-Base interactions energy: -341.041 where: short stacking energy: -142.092 Base-Backbone interact. energy: 0.394 local terms energy: -160.600309 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -508.888948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.551114 (E_RNA) where: Base-Base interactions energy: -358.676 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.501 local terms energy: -153.373971 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -460.734883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.909512 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -148.248 Base-Backbone interact. energy: -1.073 local terms energy: -138.072178 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -414.815608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.815608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.986511 (E_RNA) where: Base-Base interactions energy: -276.329 where: short stacking energy: -126.948 Base-Backbone interact. energy: 0.294 local terms energy: -138.951987 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -375.043758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.043758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.467524 (E_RNA) where: Base-Base interactions energy: -256.316 where: short stacking energy: -103.483 Base-Backbone interact. energy: -0.614 local terms energy: -118.537854 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -424.014317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.014317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.119801 (E_RNA) where: Base-Base interactions energy: -299.528 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.378 local terms energy: -131.214428 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -561.448427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.448427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905712 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -182.124 Base-Backbone interact. energy: -0.214 local terms energy: -189.277683 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -551.433942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.433942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.137484 (E_RNA) where: Base-Base interactions energy: -378.373 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.113 local terms energy: -175.650607 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 2.704 (S_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: 339 Temperature: 1.000000 Total energy: -523.617839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.617839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.915374 (E_RNA) where: Base-Base interactions energy: -361.121 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.479 local terms energy: -162.314907 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -485.815892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.815892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.122006 (E_RNA) where: Base-Base interactions energy: -338.023 where: short stacking energy: -141.649 Base-Backbone interact. energy: -1.360 local terms energy: -151.739037 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -510.074096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.074096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369962 (E_RNA) where: Base-Base interactions energy: -360.737 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.739 local terms energy: -157.894402 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -485.518238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.518238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389843 (E_RNA) where: Base-Base interactions energy: -343.045 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.145 local terms energy: -146.200092 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -473.803690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.803690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.216264 (E_RNA) where: Base-Base interactions energy: -331.560 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.134 local terms energy: -148.521979 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -426.399853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.399853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.752626 (E_RNA) where: Base-Base interactions energy: -291.343 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.356 local terms energy: -136.053598 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 1.353 (S_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: 339 Temperature: 1.300000 Total energy: -417.296561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.296561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.838854 (E_RNA) where: Base-Base interactions energy: -269.566 where: short stacking energy: -130.235 Base-Backbone interact. energy: 1.447 local terms energy: -149.719016 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -392.473940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.473940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.008640 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -124.748 Base-Backbone interact. energy: -0.478 local terms energy: -139.866982 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -551.078826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.078826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.081862 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -176.476 Base-Backbone interact. energy: 0.582 local terms energy: -175.904743 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -560.003522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446010 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -179.045 Base-Backbone interact. energy: -0.754 local terms energy: -179.315093 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -525.358617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.358617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672254 (E_RNA) where: Base-Base interactions energy: -344.107 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.586 local terms energy: -181.980049 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -504.691131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.691131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.255244 (E_RNA) where: Base-Base interactions energy: -356.422 where: short stacking energy: -155.532 Base-Backbone interact. energy: 0.277 local terms energy: -154.110255 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 5.564 (S_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: 340 Temperature: 1.100000 Total energy: -503.407177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.407177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.452144 (E_RNA) where: Base-Base interactions energy: -348.663 where: short stacking energy: -156.054 Base-Backbone interact. energy: 0.900 local terms energy: -163.688248 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -490.712451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.712451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.150334 (E_RNA) where: Base-Base interactions energy: -345.644 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.276 local terms energy: -149.229608 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -461.594260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.594260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.559799 (E_RNA) where: Base-Base interactions energy: -307.325 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.718 local terms energy: -154.517282 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -454.169219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.169219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.548863 (E_RNA) where: Base-Base interactions energy: -300.126 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.768 local terms energy: -158.654891 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 5.380 (S_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: 340 Temperature: 1.300000 Total energy: -417.217955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.217955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.871914 (E_RNA) where: Base-Base interactions energy: -287.896 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.636 local terms energy: -133.339898 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -379.085063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.085063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.773837 (E_RNA) where: Base-Base interactions energy: -250.606 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.150 local terms energy: -129.017365 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -551.814225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.814225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098232 (E_RNA) where: Base-Base interactions energy: -383.667 where: short stacking energy: -178.500 Base-Backbone interact. energy: -0.945 local terms energy: -174.486381 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -540.821602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.821602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.174494 (E_RNA) where: Base-Base interactions energy: -371.135 where: short stacking energy: -176.146 Base-Backbone interact. energy: 0.834 local terms energy: -170.873214 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -536.477289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.477289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764446 (E_RNA) where: Base-Base interactions energy: -366.649 where: short stacking energy: -176.250 Base-Backbone interact. energy: -0.917 local terms energy: -169.198498 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -515.401966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.401966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.559879 (E_RNA) where: Base-Base interactions energy: -344.101 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.122 local terms energy: -175.336321 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -478.710181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.710181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.015445 (E_RNA) where: Base-Base interactions energy: -331.857 where: short stacking energy: -143.271 Base-Backbone interact. energy: -1.471 local terms energy: -150.687956 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -476.777154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.777154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.556063 (E_RNA) where: Base-Base interactions energy: -325.792 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.251 local terms energy: -154.512688 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -440.755120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.755120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.900197 (E_RNA) where: Base-Base interactions energy: -285.586 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.320 local terms energy: -154.994549 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -445.023595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.023595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.071273 (E_RNA) where: Base-Base interactions energy: -297.814 where: short stacking energy: -130.200 Base-Backbone interact. energy: -0.205 local terms energy: -151.052189 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -425.168098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.168098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.969471 (E_RNA) where: Base-Base interactions energy: -291.739 where: short stacking energy: -122.795 Base-Backbone interact. energy: -0.849 local terms energy: -139.381598 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -394.305899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.305899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.722973 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -116.926 Base-Backbone interact. energy: 0.127 local terms energy: -133.697096 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -559.370205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.370205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.757349 (E_RNA) where: Base-Base interactions energy: -379.398 where: short stacking energy: -174.806 Base-Backbone interact. energy: -0.680 local terms energy: -179.679309 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -551.412200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.412200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503633 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -175.441 Base-Backbone interact. energy: -1.229 local terms energy: -181.112580 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -530.377583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.915697 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.870 local terms energy: -167.166044 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -514.650835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.650835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.519933 (E_RNA) where: Base-Base interactions energy: -350.729 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.753 local terms energy: -164.037433 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -501.120167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.120167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.721703 (E_RNA) where: Base-Base interactions energy: -328.611 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.301 local terms energy: -173.809119 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -471.859262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.859262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.350944 (E_RNA) where: Base-Base interactions energy: -329.895 where: short stacking energy: -142.264 Base-Backbone interact. energy: 0.503 local terms energy: -147.959135 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -432.817713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.817713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.218637 (E_RNA) where: Base-Base interactions energy: -286.178 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.109 local terms energy: -150.932377 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -402.286483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.286483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.306668 (E_RNA) where: Base-Base interactions energy: -285.899 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.156 local terms energy: -118.251508 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -422.461252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.461252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.419707 (E_RNA) where: Base-Base interactions energy: -278.024 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.294 local terms energy: -148.101564 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 3.958 (S_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: 342 Temperature: 1.350000 Total energy: -390.252978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.252978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.535594 (E_RNA) where: Base-Base interactions energy: -275.368 where: short stacking energy: -118.935 Base-Backbone interact. energy: 0.238 local terms energy: -115.406539 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -553.988699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.988699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084888 (E_RNA) where: Base-Base interactions energy: -369.691 where: short stacking energy: -178.846 Base-Backbone interact. energy: -0.124 local terms energy: -184.270122 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -543.852280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.852280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.104467 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -177.947 Base-Backbone interact. energy: -0.330 local terms energy: -173.679958 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -527.022348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426853 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.026 local terms energy: -166.337745 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -511.789250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.789250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.381343 (E_RNA) where: Base-Base interactions energy: -347.615 where: short stacking energy: -161.613 Base-Backbone interact. energy: 0.410 local terms energy: -165.175684 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -501.275784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.275784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.414595 (E_RNA) where: Base-Base interactions energy: -323.898 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.300 local terms energy: -181.216417 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 4.139 (S_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: 343 Temperature: 1.150000 Total energy: -432.387422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.387422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.813871 (E_RNA) where: Base-Base interactions energy: -282.924 where: short stacking energy: -140.218 Base-Backbone interact. energy: -0.915 local terms energy: -153.975035 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 5.426 (S_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: 343 Temperature: 1.200000 Total energy: -462.405769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.462256 (E_RNA) where: Base-Base interactions energy: -309.896 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.435 local terms energy: -157.130651 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -427.137008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.137008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.307312 (E_RNA) where: Base-Base interactions energy: -287.452 where: short stacking energy: -122.632 Base-Backbone interact. energy: -0.884 local terms energy: -148.971396 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -439.537835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.537835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.614194 (E_RNA) where: Base-Base interactions energy: -279.010 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.932 local terms energy: -160.673015 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 1.076 (S_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: 343 Temperature: 1.350000 Total energy: -384.176118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.176118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.733515 (E_RNA) where: Base-Base interactions energy: -258.768 where: short stacking energy: -126.143 Base-Backbone interact. energy: -0.206 local terms energy: -125.759049 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -563.242943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097083 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.962 local terms energy: -184.697179 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -554.308666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.308666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691541 (E_RNA) where: Base-Base interactions energy: -365.943 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.646 local terms energy: -189.102997 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -517.848551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.848551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.775876 (E_RNA) where: Base-Base interactions energy: -343.042 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.144 local terms energy: -176.589068 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 1.927 (S_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: 344 Temperature: 1.050000 Total energy: -525.201309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.201309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.935930 (E_RNA) where: Base-Base interactions energy: -337.685 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.075 local terms energy: -188.175877 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -498.758333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.758333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.707662 (E_RNA) where: Base-Base interactions energy: -328.913 where: short stacking energy: -152.889 Base-Backbone interact. energy: -1.025 local terms energy: -169.769524 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -469.862547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.862547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.443543 (E_RNA) where: Base-Base interactions energy: -320.998 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.415 local terms energy: -154.029753 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -432.509098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.509098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.272102 (E_RNA) where: Base-Base interactions energy: -289.499 where: short stacking energy: -133.545 Base-Backbone interact. energy: -0.279 local terms energy: -150.494600 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -437.368000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.368000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.246439 (E_RNA) where: Base-Base interactions energy: -307.051 where: short stacking energy: -144.331 Base-Backbone interact. energy: -0.541 local terms energy: -134.653907 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -415.073870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.073870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.067775 (E_RNA) where: Base-Base interactions energy: -273.466 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.119 local terms energy: -143.483113 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -379.780933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.780933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.534139 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -111.100 Base-Backbone interact. energy: -0.886 local terms energy: -128.784893 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -565.892034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519022 (E_RNA) where: Base-Base interactions energy: -384.787 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.147 local terms energy: -184.584666 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -555.263147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558534 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -179.893 Base-Backbone interact. energy: -0.006 local terms energy: -183.514106 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -538.803124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.803124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.051696 (E_RNA) where: Base-Base interactions energy: -366.917 where: short stacking energy: -176.906 Base-Backbone interact. energy: -0.802 local terms energy: -171.332776 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -529.632699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.632699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.772785 (E_RNA) where: Base-Base interactions energy: -352.119 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.367 local terms energy: -177.287183 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -514.263204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.263204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.775485 (E_RNA) where: Base-Base interactions energy: -348.489 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.461 local terms energy: -165.825092 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -488.106084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.106084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.139961 (E_RNA) where: Base-Base interactions energy: -335.413 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.934 local terms energy: -157.792985 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -448.751240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.751240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.850712 (E_RNA) where: Base-Base interactions energy: -324.570 where: short stacking energy: -128.618 Base-Backbone interact. energy: -0.358 local terms energy: -132.922607 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -425.896208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.896208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.939813 (E_RNA) where: Base-Base interactions energy: -284.507 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.118 local terms energy: -146.315245 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 5.044 (S_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: 345 Temperature: 1.300000 Total energy: -399.023592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.023592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.477956 (E_RNA) where: Base-Base interactions energy: -260.665 where: short stacking energy: -114.571 Base-Backbone interact. energy: -0.282 local terms energy: -139.530798 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. 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: -406.168910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.168910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.115166 (E_RNA) where: Base-Base interactions energy: -282.263 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.459 local terms energy: -129.393206 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -555.838147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.838147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068885 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.112 local terms energy: -180.507784 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -529.652279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.421549 (E_RNA) where: Base-Base interactions energy: -360.548 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.572 local terms energy: -172.301678 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 3.769 (S_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: 346 Temperature: 1.000000 Total energy: -527.421037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.421037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179909 (E_RNA) where: Base-Base interactions energy: -360.665 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.037 local terms energy: -168.478218 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 1.759 (S_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: 346 Temperature: 1.050000 Total energy: -522.830971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.830971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.245366 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.026 local terms energy: -170.574406 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -501.547079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.547079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.843160 (E_RNA) where: Base-Base interactions energy: -331.280 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.624 local terms energy: -170.938949 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -474.609757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.609757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.176258 (E_RNA) where: Base-Base interactions energy: -336.218 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.324 local terms energy: -146.633695 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 8.567 (S_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: 346 Temperature: 1.200000 Total energy: -437.626104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.626104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.116693 (E_RNA) where: Base-Base interactions energy: -290.651 where: short stacking energy: -122.010 Base-Backbone interact. energy: -0.563 local terms energy: -150.903567 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -443.473602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.473602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.349885 (E_RNA) where: Base-Base interactions energy: -308.222 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.279 local terms energy: -143.848686 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. 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: -388.721087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.721087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.716204 (E_RNA) where: Base-Base interactions energy: -248.787 where: short stacking energy: -108.732 Base-Backbone interact. energy: -1.127 local terms energy: -144.802767 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 5.995 (S_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: 346 Temperature: 1.350000 Total energy: -411.397158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.170350 (E_RNA) where: Base-Base interactions energy: -262.655 where: short stacking energy: -116.835 Base-Backbone interact. energy: -2.072 local terms energy: -149.443136 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -560.706423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.706423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183941 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -173.436 Base-Backbone interact. energy: -0.874 local terms energy: -181.542873 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -561.654576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.654576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.791197 (E_RNA) where: Base-Base interactions energy: -377.527 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.043 local terms energy: -184.220985 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -533.768914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.768914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225572 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -155.612 Base-Backbone interact. energy: -1.425 local terms energy: -167.133876 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -522.402321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.402321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.953413 (E_RNA) where: Base-Base interactions energy: -357.534 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.132 local terms energy: -165.288276 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -519.742862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.742862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.121774 (E_RNA) where: Base-Base interactions energy: -356.208 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.294 local terms energy: -164.619494 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -485.515718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.515718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.234174 (E_RNA) where: Base-Base interactions energy: -333.172 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.219 local terms energy: -156.842795 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -460.175477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.175477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.728819 (E_RNA) where: Base-Base interactions energy: -306.516 where: short stacking energy: -134.953 Base-Backbone interact. energy: 0.162 local terms energy: -159.374460 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -444.272904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.272904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.414231 (E_RNA) where: Base-Base interactions energy: -312.735 where: short stacking energy: -136.197 Base-Backbone interact. energy: 1.180 local terms energy: -141.859675 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -441.787657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.787657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.694044 (E_RNA) where: Base-Base interactions energy: -306.736 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.730 local terms energy: -141.228605 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 6.906 (S_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: 347 Temperature: 1.350000 Total energy: -385.625170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.625170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.851511 (E_RNA) where: Base-Base interactions energy: -262.019 where: short stacking energy: -96.534 Base-Backbone interact. energy: -1.226 local terms energy: -123.605754 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -561.867467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.867467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.107367 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.414 local terms energy: -180.586499 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -538.131623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.131623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.624224 (E_RNA) where: Base-Base interactions energy: -360.402 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.083 local terms energy: -178.139554 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -523.558363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.558363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.988510 (E_RNA) where: Base-Base interactions energy: -350.737 where: short stacking energy: -159.278 Base-Backbone interact. energy: -1.146 local terms energy: -172.105497 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -512.982459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.982459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.284336 (E_RNA) where: Base-Base interactions energy: -343.925 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.826 local terms energy: -171.533988 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -467.992069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.992069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.599735 (E_RNA) where: Base-Base interactions energy: -306.208 where: short stacking energy: -140.145 Base-Backbone interact. energy: 0.061 local terms energy: -162.452495 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -461.913498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.913498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.474877 (E_RNA) where: Base-Base interactions energy: -304.405 where: short stacking energy: -134.794 Base-Backbone interact. energy: -0.704 local terms energy: -161.365996 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -463.593378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.593378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.754515 (E_RNA) where: Base-Base interactions energy: -305.194 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.760 local terms energy: -161.799787 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -416.735866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.735866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.875133 (E_RNA) where: Base-Base interactions energy: -282.406 where: short stacking energy: -136.124 Base-Backbone interact. energy: 1.341 local terms energy: -142.809788 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -395.834113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.834113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.054580 (E_RNA) where: Base-Base interactions energy: -267.386 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.452 local terms energy: -132.216396 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -395.470987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.470987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.518015 (E_RNA) where: Base-Base interactions energy: -278.380 where: short stacking energy: -116.802 Base-Backbone interact. energy: 0.180 local terms energy: -127.317803 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -572.157715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594639 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -187.121 Base-Backbone interact. energy: -0.015 local terms energy: -179.554856 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -564.301487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.644585 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -186.001 Base-Backbone interact. energy: -0.004 local terms energy: -179.537517 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -530.656250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.656250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.882775 (E_RNA) where: Base-Base interactions energy: -350.585 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.028 local terms energy: -181.269236 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -469.931410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.931410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.105525 (E_RNA) where: Base-Base interactions energy: -330.680 where: short stacking energy: -143.999 Base-Backbone interact. energy: 0.015 local terms energy: -139.440621 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -492.989706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.989706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.991941 (E_RNA) where: Base-Base interactions energy: -324.745 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.696 local terms energy: -171.551130 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 4.002 (S_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: 349 Temperature: 1.150000 Total energy: -470.155052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.155052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.985173 (E_RNA) where: Base-Base interactions energy: -318.736 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.022 local terms energy: -155.226830 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -491.563282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.174607 (E_RNA) where: Base-Base interactions energy: -343.452 where: short stacking energy: -152.023 Base-Backbone interact. energy: 0.824 local terms energy: -156.546498 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 7.611 (S_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: 349 Temperature: 1.250000 Total energy: -425.103672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.103672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.903675 (E_RNA) where: Base-Base interactions energy: -291.302 where: short stacking energy: -127.152 Base-Backbone interact. energy: -0.190 local terms energy: -138.411806 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -433.967980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.967980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.487164 (E_RNA) where: Base-Base interactions energy: -290.282 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.307 local terms energy: -145.898584 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -394.320711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.320711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.271868 (E_RNA) where: Base-Base interactions energy: -272.521 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.408 local terms energy: -128.342963 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -557.000490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.000490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.110855 (E_RNA) where: Base-Base interactions energy: -366.138 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.238 local terms energy: -190.735699 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -542.461099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.461099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747389 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -168.142 Base-Backbone interact. energy: -1.517 local terms energy: -176.806585 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -57.142 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -529.860831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.860831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917882 (E_RNA) where: Base-Base interactions energy: -357.058 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.088 local terms energy: -172.771800 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -472.669471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.773620 (E_RNA) where: Base-Base interactions energy: -324.131 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.180 local terms energy: -148.462843 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -489.018231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.018231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.848202 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -147.942 Base-Backbone interact. energy: 1.708 local terms energy: -158.606440 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -490.229289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.026152 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.003 local terms energy: -158.407791 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 6.797 (S_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: -456.807405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.807405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.066686 (E_RNA) where: Base-Base interactions energy: -315.866 where: short stacking energy: -141.001 Base-Backbone interact. energy: 0.136 local terms energy: -146.337166 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -460.914437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.914437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.693059 (E_RNA) where: Base-Base interactions energy: -307.122 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.729 local terms energy: -161.842065 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -402.895280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.895280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.368871 (E_RNA) where: Base-Base interactions energy: -264.089 where: short stacking energy: -120.315 Base-Backbone interact. energy: 1.324 local terms energy: -142.603388 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -403.851683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.851683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.228995 (E_RNA) where: Base-Base interactions energy: -277.330 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.269 local terms energy: -131.629881 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -571.206414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.206414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499004 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -181.629 Base-Backbone interact. energy: -1.432 local terms energy: -185.024370 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -545.427949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539533 (E_RNA) where: Base-Base interactions energy: -356.008 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.128 local terms energy: -189.403556 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -535.847986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097627 (E_RNA) where: Base-Base interactions energy: -360.874 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.076 local terms energy: -175.147124 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -513.291469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.291469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.017029 (E_RNA) where: Base-Base interactions energy: -346.752 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.070 local terms energy: -169.195323 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -476.613995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.613995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.404950 (E_RNA) where: Base-Base interactions energy: -330.491 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.242 local terms energy: -146.671714 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -489.784694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.784694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.052090 (E_RNA) where: Base-Base interactions energy: -329.236 where: short stacking energy: -150.087 Base-Backbone interact. energy: -1.963 local terms energy: -163.852948 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -480.118554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.118554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.985242 (E_RNA) where: Base-Base interactions energy: -334.120 where: short stacking energy: -156.647 Base-Backbone interact. energy: -1.015 local terms energy: -148.850735 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 3.867 (S_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: 351 Temperature: 1.250000 Total energy: -419.753412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.753412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.584769 (E_RNA) where: Base-Base interactions energy: -277.091 where: short stacking energy: -126.424 Base-Backbone interact. energy: -1.452 local terms energy: -142.041699 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -434.721127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.721127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.731961 (E_RNA) where: Base-Base interactions energy: -305.093 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.359 local terms energy: -139.279934 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -416.711290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.711290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.345289 (E_RNA) where: Base-Base interactions energy: -286.888 where: short stacking energy: -123.817 Base-Backbone interact. energy: -1.145 local terms energy: -135.312778 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 6.634 (S_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: 352 Temperature: 0.900000 Total energy: -567.537033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.537033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.548052 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -180.778 Base-Backbone interact. energy: -1.232 local terms energy: -192.946685 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -57.776 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -549.988729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.988729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661267 (E_RNA) where: Base-Base interactions energy: -359.010 where: short stacking energy: -166.231 Base-Backbone interact. energy: 1.525 local terms energy: -193.175887 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -54.822 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -531.162743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.162743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.379055 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -155.676 Base-Backbone interact. energy: 1.123 local terms energy: -171.013246 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -490.112873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.112873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.027853 (E_RNA) where: Base-Base interactions energy: -327.086 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.934 local terms energy: -163.007868 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -487.431527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.431527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.976440 (E_RNA) where: Base-Base interactions energy: -342.785 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.075 local terms energy: -150.115775 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 5.545 (S_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: 352 Temperature: 1.150000 Total energy: -474.992548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.992548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.205468 (E_RNA) where: Base-Base interactions energy: -324.378 where: short stacking energy: -148.430 Base-Backbone interact. energy: 0.530 local terms energy: -151.357191 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -462.873770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.873770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.935435 (E_RNA) where: Base-Base interactions energy: -304.765 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.031 local terms energy: -159.139385 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -468.182220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.182220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.348752 (E_RNA) where: Base-Base interactions energy: -327.273 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.961 local terms energy: -150.115069 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -438.368401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.368401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.390044 (E_RNA) where: Base-Base interactions energy: -304.122 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.219 local terms energy: -144.048721 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -378.542664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.728543 (E_RNA) where: Base-Base interactions energy: -257.472 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.388 local terms energy: -120.868827 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -563.553800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.553800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.396571 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.012 local terms energy: -183.405384 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -543.060098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601693 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -169.845 Base-Backbone interact. energy: -2.005 local terms energy: -165.057496 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -534.036577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.372597 (E_RNA) where: Base-Base interactions energy: -380.132 where: short stacking energy: -181.469 Base-Backbone interact. energy: 0.952 local terms energy: -158.192319 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -523.771145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.771145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.421521 (E_RNA) where: Base-Base interactions energy: -352.190 where: short stacking energy: -160.268 Base-Backbone interact. energy: 0.310 local terms energy: -179.541158 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -54.323 Dist. restrs. and SS energy: 7.650 (S_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: 353 Temperature: 1.100000 Total energy: -511.843513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.843513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.948615 (E_RNA) where: Base-Base interactions energy: -347.616 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.155 local terms energy: -165.178232 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -483.665237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.665237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.060875 (E_RNA) where: Base-Base interactions energy: -326.731 where: short stacking energy: -160.688 Base-Backbone interact. energy: 2.633 local terms energy: -159.962699 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -458.529711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.529711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.033209 (E_RNA) where: Base-Base interactions energy: -316.989 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.363 local terms energy: -141.681133 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -460.256078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.256078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.441300 (E_RNA) where: Base-Base interactions energy: -314.841 where: short stacking energy: -125.161 Base-Backbone interact. energy: 0.738 local terms energy: -152.337534 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -424.988426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.988426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.612136 (E_RNA) where: Base-Base interactions energy: -309.870 where: short stacking energy: -121.843 Base-Backbone interact. energy: -1.011 local terms energy: -125.731231 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -368.310776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.310776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.960921 (E_RNA) where: Base-Base interactions energy: -253.298 where: short stacking energy: -108.072 Base-Backbone interact. energy: -0.205 local terms energy: -115.458214 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -550.657935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.657935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.176373 (E_RNA) where: Base-Base interactions energy: -375.539 where: short stacking energy: -178.382 Base-Backbone interact. energy: -0.637 local terms energy: -174.999911 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -558.710356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.138140 (E_RNA) where: Base-Base interactions energy: -384.441 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.189 local terms energy: -174.507658 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -502.848446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.499646 (E_RNA) where: Base-Base interactions energy: -339.575 where: short stacking energy: -150.527 Base-Backbone interact. energy: -1.009 local terms energy: -165.916216 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -512.880809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.382958 (E_RNA) where: Base-Base interactions energy: -348.286 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.225 local terms energy: -173.872471 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -508.370669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.370669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165385 (E_RNA) where: Base-Base interactions energy: -341.282 where: short stacking energy: -157.112 Base-Backbone interact. energy: 1.071 local terms energy: -171.954028 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 3.795 (S_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: -482.945191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.945191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.111401 (E_RNA) where: Base-Base interactions energy: -330.932 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.028 local terms energy: -152.151061 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -458.794157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.794157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045762 (E_RNA) where: Base-Base interactions energy: -316.532 where: short stacking energy: -155.644 Base-Backbone interact. energy: -1.025 local terms energy: -147.489099 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -441.827692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.827692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.264009 (E_RNA) where: Base-Base interactions energy: -300.827 where: short stacking energy: -138.075 Base-Backbone interact. energy: -1.288 local terms energy: -141.148857 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -425.009029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.009029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.598955 (E_RNA) where: Base-Base interactions energy: -292.469 where: short stacking energy: -128.045 Base-Backbone interact. energy: 0.717 local terms energy: -133.847281 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -377.452474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.452474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.583728 (E_RNA) where: Base-Base interactions energy: -281.561 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.203 local terms energy: -107.819947 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 12.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -572.211882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.775695 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -179.893 Base-Backbone interact. energy: -1.136 local terms energy: -188.595605 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -546.030308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.341915 (E_RNA) where: Base-Base interactions energy: -365.392 where: short stacking energy: -178.197 Base-Backbone interact. energy: -0.361 local terms energy: -181.588709 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -518.151834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.151834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.677429 (E_RNA) where: Base-Base interactions energy: -362.048 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.150 local terms energy: -160.480078 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 4.526 (S_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: 355 Temperature: 1.050000 Total energy: -514.859250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.859250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.895784 (E_RNA) where: Base-Base interactions energy: -343.190 where: short stacking energy: -151.325 Base-Backbone interact. energy: -1.558 local terms energy: -174.147289 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -502.670897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.670897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.771140 (E_RNA) where: Base-Base interactions energy: -354.688 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.018 local terms energy: -154.065167 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -456.272545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.272545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.842864 (E_RNA) where: Base-Base interactions energy: -311.581 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.443 local terms energy: -144.819348 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -461.013976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.013976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.325312 (E_RNA) where: Base-Base interactions energy: -312.477 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.345 local terms energy: -153.503798 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -451.210204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.210204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.678519 (E_RNA) where: Base-Base interactions energy: -312.342 where: short stacking energy: -119.996 Base-Backbone interact. energy: -0.148 local terms energy: -139.188230 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -387.766875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.343446 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.203 local terms energy: -137.222152 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -338.996700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.996700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.963401 (E_RNA) where: Base-Base interactions energy: -222.142 where: short stacking energy: -83.638 Base-Backbone interact. energy: -0.963 local terms energy: -119.858006 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -562.624618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169820 (E_RNA) where: Base-Base interactions energy: -392.665 where: short stacking energy: -179.453 Base-Backbone interact. energy: -1.447 local terms energy: -169.057950 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -552.744502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850231 (E_RNA) where: Base-Base interactions energy: -377.507 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.204 local terms energy: -175.138861 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -535.576008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.576008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.119562 (E_RNA) where: Base-Base interactions energy: -361.176 where: short stacking energy: -179.440 Base-Backbone interact. energy: -0.459 local terms energy: -177.484187 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. 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: -496.077561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.077561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.801622 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.077 local terms energy: -164.074918 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -487.793746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.793746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.418120 (E_RNA) where: Base-Base interactions energy: -332.852 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.169 local terms energy: -165.397899 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -491.825551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.825551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.455533 (E_RNA) where: Base-Base interactions energy: -323.101 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.330 local terms energy: -169.024086 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -475.195361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.195361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.008248 (E_RNA) where: Base-Base interactions energy: -331.087 where: short stacking energy: -132.754 Base-Backbone interact. energy: 2.500 local terms energy: -150.421883 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 3.813 (S_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: 356 Temperature: 1.250000 Total energy: -429.458574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.458574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.287143 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -101.627 Base-Backbone interact. energy: 0.230 local terms energy: -128.914906 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.829 (S_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: 356 Temperature: 1.300000 Total energy: -410.590023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.590023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.472092 (E_RNA) where: Base-Base interactions energy: -272.882 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.890 local terms energy: -137.699728 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -363.437019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.437019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.192825 (E_RNA) where: Base-Base interactions energy: -242.965 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.074 local terms energy: -127.154047 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -551.502526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317107 (E_RNA) where: Base-Base interactions energy: -367.698 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.180 local terms energy: -184.438749 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.815 (S_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: 357 Temperature: 0.950000 Total energy: -548.065380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.065380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539369 (E_RNA) where: Base-Base interactions energy: -360.625 where: short stacking energy: -160.226 Base-Backbone interact. energy: 0.076 local terms energy: -187.990393 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -508.719248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.719248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.058898 (E_RNA) where: Base-Base interactions energy: -338.877 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.009 local terms energy: -172.172319 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -505.979939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.979939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.517147 (E_RNA) where: Base-Base interactions energy: -346.941 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.918 local terms energy: -162.658586 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -487.925865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.925865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.446005 (E_RNA) where: Base-Base interactions energy: -336.687 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.242 local terms energy: -159.517569 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -485.458577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.458577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.803063 (E_RNA) where: Base-Base interactions energy: -336.789 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.012 local terms energy: -152.001957 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -489.123538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.469871 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.566 local terms energy: -156.005075 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -419.127529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.127529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.312538 (E_RNA) where: Base-Base interactions energy: -279.309 where: short stacking energy: -122.494 Base-Backbone interact. energy: 1.960 local terms energy: -142.963533 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -399.733165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.733165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.937981 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -122.926 Base-Backbone interact. energy: -0.602 local terms energy: -134.435347 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -374.142316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.142316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.907776 (E_RNA) where: Base-Base interactions energy: -242.468 where: short stacking energy: -115.328 Base-Backbone interact. energy: -0.459 local terms energy: -133.980492 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -563.447948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733652 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -182.943 Base-Backbone interact. energy: -0.218 local terms energy: -175.202293 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -550.011925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.011925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847320 (E_RNA) where: Base-Base interactions energy: -369.377 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.144 local terms energy: -181.326173 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -540.544077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.544077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.017808 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -172.879 Base-Backbone interact. energy: 0.525 local terms energy: -170.726661 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -515.806068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.806068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.310088 (E_RNA) where: Base-Base interactions energy: -353.341 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.209 local terms energy: -167.760366 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 5.504 (S_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: -481.707087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.707087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.244214 (E_RNA) where: Base-Base interactions energy: -331.277 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.685 local terms energy: -156.281924 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -482.902364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.902364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.177859 (E_RNA) where: Base-Base interactions energy: -341.664 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.403 local terms energy: -152.110209 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -474.198408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.198408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.071742 (E_RNA) where: Base-Base interactions energy: -325.599 where: short stacking energy: -133.400 Base-Backbone interact. energy: -0.384 local terms energy: -149.088907 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -421.112539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.112539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.528379 (E_RNA) where: Base-Base interactions energy: -268.246 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.247 local terms energy: -154.035460 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -396.492937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.492937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.796276 (E_RNA) where: Base-Base interactions energy: -273.861 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.431 local terms energy: -128.504418 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -372.601050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.601050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.125376 (E_RNA) where: Base-Base interactions energy: -254.178 where: short stacking energy: -106.026 Base-Backbone interact. energy: -0.848 local terms energy: -123.098897 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -555.751161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.751161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540244 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -178.143 Base-Backbone interact. energy: -0.623 local terms energy: -168.507569 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -54.888 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -536.614659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.614659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.063767 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.956 local terms energy: -168.201154 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -520.975643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.638584 (E_RNA) where: Base-Base interactions energy: -351.623 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.349 local terms energy: -172.666954 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 3.663 (S_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: 359 Temperature: 1.050000 Total energy: -491.687976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.687976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.953871 (E_RNA) where: Base-Base interactions energy: -337.361 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.113 local terms energy: -159.480628 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -505.172623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.172623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.494542 (E_RNA) where: Base-Base interactions energy: -339.143 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.712 local terms energy: -169.640186 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -450.691529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.691529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.436494 (E_RNA) where: Base-Base interactions energy: -305.897 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.331 local terms energy: -149.207944 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -457.168915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.168915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.834727 (E_RNA) where: Base-Base interactions energy: -299.037 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.441 local terms energy: -159.356089 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -423.887899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.887899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.384977 (E_RNA) where: Base-Base interactions energy: -279.428 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.473 local terms energy: -144.483524 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -385.706912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.706912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.985708 (E_RNA) where: Base-Base interactions energy: -256.066 where: short stacking energy: -113.562 Base-Backbone interact. energy: 2.201 local terms energy: -137.120711 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -371.928735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.928735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.666576 (E_RNA) where: Base-Base interactions energy: -261.952 where: short stacking energy: -119.483 Base-Backbone interact. energy: -0.355 local terms energy: -112.359882 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -548.747662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.747662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.041710 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -175.045 Base-Backbone interact. energy: -1.030 local terms energy: -175.278949 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -544.983787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.983787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.287560 (E_RNA) where: Base-Base interactions energy: -379.970 where: short stacking energy: -179.952 Base-Backbone interact. energy: -0.469 local terms energy: -164.848650 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -56.246 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -536.459644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.459644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353329 (E_RNA) where: Base-Base interactions energy: -372.281 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.095 local terms energy: -169.977138 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 5.894 (S_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: 360 Temperature: 1.050000 Total energy: -504.496602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.496602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.036439 (E_RNA) where: Base-Base interactions energy: -351.049 where: short stacking energy: -146.223 Base-Backbone interact. energy: 1.559 local terms energy: -159.546368 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -514.215256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.215256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.745144 (E_RNA) where: Base-Base interactions energy: -356.386 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.808 local terms energy: -162.550974 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -461.662758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.662758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.007200 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.082 local terms energy: -160.258154 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -476.671499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.671499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.681638 (E_RNA) where: Base-Base interactions energy: -329.358 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.074 local terms energy: -147.249874 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -420.759282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.759282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.964390 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -130.372 Base-Backbone interact. energy: -0.349 local terms energy: -147.348663 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -401.295162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.295162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.251400 (E_RNA) where: Base-Base interactions energy: -268.173 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.534 local terms energy: -138.544904 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -409.134157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.134157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.493420 (E_RNA) where: Base-Base interactions energy: -268.024 where: short stacking energy: -109.576 Base-Backbone interact. energy: -1.917 local terms energy: -144.552459 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -549.563026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.523737 (E_RNA) where: Base-Base interactions energy: -368.272 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.774 local terms energy: -183.477828 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: 2.961 (S_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: 361 Temperature: 0.950000 Total energy: -546.939730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069815 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.194 local terms energy: -168.791503 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -525.320162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.320162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.461741 (E_RNA) where: Base-Base interactions energy: -354.880 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.016 local terms energy: -174.565575 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -511.659983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.659983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.424927 (E_RNA) where: Base-Base interactions energy: -338.118 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.052 local terms energy: -178.255132 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 4.765 (S_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: 361 Temperature: 1.100000 Total energy: -503.572841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546703 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.365 local terms energy: -158.776867 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 4.974 (S_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: 361 Temperature: 1.150000 Total energy: -473.999634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.999634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.161627 (E_RNA) where: Base-Base interactions energy: -307.949 where: short stacking energy: -143.873 Base-Backbone interact. energy: 0.206 local terms energy: -166.418635 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -444.253375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.253375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.198630 (E_RNA) where: Base-Base interactions energy: -311.943 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.727 local terms energy: -138.528209 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 6.945 (S_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: 361 Temperature: 1.250000 Total energy: -441.325953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.325953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.328302 (E_RNA) where: Base-Base interactions energy: -293.832 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.453 local terms energy: -151.043616 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -411.549783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.549783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.519881 (E_RNA) where: Base-Base interactions energy: -277.719 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.339 local terms energy: -134.462472 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.970 (S_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: 361 Temperature: 1.350000 Total energy: -374.167042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.167042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.388427 (E_RNA) where: Base-Base interactions energy: -250.873 where: short stacking energy: -108.315 Base-Backbone interact. energy: 0.383 local terms energy: -130.898028 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -559.438852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.438852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870666 (E_RNA) where: Base-Base interactions energy: -374.096 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.004 local terms energy: -185.770867 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -535.600669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.600669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.014650 (E_RNA) where: Base-Base interactions energy: -351.702 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.450 local terms energy: -183.862831 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -524.252465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.252465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.214346 (E_RNA) where: Base-Base interactions energy: -355.735 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.623 local terms energy: -171.856552 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 3.962 (S_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: 362 Temperature: 1.050000 Total energy: -502.497309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.497309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.475401 (E_RNA) where: Base-Base interactions energy: -337.504 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.118 local terms energy: -171.853927 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 6.978 (S_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: 362 Temperature: 1.100000 Total energy: -510.773673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.773673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948046 (E_RNA) where: Base-Base interactions energy: -362.551 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.031 local terms energy: -152.365278 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -466.057282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.057282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.593383 (E_RNA) where: Base-Base interactions energy: -322.739 where: short stacking energy: -134.206 Base-Backbone interact. energy: 0.304 local terms energy: -145.158728 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -431.402167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.402167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.618018 (E_RNA) where: Base-Base interactions energy: -299.374 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.112 local terms energy: -137.132136 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -423.329629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.329629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.238644 (E_RNA) where: Base-Base interactions energy: -288.483 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.475 local terms energy: -143.280436 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -416.356016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.356016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.357516 (E_RNA) where: Base-Base interactions energy: -289.084 where: short stacking energy: -120.440 Base-Backbone interact. energy: 0.275 local terms energy: -129.548573 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -374.691894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.691894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.989919 (E_RNA) where: Base-Base interactions energy: -240.147 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.425 local terms energy: -138.418301 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -564.002905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.002905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.414591 (E_RNA) where: Base-Base interactions energy: -376.042 where: short stacking energy: -178.349 Base-Backbone interact. energy: -0.805 local terms energy: -187.567986 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -553.371813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.452190 (E_RNA) where: Base-Base interactions energy: -372.903 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.052 local terms energy: -180.497925 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -530.840834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.840834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.760271 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -169.284 Base-Backbone interact. energy: -2.012 local terms energy: -167.925363 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. 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: -519.678303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.678303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.187928 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -160.325 Base-Backbone interact. energy: -1.492 local terms energy: -167.168071 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 4.510 (S_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: 363 Temperature: 1.100000 Total energy: -493.017564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.017564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.225646 (E_RNA) where: Base-Base interactions energy: -329.201 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.132 local terms energy: -163.892887 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -487.416575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.416575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.676918 (E_RNA) where: Base-Base interactions energy: -327.516 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.090 local terms energy: -160.071569 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -413.916617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.916617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.991526 (E_RNA) where: Base-Base interactions energy: -289.471 where: short stacking energy: -133.165 Base-Backbone interact. energy: 0.039 local terms energy: -131.559764 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 7.075 (S_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: 363 Temperature: 1.250000 Total energy: -458.145988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.145988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.037466 (E_RNA) where: Base-Base interactions energy: -304.018 where: short stacking energy: -133.545 Base-Backbone interact. energy: -2.020 local terms energy: -159.998969 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -410.264077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.264077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.732035 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -125.361 Base-Backbone interact. energy: -1.546 local terms energy: -141.787448 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -355.883694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.883694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.453581 (E_RNA) where: Base-Base interactions energy: -239.340 where: short stacking energy: -115.812 Base-Backbone interact. energy: -1.823 local terms energy: -123.290992 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -557.695733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344400 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -184.414 Base-Backbone interact. energy: -0.420 local terms energy: -180.826604 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -556.248297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.248297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.745196 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -180.474 Base-Backbone interact. energy: -1.422 local terms energy: -182.077818 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -513.225800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.225800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.327930 (E_RNA) where: Base-Base interactions energy: -347.340 where: short stacking energy: -147.719 Base-Backbone interact. energy: -1.142 local terms energy: -168.846517 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 4.102 (S_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: 364 Temperature: 1.050000 Total energy: -526.763303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.295610 (E_RNA) where: Base-Base interactions energy: -367.477 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.143 local terms energy: -162.675268 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -495.912669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.912669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.915438 (E_RNA) where: Base-Base interactions energy: -332.970 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.418 local terms energy: -163.527001 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -465.762855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.762855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.381947 (E_RNA) where: Base-Base interactions energy: -314.861 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.903 local terms energy: -150.617611 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -449.625774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.625774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.714081 (E_RNA) where: Base-Base interactions energy: -311.678 where: short stacking energy: -133.696 Base-Backbone interact. energy: -0.613 local terms energy: -144.422817 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -414.321758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.321758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.422562 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -129.989 Base-Backbone interact. energy: 0.561 local terms energy: -134.109898 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -417.936046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.936046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.249238 (E_RNA) where: Base-Base interactions energy: -276.290 where: short stacking energy: -118.088 Base-Backbone interact. energy: -0.325 local terms energy: -141.634047 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -336.788916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.788916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.829883 (E_RNA) where: Base-Base interactions energy: -217.509 where: short stacking energy: -93.613 Base-Backbone interact. energy: 0.695 local terms energy: -125.016550 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -557.276894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.276894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747056 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.278 local terms energy: -181.027830 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -556.762930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079044 (E_RNA) where: Base-Base interactions energy: -384.871 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.041 local terms energy: -173.166860 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -522.401626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.401626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.569770 (E_RNA) where: Base-Base interactions energy: -350.330 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.018 local terms energy: -178.221963 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -518.767444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.767444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.161066 (E_RNA) where: Base-Base interactions energy: -353.083 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.208 local terms energy: -165.870689 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -495.614099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.614099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.204541 (E_RNA) where: Base-Base interactions energy: -345.730 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.012 local terms energy: -154.462501 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -475.201035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.201035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.128027 (E_RNA) where: Base-Base interactions energy: -329.449 where: short stacking energy: -147.660 Base-Backbone interact. energy: -1.350 local terms energy: -145.328810 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -459.122131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.122131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.047607 (E_RNA) where: Base-Base interactions energy: -314.199 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.058 local terms energy: -153.790663 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -423.450989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.450989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.210076 (E_RNA) where: Base-Base interactions energy: -295.026 where: short stacking energy: -123.088 Base-Backbone interact. energy: -0.856 local terms energy: -135.328056 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -423.809344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.809344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.169422 (E_RNA) where: Base-Base interactions energy: -286.877 where: short stacking energy: -125.303 Base-Backbone interact. energy: 0.147 local terms energy: -137.439239 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -395.843620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.843620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.086844 (E_RNA) where: Base-Base interactions energy: -254.446 where: short stacking energy: -109.491 Base-Backbone interact. energy: -0.524 local terms energy: -141.116575 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -553.522167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.522167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.300420 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.072 local terms energy: -172.203030 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -546.996297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.996297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.661166 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.252 local terms energy: -171.167546 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -530.230822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.230822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.412704 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.893 local terms energy: -156.498186 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -525.325434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.325434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.033508 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.610 local terms energy: -170.254140 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -504.660830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.660830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.191262 (E_RNA) where: Base-Base interactions energy: -352.884 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.598 local terms energy: -155.709727 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -485.775430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.775430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282914 (E_RNA) where: Base-Base interactions energy: -342.670 where: short stacking energy: -147.972 Base-Backbone interact. energy: -1.674 local terms energy: -142.939407 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -435.821476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.821476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.070207 (E_RNA) where: Base-Base interactions energy: -288.642 where: short stacking energy: -130.230 Base-Backbone interact. energy: -0.402 local terms energy: -156.026576 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -452.197949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.197949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.866257 (E_RNA) where: Base-Base interactions energy: -316.429 where: short stacking energy: -132.338 Base-Backbone interact. energy: -0.342 local terms energy: -145.095151 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -396.176493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.176493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.607457 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -119.853 Base-Backbone interact. energy: -0.338 local terms energy: -133.383003 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -407.585253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.585253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.028923 (E_RNA) where: Base-Base interactions energy: -267.260 where: short stacking energy: -121.898 Base-Backbone interact. energy: 0.390 local terms energy: -141.159423 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -559.620446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915438 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -174.653 Base-Backbone interact. energy: -0.390 local terms energy: -160.876643 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -526.187444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.187444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.151516 (E_RNA) where: Base-Base interactions energy: -352.279 where: short stacking energy: -163.410 Base-Backbone interact. energy: 0.338 local terms energy: -180.210562 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 5.964 (S_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: 367 Temperature: 1.000000 Total energy: -537.070160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.070160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.421472 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.013 local terms energy: -186.629329 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -510.084744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.084744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.567597 (E_RNA) where: Base-Base interactions energy: -333.977 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.905 local terms energy: -175.685338 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -502.284063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.284063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.794405 (E_RNA) where: Base-Base interactions energy: -337.928 where: short stacking energy: -155.379 Base-Backbone interact. energy: -1.855 local terms energy: -165.011129 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 2.510 (S_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: 367 Temperature: 1.150000 Total energy: -483.462229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.462229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.934363 (E_RNA) where: Base-Base interactions energy: -331.091 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.120 local terms energy: -152.723096 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -420.087132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.087132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.789363 (E_RNA) where: Base-Base interactions energy: -290.542 where: short stacking energy: -117.807 Base-Backbone interact. energy: -0.080 local terms energy: -138.168077 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 8.702 (S_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: 367 Temperature: 1.250000 Total energy: -444.770442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.770442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.909790 (E_RNA) where: Base-Base interactions energy: -307.381 where: short stacking energy: -125.158 Base-Backbone interact. energy: 0.218 local terms energy: -142.746837 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -396.542836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.542836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.746064 (E_RNA) where: Base-Base interactions energy: -266.750 where: short stacking energy: -122.310 Base-Backbone interact. energy: -1.151 local terms energy: -133.844534 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -398.059437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.922611 (E_RNA) where: Base-Base interactions energy: -254.457 where: short stacking energy: -117.513 Base-Backbone interact. energy: -0.079 local terms energy: -144.386347 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -554.939909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.939909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463821 (E_RNA) where: Base-Base interactions energy: -364.203 where: short stacking energy: -177.865 Base-Backbone interact. energy: 1.148 local terms energy: -199.408984 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -542.705287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.705287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.127663 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.691 local terms energy: -169.020057 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -526.928693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.928693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.149423 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -158.601 Base-Backbone interact. energy: 1.460 local terms energy: -172.428868 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -526.572060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.572060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.232576 (E_RNA) where: Base-Base interactions energy: -354.582 where: short stacking energy: -178.712 Base-Backbone interact. energy: -0.010 local terms energy: -172.641320 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -54.257 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -514.860730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.512276 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.889 local terms energy: -164.984298 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -461.629830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.629830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.544616 (E_RNA) where: Base-Base interactions energy: -308.879 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.184 local terms energy: -153.480660 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -469.687981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.687981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.712730 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.015 local terms energy: -156.186472 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -421.252091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.252091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.702804 (E_RNA) where: Base-Base interactions energy: -274.427 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.271 local terms energy: -150.004212 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -409.723082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.723082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.333405 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -116.978 Base-Backbone interact. energy: -1.176 local terms energy: -142.182858 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -370.309855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.309855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.744668 (E_RNA) where: Base-Base interactions energy: -245.611 where: short stacking energy: -113.590 Base-Backbone interact. energy: -1.105 local terms energy: -128.028667 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -560.710168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225414 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -184.412 Base-Backbone interact. energy: -1.533 local terms energy: -187.427116 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -538.435253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.659345 (E_RNA) where: Base-Base interactions energy: -362.332 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.005 local terms energy: -176.322398 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -534.731033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.731033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665709 (E_RNA) where: Base-Base interactions energy: -356.933 where: short stacking energy: -168.750 Base-Backbone interact. energy: -2.218 local terms energy: -177.515375 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 1.935 (S_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: 369 Temperature: 1.050000 Total energy: -520.368188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.368188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.211723 (E_RNA) where: Base-Base interactions energy: -345.964 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.100 local terms energy: -175.147787 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -484.870635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.870635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.044311 (E_RNA) where: Base-Base interactions energy: -334.954 where: short stacking energy: -148.164 Base-Backbone interact. energy: -0.242 local terms energy: -153.847976 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -494.238879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.238879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.704586 (E_RNA) where: Base-Base interactions energy: -333.914 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.919 local terms energy: -168.872135 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -436.276454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.276454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.177517 (E_RNA) where: Base-Base interactions energy: -286.599 where: short stacking energy: -134.333 Base-Backbone interact. energy: 0.917 local terms energy: -151.495997 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -433.606693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.606693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.867936 (E_RNA) where: Base-Base interactions energy: -300.128 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.161 local terms energy: -134.578727 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -379.410244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.410244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.364857 (E_RNA) where: Base-Base interactions energy: -261.513 where: short stacking energy: -107.436 Base-Backbone interact. energy: -0.383 local terms energy: -120.468613 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 2.955 (S_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: 369 Temperature: 1.350000 Total energy: -376.377738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.377738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.577162 (E_RNA) where: Base-Base interactions energy: -261.927 where: short stacking energy: -103.741 Base-Backbone interact. energy: 0.636 local terms energy: -119.286537 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -549.391853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.391853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584640 (E_RNA) where: Base-Base interactions energy: -376.915 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.365 local terms energy: -172.305275 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -545.146710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.146710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.513818 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.633 local terms energy: -172.679258 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 8.367 (S_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: 370 Temperature: 1.000000 Total energy: -531.270068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.270068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.441915 (E_RNA) where: Base-Base interactions energy: -356.475 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.418 local terms energy: -176.549585 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -56.726 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -515.952626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.952626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.339181 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.139 local terms energy: -153.943034 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -479.788302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.788302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.072503 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -152.488 Base-Backbone interact. energy: -0.435 local terms energy: -156.622487 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -424.467525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.467525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.139679 (E_RNA) where: Base-Base interactions energy: -285.391 where: short stacking energy: -123.387 Base-Backbone interact. energy: -0.722 local terms energy: -146.025848 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 7.672 (S_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: 370 Temperature: 1.200000 Total energy: -419.191494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.191494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.720882 (E_RNA) where: Base-Base interactions energy: -277.489 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.207 local terms energy: -142.025288 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -448.220920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.220920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.733212 (E_RNA) where: Base-Base interactions energy: -304.981 where: short stacking energy: -135.232 Base-Backbone interact. energy: -0.783 local terms energy: -142.970061 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -390.547220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.547220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.002834 (E_RNA) where: Base-Base interactions energy: -254.740 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.183 local terms energy: -139.079658 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -393.377004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.377004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.177952 (E_RNA) where: Base-Base interactions energy: -270.738 where: short stacking energy: -116.713 Base-Backbone interact. energy: 4.064 local terms energy: -129.504214 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -561.219849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.777478 (E_RNA) where: Base-Base interactions energy: -379.294 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.580 local terms energy: -181.904098 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -54.700 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -534.977033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.977033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.496691 (E_RNA) where: Base-Base interactions energy: -358.373 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.751 local terms energy: -176.372690 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -540.823693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.823693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.642534 (E_RNA) where: Base-Base interactions energy: -375.132 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.572 local terms energy: -169.937871 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -508.656816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.656816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.092490 (E_RNA) where: Base-Base interactions energy: -351.460 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.270 local terms energy: -157.362777 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -497.627666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.627666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.842357 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.120 local terms energy: -171.400276 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -481.614181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.614181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.074707 (E_RNA) where: Base-Base interactions energy: -326.855 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.647 local terms energy: -158.572522 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -429.835199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.835199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.585048 (E_RNA) where: Base-Base interactions energy: -287.767 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.470 local terms energy: -142.348138 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -438.564694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.564694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.970731 (E_RNA) where: Base-Base interactions energy: -300.793 where: short stacking energy: -126.779 Base-Backbone interact. energy: -0.179 local terms energy: -137.998628 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -421.672422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.672422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.989872 (E_RNA) where: Base-Base interactions energy: -288.792 where: short stacking energy: -131.665 Base-Backbone interact. energy: -1.282 local terms energy: -139.915475 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -398.117986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.117986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.908010 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -121.311 Base-Backbone interact. energy: 0.242 local terms energy: -136.412294 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -564.522303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.522303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749586 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -177.760 Base-Backbone interact. energy: -0.057 local terms energy: -176.443380 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -545.227010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617415 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -175.498 Base-Backbone interact. energy: -1.040 local terms energy: -179.566134 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -525.965974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.965974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.223684 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.178 local terms energy: -156.521374 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -512.223645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.223645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.520634 (E_RNA) where: Base-Base interactions energy: -345.952 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.994 local terms energy: -168.574356 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -493.245899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.245899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.472338 (E_RNA) where: Base-Base interactions energy: -343.287 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.588 local terms energy: -156.597271 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 7.226 (S_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: 372 Temperature: 1.150000 Total energy: -503.443649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.443649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.151280 (E_RNA) where: Base-Base interactions energy: -343.448 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.300 local terms energy: -164.403086 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -447.010833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.010833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.980630 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -127.242 Base-Backbone interact. energy: -0.181 local terms energy: -147.739753 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -416.664732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.664732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.819037 (E_RNA) where: Base-Base interactions energy: -287.802 where: short stacking energy: -131.979 Base-Backbone interact. energy: -0.090 local terms energy: -130.927181 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -398.462635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.462635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.891289 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.414 local terms energy: -142.350800 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -419.939875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.939875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.392043 (E_RNA) where: Base-Base interactions energy: -294.646 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.830 local terms energy: -130.915829 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -552.230912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690931 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.121 local terms energy: -171.223592 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -55.792 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -546.194112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.420921 (E_RNA) where: Base-Base interactions energy: -378.838 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.360 local terms energy: -171.223162 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -530.634672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.634672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.179292 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.217 local terms energy: -168.580404 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -504.030900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.030900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.459108 (E_RNA) where: Base-Base interactions energy: -332.951 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.129 local terms energy: -175.379491 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -498.103106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478848 (E_RNA) where: Base-Base interactions energy: -346.008 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.034 local terms energy: -158.436494 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -474.376547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.376547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081957 (E_RNA) where: Base-Base interactions energy: -330.966 where: short stacking energy: -137.838 Base-Backbone interact. energy: 0.499 local terms energy: -147.615325 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -457.482913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.482913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.382307 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.332 local terms energy: -140.581811 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -419.738463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.738463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.128302 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.163 local terms energy: -159.515458 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -393.300612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.300612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.027380 (E_RNA) where: Base-Base interactions energy: -249.780 where: short stacking energy: -105.213 Base-Backbone interact. energy: -0.212 local terms energy: -144.035181 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -375.265008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.265008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.800097 (E_RNA) where: Base-Base interactions energy: -249.796 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.211 local terms energy: -126.792984 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -570.183723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219183 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.183 local terms energy: -179.135895 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -541.981893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.129908 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -173.472 Base-Backbone interact. energy: -1.117 local terms energy: -160.166506 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -538.770439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.770439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.885028 (E_RNA) where: Base-Base interactions energy: -368.013 where: short stacking energy: -179.635 Base-Backbone interact. energy: -0.824 local terms energy: -170.048056 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -514.747772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.747772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.987537 (E_RNA) where: Base-Base interactions energy: -351.135 where: short stacking energy: -159.321 Base-Backbone interact. energy: -1.249 local terms energy: -164.602919 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -510.428058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.428058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.010963 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -163.288 Base-Backbone interact. energy: 0.255 local terms energy: -167.411998 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -490.032211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.032211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.852368 (E_RNA) where: Base-Base interactions energy: -341.476 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.089 local terms energy: -153.288119 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -455.840532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.840532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.381660 (E_RNA) where: Base-Base interactions energy: -324.676 where: short stacking energy: -132.719 Base-Backbone interact. energy: -0.094 local terms energy: -134.612623 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -422.675379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.675379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.099090 (E_RNA) where: Base-Base interactions energy: -273.261 where: short stacking energy: -125.439 Base-Backbone interact. energy: -0.609 local terms energy: -149.229034 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -415.676834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.676834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.963350 (E_RNA) where: Base-Base interactions energy: -271.210 where: short stacking energy: -125.331 Base-Backbone interact. energy: -1.095 local terms energy: -143.658553 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -393.004505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.004505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.291337 (E_RNA) where: Base-Base interactions energy: -258.523 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.096 local terms energy: -135.672140 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -554.135044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.135044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324111 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.185 local terms energy: -179.900121 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -541.945865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.945865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.130009 (E_RNA) where: Base-Base interactions energy: -367.212 where: short stacking energy: -157.316 Base-Backbone interact. energy: -1.360 local terms energy: -173.557527 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -510.368704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.368704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.043683 (E_RNA) where: Base-Base interactions energy: -344.222 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.060 local terms energy: -166.762284 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -505.221850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.221850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.816823 (E_RNA) where: Base-Base interactions energy: -343.348 where: short stacking energy: -148.366 Base-Backbone interact. energy: 0.366 local terms energy: -165.834555 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -512.299130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.299130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.247855 (E_RNA) where: Base-Base interactions energy: -348.946 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.354 local terms energy: -166.948261 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -480.179329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.179329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.667662 (E_RNA) where: Base-Base interactions energy: -328.897 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.015 local terms energy: -155.755286 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 4.488 (S_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: 375 Temperature: 1.200000 Total energy: -445.572086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.572086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.411762 (E_RNA) where: Base-Base interactions energy: -318.463 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.764 local terms energy: -131.184640 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -414.205476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.205476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.882612 (E_RNA) where: Base-Base interactions energy: -260.120 where: short stacking energy: -115.100 Base-Backbone interact. energy: -0.842 local terms energy: -153.920359 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -422.813534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.813534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.499018 (E_RNA) where: Base-Base interactions energy: -277.063 where: short stacking energy: -128.046 Base-Backbone interact. energy: -0.446 local terms energy: -145.990034 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -382.479841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.479841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.654746 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.773 local terms energy: -122.130679 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -542.916129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.916129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710431 (E_RNA) where: Base-Base interactions energy: -368.290 where: short stacking energy: -175.385 Base-Backbone interact. energy: -0.718 local terms energy: -178.701836 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -549.088775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.088775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.360692 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.325 local terms energy: -184.081391 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -528.963731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.963731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.141245 (E_RNA) where: Base-Base interactions energy: -364.693 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.287 local terms energy: -165.161717 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -513.587513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.540099 (E_RNA) where: Base-Base interactions energy: -348.127 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.376 local terms energy: -166.037368 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.953 (S_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: 376 Temperature: 1.100000 Total energy: -487.516462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.516462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.573689 (E_RNA) where: Base-Base interactions energy: -331.491 where: short stacking energy: -149.471 Base-Backbone interact. energy: -1.076 local terms energy: -156.007003 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -465.904712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.904712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.510088 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -155.088 Base-Backbone interact. energy: 0.016 local terms energy: -150.467046 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -429.102024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.102024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.057058 (E_RNA) where: Base-Base interactions energy: -280.087 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.088 local terms energy: -149.882630 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -448.511107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.511107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.456515 (E_RNA) where: Base-Base interactions energy: -293.313 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.144 local terms energy: -159.999968 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -418.718093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.718093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.235137 (E_RNA) where: Base-Base interactions energy: -270.728 where: short stacking energy: -120.921 Base-Backbone interact. energy: -0.173 local terms energy: -149.333841 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -419.366162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.366162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.595017 (E_RNA) where: Base-Base interactions energy: -288.286 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.230 local terms energy: -131.078998 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -547.749111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.749111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.362246 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.326 local terms energy: -175.756301 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -538.501514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.501514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.952308 (E_RNA) where: Base-Base interactions energy: -364.654 where: short stacking energy: -164.267 Base-Backbone interact. energy: 0.289 local terms energy: -174.586621 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -536.565700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782637 (E_RNA) where: Base-Base interactions energy: -364.927 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.845 local terms energy: -171.010514 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -488.074664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.074664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.866333 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.182 local terms energy: -146.305294 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 1.792 (S_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: 377 Temperature: 1.100000 Total energy: -512.435057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.455132 (E_RNA) where: Base-Base interactions energy: -346.782 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.021 local terms energy: -165.652289 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -485.084474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.084474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.486552 (E_RNA) where: Base-Base interactions energy: -332.559 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.613 local terms energy: -155.315050 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -429.753983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.753983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.272208 (E_RNA) where: Base-Base interactions energy: -283.497 where: short stacking energy: -106.427 Base-Backbone interact. energy: -1.449 local terms energy: -145.325819 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -430.347484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.347484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.014673 (E_RNA) where: Base-Base interactions energy: -296.333 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.724 local terms energy: -134.958055 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -424.616743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.616743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.935109 (E_RNA) where: Base-Base interactions energy: -298.401 where: short stacking energy: -133.735 Base-Backbone interact. energy: -0.550 local terms energy: -134.984367 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -439.468349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.468349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.181471 (E_RNA) where: Base-Base interactions energy: -303.124 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.613 local terms energy: -136.443816 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -546.505090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.505090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.833944 (E_RNA) where: Base-Base interactions energy: -369.271 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.294 local terms energy: -177.269214 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -553.802836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644591 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.088 local terms energy: -176.291533 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -536.989018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.989018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.313949 (E_RNA) where: Base-Base interactions energy: -365.392 where: short stacking energy: -159.954 Base-Backbone interact. energy: 0.260 local terms energy: -172.181045 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -526.637512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.637512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.647845 (E_RNA) where: Base-Base interactions energy: -361.279 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.071 local terms energy: -165.297702 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -501.222865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.222865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.385378 (E_RNA) where: Base-Base interactions energy: -343.684 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.111 local terms energy: -158.590442 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -473.095128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.095128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.116290 (E_RNA) where: Base-Base interactions energy: -333.360 where: short stacking energy: -153.757 Base-Backbone interact. energy: 1.369 local terms energy: -152.125222 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -433.840620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.840620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.891687 (E_RNA) where: Base-Base interactions energy: -279.602 where: short stacking energy: -122.827 Base-Backbone interact. energy: -0.569 local terms energy: -153.720545 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -410.224358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.224358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.869859 (E_RNA) where: Base-Base interactions energy: -268.843 where: short stacking energy: -127.329 Base-Backbone interact. energy: -0.425 local terms energy: -141.601844 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -393.576666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.576666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.829582 (E_RNA) where: Base-Base interactions energy: -269.569 where: short stacking energy: -113.550 Base-Backbone interact. energy: -1.068 local terms energy: -129.193106 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -400.876578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.876578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.053750 (E_RNA) where: Base-Base interactions energy: -285.946 where: short stacking energy: -114.122 Base-Backbone interact. energy: 1.517 local terms energy: -125.624400 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -556.375555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.375555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.702036 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.663 local terms energy: -173.640677 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -557.524396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.354267 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -178.275 Base-Backbone interact. energy: -0.039 local terms energy: -186.503366 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -528.495783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.495783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.545780 (E_RNA) where: Base-Base interactions energy: -354.473 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.181 local terms energy: -176.892013 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -529.197660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.197660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.050732 (E_RNA) where: Base-Base interactions energy: -366.468 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.035 local terms energy: -163.548542 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -55.215 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -501.690530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.690530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.862376 (E_RNA) where: Base-Base interactions energy: -340.554 where: short stacking energy: -151.630 Base-Backbone interact. energy: 1.954 local terms energy: -163.262610 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -486.231994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.231994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.756166 (E_RNA) where: Base-Base interactions energy: -340.015 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.058 local terms energy: -154.683553 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -432.077817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.077817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.780360 (E_RNA) where: Base-Base interactions energy: -292.979 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.193 local terms energy: -139.608921 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -415.550004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.550004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.966940 (E_RNA) where: Base-Base interactions energy: -269.442 where: short stacking energy: -127.820 Base-Backbone interact. energy: -0.366 local terms energy: -146.158813 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -397.730996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.730996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.399198 (E_RNA) where: Base-Base interactions energy: -256.809 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.106 local terms energy: -147.484589 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -394.984415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.984415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.219736 (E_RNA) where: Base-Base interactions energy: -267.569 where: short stacking energy: -114.649 Base-Backbone interact. energy: -1.071 local terms energy: -138.579970 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 12.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -555.928657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516255 (E_RNA) where: Base-Base interactions energy: -367.251 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.771 local terms energy: -191.494616 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -546.440978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357356 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.586 local terms energy: -180.400706 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -520.271942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.271942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.527223 (E_RNA) where: Base-Base interactions energy: -348.199 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.077 local terms energy: -173.250987 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -517.893217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.893217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.298895 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -152.044 Base-Backbone interact. energy: 0.433 local terms energy: -162.855831 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -503.877768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.877768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.631869 (E_RNA) where: Base-Base interactions energy: -341.582 where: short stacking energy: -144.181 Base-Backbone interact. energy: -0.992 local terms energy: -162.058534 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -479.209624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.209624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.645309 (E_RNA) where: Base-Base interactions energy: -319.096 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.402 local terms energy: -170.147361 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. 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: -416.097296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.097296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.297447 (E_RNA) where: Base-Base interactions energy: -278.286 where: short stacking energy: -126.184 Base-Backbone interact. energy: -0.221 local terms energy: -137.789737 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -385.655326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.655326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.832684 (E_RNA) where: Base-Base interactions energy: -247.763 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.993 local terms energy: -137.076448 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -417.628339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.628339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.695874 (E_RNA) where: Base-Base interactions energy: -286.995 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.401 local terms energy: -139.300170 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -415.827286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.827286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.972745 (E_RNA) where: Base-Base interactions energy: -288.934 where: short stacking energy: -127.617 Base-Backbone interact. energy: 3.500 local terms energy: -138.538714 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 8.145 (S_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: 381 Temperature: 0.900000 Total energy: -558.425412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080388 (E_RNA) where: Base-Base interactions energy: -366.216 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.018 local terms energy: -195.847018 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -539.788345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.020365 (E_RNA) where: Base-Base interactions energy: -370.052 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.557 local terms energy: -169.412017 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -537.257723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.257723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567438 (E_RNA) where: Base-Base interactions energy: -369.459 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.364 local terms energy: -168.743969 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -509.664934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.664934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131399 (E_RNA) where: Base-Base interactions energy: -348.714 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.224 local terms energy: -164.193737 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 3.466 (S_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: 381 Temperature: 1.100000 Total energy: -506.634774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.634774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.321960 (E_RNA) where: Base-Base interactions energy: -340.436 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.179 local terms energy: -169.706604 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -443.641229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.641229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.415827 (E_RNA) where: Base-Base interactions energy: -305.148 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.137 local terms energy: -139.130684 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -469.399288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.399288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.251360 (E_RNA) where: Base-Base interactions energy: -323.832 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.907 local terms energy: -158.513040 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 13.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -450.543703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.543703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.223128 (E_RNA) where: Base-Base interactions energy: -304.302 where: short stacking energy: -134.042 Base-Backbone interact. energy: -0.027 local terms energy: -157.894260 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 11.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -389.244365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.244365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.915631 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -125.550 Base-Backbone interact. energy: 0.038 local terms energy: -135.773121 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -396.791508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.791508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.490963 (E_RNA) where: Base-Base interactions energy: -278.130 where: short stacking energy: -115.599 Base-Backbone interact. energy: 1.061 local terms energy: -125.421743 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -554.536633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.086322 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -161.853 Base-Backbone interact. energy: -1.219 local terms energy: -179.289140 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -55.203 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -551.462985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.462985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.472735 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.013 local terms energy: -182.287789 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -528.759144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.759144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.263948 (E_RNA) where: Base-Base interactions energy: -356.166 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.062 local terms energy: -173.035491 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -499.177503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.177503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.253861 (E_RNA) where: Base-Base interactions energy: -344.511 where: short stacking energy: -142.038 Base-Backbone interact. energy: -1.103 local terms energy: -157.640256 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -465.382709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.382709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.869952 (E_RNA) where: Base-Base interactions energy: -317.834 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.500 local terms energy: -147.536045 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -518.453256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.748655 (E_RNA) where: Base-Base interactions energy: -345.571 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.254 local terms energy: -172.923169 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -454.541110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.541110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.069868 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -148.283 Base-Backbone interact. energy: 1.336 local terms energy: -144.789643 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -476.610069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.610069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039898 (E_RNA) where: Base-Base interactions energy: -338.527 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.474 local terms energy: -148.038792 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -441.850227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.850227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.119867 (E_RNA) where: Base-Base interactions energy: -297.006 where: short stacking energy: -130.183 Base-Backbone interact. energy: -0.371 local terms energy: -144.742441 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -391.436369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.752963 (E_RNA) where: Base-Base interactions energy: -250.590 where: short stacking energy: -104.804 Base-Backbone interact. energy: 1.619 local terms energy: -142.782413 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -549.920455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.147798 (E_RNA) where: Base-Base interactions energy: -376.087 where: short stacking energy: -153.656 Base-Backbone interact. energy: -1.489 local terms energy: -177.571769 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -535.145346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.145346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.410390 (E_RNA) where: Base-Base interactions energy: -347.874 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.081 local terms energy: -187.455381 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -544.475741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.693286 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -179.508 Base-Backbone interact. energy: -0.011 local terms energy: -177.513911 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -518.020028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.020028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.678084 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.003 local terms energy: -167.522933 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -468.156769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.156769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.658282 (E_RNA) where: Base-Base interactions energy: -317.875 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.273 local terms energy: -150.510156 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -491.152804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.152804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006893 (E_RNA) where: Base-Base interactions energy: -340.673 where: short stacking energy: -155.893 Base-Backbone interact. energy: 0.792 local terms energy: -152.126291 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.854 (S_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: 383 Temperature: 1.200000 Total energy: -454.834793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.834793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.254682 (E_RNA) where: Base-Base interactions energy: -309.516 where: short stacking energy: -132.027 Base-Backbone interact. energy: -0.904 local terms energy: -151.835159 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 7.420 (S_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: 383 Temperature: 1.250000 Total energy: -444.049491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.049491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.978977 (E_RNA) where: Base-Base interactions energy: -303.830 where: short stacking energy: -142.214 Base-Backbone interact. energy: -0.054 local terms energy: -152.095035 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 11.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -417.016298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.016298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.215552 (E_RNA) where: Base-Base interactions energy: -275.181 where: short stacking energy: -120.607 Base-Backbone interact. energy: 0.233 local terms energy: -145.266753 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -403.750174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.750174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.597002 (E_RNA) where: Base-Base interactions energy: -278.129 where: short stacking energy: -128.200 Base-Backbone interact. energy: -1.300 local terms energy: -125.167378 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -556.380492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992218 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.200 local terms energy: -187.368443 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -558.430773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.430773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.655574 (E_RNA) where: Base-Base interactions energy: -360.992 where: short stacking energy: -170.333 Base-Backbone interact. energy: -1.303 local terms energy: -196.360238 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -539.058502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.510594 (E_RNA) where: Base-Base interactions energy: -357.193 where: short stacking energy: -170.182 Base-Backbone interact. energy: 0.567 local terms energy: -182.884521 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -527.963943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.680128 (E_RNA) where: Base-Base interactions energy: -360.949 where: short stacking energy: -150.673 Base-Backbone interact. energy: -1.099 local terms energy: -169.632861 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -503.486984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.486984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.724782 (E_RNA) where: Base-Base interactions energy: -344.740 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.076 local terms energy: -158.908669 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -445.364889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.364889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.192804 (E_RNA) where: Base-Base interactions energy: -294.113 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.178 local terms energy: -151.902469 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -484.444502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.853180 (E_RNA) where: Base-Base interactions energy: -326.607 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.127 local terms energy: -162.119874 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -445.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.919998 (E_RNA) where: Base-Base interactions energy: -317.291 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.506 local terms energy: -134.122869 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -402.331190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.331190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.797881 (E_RNA) where: Base-Base interactions energy: -263.815 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.291 local terms energy: -138.691691 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -383.923478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.923478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.981164 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -117.482 Base-Backbone interact. energy: -1.776 local terms energy: -121.279618 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -546.879405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.879405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350522 (E_RNA) where: Base-Base interactions energy: -364.919 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.280 local terms energy: -185.151664 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -54.367 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -545.497326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.497326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.097249 (E_RNA) where: Base-Base interactions energy: -356.494 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.019 local terms energy: -189.583737 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -546.905430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.905430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273542 (E_RNA) where: Base-Base interactions energy: -361.713 where: short stacking energy: -177.115 Base-Backbone interact. energy: -0.004 local terms energy: -185.555896 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -535.289015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.289015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.000711 (E_RNA) where: Base-Base interactions energy: -372.729 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.193 local terms energy: -167.079410 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 4.712 (S_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: 385 Temperature: 1.100000 Total energy: -491.957900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.957900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.475009 (E_RNA) where: Base-Base interactions energy: -332.451 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.357 local terms energy: -159.667185 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -473.091269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.091269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.464478 (E_RNA) where: Base-Base interactions energy: -322.375 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.941 local terms energy: -150.148716 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -483.445668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.445668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.818599 (E_RNA) where: Base-Base interactions energy: -333.150 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.778 local terms energy: -153.890361 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -444.507942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.507942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.392348 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.589 local terms energy: -155.979772 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 1.884 (S_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: 385 Temperature: 1.300000 Total energy: -407.479107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.479107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.231221 (E_RNA) where: Base-Base interactions energy: -264.042 where: short stacking energy: -123.572 Base-Backbone interact. energy: -0.438 local terms energy: -143.751334 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -382.429754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.429754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.723811 (E_RNA) where: Base-Base interactions energy: -254.587 where: short stacking energy: -112.914 Base-Backbone interact. energy: -0.088 local terms energy: -128.048543 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -552.375963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.375963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835126 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.564 local terms energy: -183.942546 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -54.372 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -536.351687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.351687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.826206 (E_RNA) where: Base-Base interactions energy: -360.423 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.729 local terms energy: -180.675015 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -541.222380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.764242 (E_RNA) where: Base-Base interactions energy: -367.058 where: short stacking energy: -174.507 Base-Backbone interact. energy: -1.054 local terms energy: -173.651963 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -510.988073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.988073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427854 (E_RNA) where: Base-Base interactions energy: -357.634 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.559 local terms energy: -163.235536 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -512.394190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.394190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.576498 (E_RNA) where: Base-Base interactions energy: -349.796 where: short stacking energy: -153.896 Base-Backbone interact. energy: -1.226 local terms energy: -161.554642 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -493.427905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730100 (E_RNA) where: Base-Base interactions energy: -333.973 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.531 local terms energy: -159.225976 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -465.341671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.341671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.469871 (E_RNA) where: Base-Base interactions energy: -329.263 where: short stacking energy: -142.719 Base-Backbone interact. energy: 0.591 local terms energy: -141.797646 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -419.091402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.091402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.538733 (E_RNA) where: Base-Base interactions energy: -281.452 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.314 local terms energy: -137.773492 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -406.641056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.641056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.835284 (E_RNA) where: Base-Base interactions energy: -283.782 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.553 local terms energy: -124.500293 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -406.884750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.884750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.448173 (E_RNA) where: Base-Base interactions energy: -257.616 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.202 local terms energy: -149.630757 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -567.013041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.013041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354291 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.646 local terms energy: -181.908510 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -553.837068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334089 (E_RNA) where: Base-Base interactions energy: -381.448 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.757 local terms energy: -172.129661 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -530.635958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.635958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.122627 (E_RNA) where: Base-Base interactions energy: -360.482 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.424 local terms energy: -177.216826 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 7.487 (S_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: 387 Temperature: 1.050000 Total energy: -513.331668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.331668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.577364 (E_RNA) where: Base-Base interactions energy: -329.904 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.087 local terms energy: -183.586565 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -526.125588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.125588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.420586 (E_RNA) where: Base-Base interactions energy: -371.210 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.056 local terms energy: -167.154071 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 12.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -490.050068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.050068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.196662 (E_RNA) where: Base-Base interactions energy: -324.644 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.161 local terms energy: -165.391550 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -448.531101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.531101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.548154 (E_RNA) where: Base-Base interactions energy: -309.506 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.347 local terms energy: -146.694860 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -413.498026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.498026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.182990 (E_RNA) where: Base-Base interactions energy: -270.449 where: short stacking energy: -119.679 Base-Backbone interact. energy: 0.930 local terms energy: -147.664604 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -423.862306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.862306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.036504 (E_RNA) where: Base-Base interactions energy: -282.870 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.340 local terms energy: -141.826798 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -390.196087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.196087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.460988 (E_RNA) where: Base-Base interactions energy: -268.891 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.776 local terms energy: -120.794873 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -554.312143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.312143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735384 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.755 local terms energy: -183.384398 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -546.566419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.566419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816214 (E_RNA) where: Base-Base interactions energy: -362.165 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.257 local terms energy: -184.394467 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -523.090219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.090219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.187984 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -159.015 Base-Backbone interact. energy: 0.779 local terms energy: -167.585202 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -511.352150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.352150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.495568 (E_RNA) where: Base-Base interactions energy: -337.971 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.161 local terms energy: -174.363409 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -498.547977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.547977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.343546 (E_RNA) where: Base-Base interactions energy: -341.501 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.713 local terms energy: -167.129406 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 10.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -460.075866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.075866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725085 (E_RNA) where: Base-Base interactions energy: -306.851 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.561 local terms energy: -153.312786 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -430.433710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.433710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.853621 (E_RNA) where: Base-Base interactions energy: -303.928 where: short stacking energy: -132.114 Base-Backbone interact. energy: -0.536 local terms energy: -131.389231 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -434.540446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.540446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.177671 (E_RNA) where: Base-Base interactions energy: -303.500 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.438 local terms energy: -135.239392 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -433.983364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.983364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.303036 (E_RNA) where: Base-Base interactions energy: -295.253 where: short stacking energy: -133.289 Base-Backbone interact. energy: 0.408 local terms energy: -139.457553 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -379.069877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.069877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.520509 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.195 local terms energy: -126.008240 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -546.276096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.276096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.315275 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.828 local terms energy: -168.409628 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -544.342126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.342126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651755 (E_RNA) where: Base-Base interactions energy: -365.074 where: short stacking energy: -167.666 Base-Backbone interact. energy: -1.052 local terms energy: -178.526086 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -535.356661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.356661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.121713 (E_RNA) where: Base-Base interactions energy: -366.546 where: short stacking energy: -166.576 Base-Backbone interact. energy: 0.028 local terms energy: -173.604062 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 4.765 (S_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: 389 Temperature: 1.050000 Total energy: -530.674347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.674347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346011 (E_RNA) where: Base-Base interactions energy: -360.116 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.268 local terms energy: -170.961322 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -495.935504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.935504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.106400 (E_RNA) where: Base-Base interactions energy: -337.145 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.379 local terms energy: -166.582101 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -447.972690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.972690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.496347 (E_RNA) where: Base-Base interactions energy: -313.793 where: short stacking energy: -130.124 Base-Backbone interact. energy: -0.420 local terms energy: -138.284214 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -450.472040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.472040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.237176 (E_RNA) where: Base-Base interactions energy: -305.959 where: short stacking energy: -139.458 Base-Backbone interact. energy: -0.405 local terms energy: -148.872972 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -428.277749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.277749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.708135 (E_RNA) where: Base-Base interactions energy: -288.302 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.821 local terms energy: -139.585623 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -422.182969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.182969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.467684 (E_RNA) where: Base-Base interactions energy: -292.342 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.251 local terms energy: -135.875391 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -393.132251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.841703 (E_RNA) where: Base-Base interactions energy: -273.845 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.013 local terms energy: -120.983770 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -569.588461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953749 (E_RNA) where: Base-Base interactions energy: -390.826 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.648 local terms energy: -178.478940 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -550.011537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.011537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476356 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.226 local terms energy: -181.887599 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -539.231320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.231320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.160534 (E_RNA) where: Base-Base interactions energy: -371.901 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.300 local terms energy: -171.960033 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 4.929 (S_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: 390 Temperature: 1.050000 Total energy: -523.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.392174 (E_RNA) where: Base-Base interactions energy: -355.705 where: short stacking energy: -159.078 Base-Backbone interact. energy: -1.027 local terms energy: -167.660754 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -505.704726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.704726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.119064 (E_RNA) where: Base-Base interactions energy: -346.870 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.184 local terms energy: -167.065392 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -450.709306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.709306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.815119 (E_RNA) where: Base-Base interactions energy: -307.087 where: short stacking energy: -157.411 Base-Backbone interact. energy: -1.144 local terms energy: -149.584411 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -465.707939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.707939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.183538 (E_RNA) where: Base-Base interactions energy: -316.578 where: short stacking energy: -145.378 Base-Backbone interact. energy: -1.150 local terms energy: -148.455757 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -10.602 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -446.935116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.935116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.877590 (E_RNA) where: Base-Base interactions energy: -289.225 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.326 local terms energy: -159.326269 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 1.942 (S_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: 390 Temperature: 1.300000 Total energy: -389.547355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.547355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.984175 (E_RNA) where: Base-Base interactions energy: -268.915 where: short stacking energy: -120.065 Base-Backbone interact. energy: -0.373 local terms energy: -124.696861 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -381.831038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.831038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.165701 (E_RNA) where: Base-Base interactions energy: -253.165 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.382 local terms energy: -130.618929 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -554.300295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.300295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032620 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.025 local terms energy: -175.948318 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -533.866481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.866481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561837 (E_RNA) where: Base-Base interactions energy: -357.570 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.974 local terms energy: -179.018414 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -526.627635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.627635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.811874 (E_RNA) where: Base-Base interactions energy: -357.734 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.596 local terms energy: -171.481477 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -512.985378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.985378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.371928 (E_RNA) where: Base-Base interactions energy: -347.526 where: short stacking energy: -165.047 Base-Backbone interact. energy: -1.268 local terms energy: -169.578557 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -500.165615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.165615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.512722 (E_RNA) where: Base-Base interactions energy: -329.268 where: short stacking energy: -139.891 Base-Backbone interact. energy: -0.204 local terms energy: -171.040760 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -435.217604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.217604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.523688 (E_RNA) where: Base-Base interactions energy: -286.251 where: short stacking energy: -120.186 Base-Backbone interact. energy: -0.033 local terms energy: -150.239501 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -425.883978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.883978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.201490 (E_RNA) where: Base-Base interactions energy: -302.270 where: short stacking energy: -143.260 Base-Backbone interact. energy: 2.114 local terms energy: -132.045823 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -445.000393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.000393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.735001 (E_RNA) where: Base-Base interactions energy: -298.917 where: short stacking energy: -137.063 Base-Backbone interact. energy: -0.191 local terms energy: -147.626745 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -393.822320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.822320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.315840 (E_RNA) where: Base-Base interactions energy: -262.308 where: short stacking energy: -117.620 Base-Backbone interact. energy: -1.316 local terms energy: -133.692039 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -360.910340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.910340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.657894 (E_RNA) where: Base-Base interactions energy: -224.170 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.616 local terms energy: -136.871740 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -546.193431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.193431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802188 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.694 local terms energy: -173.981752 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -536.559276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.559276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.362788 (E_RNA) where: Base-Base interactions energy: -363.202 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.045 local terms energy: -178.115452 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -543.166193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.166193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.743877 (E_RNA) where: Base-Base interactions energy: -364.442 where: short stacking energy: -171.706 Base-Backbone interact. energy: 0.895 local terms energy: -184.196611 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 4.578 (S_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: 392 Temperature: 1.050000 Total energy: -519.497850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.497850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.517289 (E_RNA) where: Base-Base interactions energy: -353.320 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.346 local terms energy: -169.850759 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -471.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.649017 (E_RNA) where: Base-Base interactions energy: -300.826 where: short stacking energy: -128.019 Base-Backbone interact. energy: -1.054 local terms energy: -169.768103 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -473.013676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.013676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.773301 (E_RNA) where: Base-Base interactions energy: -333.969 where: short stacking energy: -140.343 Base-Backbone interact. energy: 4.845 local terms energy: -144.648564 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -448.703221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.703221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.036966 (E_RNA) where: Base-Base interactions energy: -303.334 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.466 local terms energy: -148.236941 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -390.003321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.003321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.924955 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.044 local terms energy: -138.349891 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -379.092950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.092950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.902388 (E_RNA) where: Base-Base interactions energy: -243.370 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.108 local terms energy: -136.424064 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -414.253797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.253797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.767011 (E_RNA) where: Base-Base interactions energy: -275.717 where: short stacking energy: -120.632 Base-Backbone interact. energy: -1.042 local terms energy: -138.008502 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -545.387276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.387276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.695623 (E_RNA) where: Base-Base interactions energy: -368.469 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.575 local terms energy: -176.652127 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -548.962740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.962740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.713562 (E_RNA) where: Base-Base interactions energy: -362.796 where: short stacking energy: -158.755 Base-Backbone interact. energy: -1.131 local terms energy: -188.786871 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 3.751 (S_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: 393 Temperature: 1.000000 Total energy: -524.013764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.013764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.737785 (E_RNA) where: Base-Base interactions energy: -355.824 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.027 local terms energy: -179.886876 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -55.657 Dist. restrs. and SS energy: 11.724 (S_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: 393 Temperature: 1.050000 Total energy: -523.303478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.303478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880970 (E_RNA) where: Base-Base interactions energy: -349.872 where: short stacking energy: -170.646 Base-Backbone interact. energy: 0.017 local terms energy: -178.026039 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -57.346 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -481.101972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.101972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.326972 (E_RNA) where: Base-Base interactions energy: -315.117 where: short stacking energy: -153.617 Base-Backbone interact. energy: 0.164 local terms energy: -166.373351 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -490.768541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.768541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.553399 (E_RNA) where: Base-Base interactions energy: -325.696 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.760 local terms energy: -165.098074 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -417.722324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.722324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.119637 (E_RNA) where: Base-Base interactions energy: -283.095 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.066 local terms energy: -135.958191 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -418.101283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.101283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.653659 (E_RNA) where: Base-Base interactions energy: -281.624 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.149 local terms energy: -136.881082 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -403.012187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.012187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.632271 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -131.569 Base-Backbone interact. energy: 1.520 local terms energy: -149.559378 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -385.707945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.707945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.900395 (E_RNA) where: Base-Base interactions energy: -255.263 where: short stacking energy: -112.987 Base-Backbone interact. energy: 0.951 local terms energy: -131.588486 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -559.939183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.939183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.364636 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.425 local terms energy: -172.829914 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -535.082415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.973082 (E_RNA) where: Base-Base interactions energy: -358.119 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.363 local terms energy: -178.490785 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 1.891 (S_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: 394 Temperature: 1.000000 Total energy: -525.761647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.761647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.463318 (E_RNA) where: Base-Base interactions energy: -347.520 where: short stacking energy: -154.581 Base-Backbone interact. energy: -1.014 local terms energy: -182.929117 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 5.702 (S_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: 394 Temperature: 1.050000 Total energy: -516.156700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.156700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.584050 (E_RNA) where: Base-Base interactions energy: -362.667 where: short stacking energy: -154.193 Base-Backbone interact. energy: 0.559 local terms energy: -162.475887 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -493.712754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.712754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.790925 (E_RNA) where: Base-Base interactions energy: -332.441 where: short stacking energy: -146.669 Base-Backbone interact. energy: -0.858 local terms energy: -162.491794 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -473.447397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.447397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.521559 (E_RNA) where: Base-Base interactions energy: -322.670 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.487 local terms energy: -150.364848 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -426.000635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.000635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.215812 (E_RNA) where: Base-Base interactions energy: -277.093 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.117 local terms energy: -149.005922 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -400.371224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.371224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.001917 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -106.357 Base-Backbone interact. energy: -0.062 local terms energy: -136.922673 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -407.382064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.382064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.530481 (E_RNA) where: Base-Base interactions energy: -268.992 where: short stacking energy: -115.259 Base-Backbone interact. energy: -0.244 local terms energy: -139.294209 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -386.073026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.073026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.142163 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.814 local terms energy: -132.807936 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -565.167292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678816 (E_RNA) where: Base-Base interactions energy: -389.408 where: short stacking energy: -181.793 Base-Backbone interact. energy: -0.346 local terms energy: -179.924450 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -551.388053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.388053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.550874 (E_RNA) where: Base-Base interactions energy: -363.353 where: short stacking energy: -178.210 Base-Backbone interact. energy: -0.008 local terms energy: -188.189556 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -56.060 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -528.550591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.550591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.503505 (E_RNA) where: Base-Base interactions energy: -358.412 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.258 local terms energy: -174.834443 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -528.702862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.702862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.282738 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.380 local terms energy: -176.108901 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -502.415854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.415854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.854771 (E_RNA) where: Base-Base interactions energy: -333.713 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.482 local terms energy: -170.659824 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 2.439 (S_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: 395 Temperature: 1.150000 Total energy: -444.093367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.093367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.645188 (E_RNA) where: Base-Base interactions energy: -299.424 where: short stacking energy: -123.944 Base-Backbone interact. energy: 0.097 local terms energy: -146.317752 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -435.298399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.298399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.084426 (E_RNA) where: Base-Base interactions energy: -280.811 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.384 local terms energy: -154.889080 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -397.957923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.957923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.487904 (E_RNA) where: Base-Base interactions energy: -262.220 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.776 local terms energy: -140.492141 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -401.489659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.489659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.117912 (E_RNA) where: Base-Base interactions energy: -276.262 where: short stacking energy: -123.908 Base-Backbone interact. energy: 2.084 local terms energy: -129.940200 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -410.603151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.603151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.600583 (E_RNA) where: Base-Base interactions energy: -280.361 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.285 local terms energy: -133.954489 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -558.322059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.322059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002700 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.186 local terms energy: -185.179794 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -540.665951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.665951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867587 (E_RNA) where: Base-Base interactions energy: -368.194 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.122 local terms energy: -173.551033 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -521.427594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.427594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.392930 (E_RNA) where: Base-Base interactions energy: -355.479 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.580 local terms energy: -175.334098 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 9.965 (S_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: 396 Temperature: 1.050000 Total energy: -523.285541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.285541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.979329 (E_RNA) where: Base-Base interactions energy: -352.910 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.412 local terms energy: -173.657418 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -509.016173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.016173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.322857 (E_RNA) where: Base-Base interactions energy: -352.033 where: short stacking energy: -168.157 Base-Backbone interact. energy: 0.610 local terms energy: -161.900592 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -440.326655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.326655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.367907 (E_RNA) where: Base-Base interactions energy: -294.210 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.075 local terms energy: -146.083092 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -468.024388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.024388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.784601 (E_RNA) where: Base-Base interactions energy: -299.663 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.397 local terms energy: -169.724916 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 1.760 (S_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: 396 Temperature: 1.250000 Total energy: -402.550309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.550309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.182126 (E_RNA) where: Base-Base interactions energy: -258.805 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.172 local terms energy: -149.205488 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -421.129084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.129084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.137179 (E_RNA) where: Base-Base interactions energy: -290.738 where: short stacking energy: -134.990 Base-Backbone interact. energy: -0.617 local terms energy: -133.781524 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -397.688031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.688031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.071575 (E_RNA) where: Base-Base interactions energy: -262.566 where: short stacking energy: -121.648 Base-Backbone interact. energy: -0.097 local terms energy: -135.408515 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -554.342303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.179069 (E_RNA) where: Base-Base interactions energy: -377.563 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.025 local terms energy: -180.591395 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -55.829 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -537.684335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.684335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.807784 (E_RNA) where: Base-Base interactions energy: -368.398 where: short stacking energy: -162.735 Base-Backbone interact. energy: -1.690 local terms energy: -167.720140 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -531.303148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.303148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.626554 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -175.541 Base-Backbone interact. energy: -0.105 local terms energy: -183.327418 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -53.959 Dist. restrs. and SS energy: 10.323 (S_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: 397 Temperature: 1.050000 Total energy: -518.031698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.031698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897630 (E_RNA) where: Base-Base interactions energy: -357.009 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.763 local terms energy: -166.125788 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -55.054 Dist. restrs. and SS energy: 5.866 (S_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: 397 Temperature: 1.100000 Total energy: -515.404767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.404767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.449707 (E_RNA) where: Base-Base interactions energy: -360.589 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.744 local terms energy: -156.116356 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -489.288162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.288162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.895753 (E_RNA) where: Base-Base interactions energy: -322.874 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.136 local terms energy: -166.885865 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -438.449837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.449837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.567450 (E_RNA) where: Base-Base interactions energy: -295.472 where: short stacking energy: -128.693 Base-Backbone interact. energy: -0.310 local terms energy: -143.785288 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -427.650404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.650404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.911804 (E_RNA) where: Base-Base interactions energy: -287.433 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.221 local terms energy: -141.258278 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -408.555862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.555862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.767145 (E_RNA) where: Base-Base interactions energy: -262.516 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.240 local terms energy: -149.011377 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -423.629897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.629897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.143421 (E_RNA) where: Base-Base interactions energy: -290.930 where: short stacking energy: -127.754 Base-Backbone interact. energy: 2.442 local terms energy: -135.655479 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -568.345745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.345745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520386 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -182.841 Base-Backbone interact. energy: -1.244 local terms energy: -180.052296 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -545.124244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.296723 (E_RNA) where: Base-Base interactions energy: -367.963 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.742 local terms energy: -177.591466 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -57.176 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -517.591172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.591172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.779582 (E_RNA) where: Base-Base interactions energy: -359.867 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.983 local terms energy: -165.929807 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -512.322078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.322078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.556563 (E_RNA) where: Base-Base interactions energy: -350.250 where: short stacking energy: -154.600 Base-Backbone interact. energy: -1.995 local terms energy: -169.311975 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 9.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -489.138227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.138227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.632718 (E_RNA) where: Base-Base interactions energy: -333.242 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.232 local terms energy: -158.158132 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 2.494 (S_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: 398 Temperature: 1.150000 Total energy: -479.604022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.604022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.365342 (E_RNA) where: Base-Base interactions energy: -325.418 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.103 local terms energy: -155.843686 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -418.946953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.946953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.381834 (E_RNA) where: Base-Base interactions energy: -268.545 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.540 local terms energy: -151.297121 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 1.435 (S_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: 398 Temperature: 1.250000 Total energy: -432.406571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.406571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.686332 (E_RNA) where: Base-Base interactions energy: -297.591 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.053 local terms energy: -136.042279 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -429.911204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.911204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.950961 (E_RNA) where: Base-Base interactions energy: -290.724 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.077 local terms energy: -140.149753 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -399.704191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.704191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.986823 (E_RNA) where: Base-Base interactions energy: -273.678 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.191 local terms energy: -130.118101 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -552.991054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.991054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673689 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.981 local terms energy: -168.480245 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -545.474202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.474202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.274657 (E_RNA) where: Base-Base interactions energy: -371.175 where: short stacking energy: -173.767 Base-Backbone interact. energy: 0.527 local terms energy: -175.626552 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -519.838235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.838235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.178169 (E_RNA) where: Base-Base interactions energy: -364.075 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.065 local terms energy: -169.037970 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 13.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -513.434093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.434093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.346336 (E_RNA) where: Base-Base interactions energy: -342.983 where: short stacking energy: -160.188 Base-Backbone interact. energy: 0.121 local terms energy: -176.484339 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 5.912 (S_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: 399 Temperature: 1.100000 Total energy: -491.421019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.421019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.534747 (E_RNA) where: Base-Base interactions energy: -325.036 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.291 local terms energy: -172.208171 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -460.767155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.767155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.313361 (E_RNA) where: Base-Base interactions energy: -314.796 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.040 local terms energy: -147.477546 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 1.546 (S_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: 399 Temperature: 1.200000 Total energy: -435.111377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.111377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.353340 (E_RNA) where: Base-Base interactions energy: -289.123 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.722 local terms energy: -146.508414 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -425.344954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.344954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.013553 (E_RNA) where: Base-Base interactions energy: -294.082 where: short stacking energy: -121.360 Base-Backbone interact. energy: 1.690 local terms energy: -133.622084 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -417.427071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.427071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.598983 (E_RNA) where: Base-Base interactions energy: -287.098 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.234 local terms energy: -134.267799 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -412.516652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.516652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.552455 (E_RNA) where: Base-Base interactions energy: -277.836 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.884 local terms energy: -142.832080 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -548.735702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.735702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138766 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.099 local terms energy: -178.170267 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -531.788287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.213146 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.692 local terms energy: -174.644875 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -518.904565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.904565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.062662 (E_RNA) where: Base-Base interactions energy: -356.545 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.243 local terms energy: -169.274550 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -519.727634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.727634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046447 (E_RNA) where: Base-Base interactions energy: -349.665 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.144 local terms energy: -178.237002 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -55.009 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -520.352808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.223099 (E_RNA) where: Base-Base interactions energy: -351.058 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.046 local terms energy: -175.119654 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -453.788190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.788190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.163095 (E_RNA) where: Base-Base interactions energy: -301.596 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.143 local terms energy: -153.423982 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -416.226396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.226396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.296347 (E_RNA) where: Base-Base interactions energy: -273.867 where: short stacking energy: -125.949 Base-Backbone interact. energy: -0.112 local terms energy: -142.317691 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -413.410555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.410555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.073812 (E_RNA) where: Base-Base interactions energy: -272.322 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.918 local terms energy: -140.833381 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -402.341126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.341126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.946344 (E_RNA) where: Base-Base interactions energy: -271.915 where: short stacking energy: -114.678 Base-Backbone interact. energy: -0.321 local terms energy: -130.710346 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -377.862538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.862538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.907862 (E_RNA) where: Base-Base interactions energy: -264.279 where: short stacking energy: -115.570 Base-Backbone interact. energy: 0.152 local terms energy: -120.780448 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -555.906862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860706 (E_RNA) where: Base-Base interactions energy: -367.250 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.318 local terms energy: -189.292847 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -525.559268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.559268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.334094 (E_RNA) where: Base-Base interactions energy: -372.875 where: short stacking energy: -143.737 Base-Backbone interact. energy: -1.339 local terms energy: -156.119847 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -513.264665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.264665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.639572 (E_RNA) where: Base-Base interactions energy: -348.593 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.516 local terms energy: -167.530377 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -512.339914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.339914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652237 (E_RNA) where: Base-Base interactions energy: -356.533 where: short stacking energy: -163.242 Base-Backbone interact. energy: 0.917 local terms energy: -164.036399 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -488.350869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.350869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.333586 (E_RNA) where: Base-Base interactions energy: -330.810 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.638 local terms energy: -162.885313 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -413.190855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.190855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.526491 (E_RNA) where: Base-Base interactions energy: -273.352 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.258 local terms energy: -139.916174 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -421.150377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.150377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.502903 (E_RNA) where: Base-Base interactions energy: -288.682 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.749 local terms energy: -132.071715 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -421.852423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.852423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.648517 (E_RNA) where: Base-Base interactions energy: -281.472 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.294 local terms energy: -140.882203 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -409.891097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.891097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.173736 (E_RNA) where: Base-Base interactions energy: -274.085 where: short stacking energy: -128.884 Base-Backbone interact. energy: 1.223 local terms energy: -137.311534 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -407.961520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.961520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.922680 (E_RNA) where: Base-Base interactions energy: -289.648 where: short stacking energy: -136.481 Base-Backbone interact. energy: 1.555 local terms energy: -127.830247 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -530.702070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.671670 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.827 local terms energy: -170.073219 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -535.263578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.263578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.126312 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.424 local terms energy: -159.478016 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -521.011645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.011645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.748689 (E_RNA) where: Base-Base interactions energy: -351.049 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.240 local terms energy: -173.460129 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -527.798745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.798745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.616982 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -164.563 Base-Backbone interact. energy: -3.273 local terms energy: -171.210626 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 7.818 (S_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: 402 Temperature: 1.100000 Total energy: -510.268217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.268217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.805318 (E_RNA) where: Base-Base interactions energy: -339.975 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.047 local terms energy: -173.783769 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -421.957517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.957517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.626159 (E_RNA) where: Base-Base interactions energy: -279.540 where: short stacking energy: -131.626 Base-Backbone interact. energy: 0.859 local terms energy: -143.945489 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -414.040209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.040209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.528195 (E_RNA) where: Base-Base interactions energy: -282.019 where: short stacking energy: -118.371 Base-Backbone interact. energy: -1.703 local terms energy: -130.806183 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -428.182390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.182390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.440668 (E_RNA) where: Base-Base interactions energy: -288.268 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.141 local terms energy: -140.031434 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -399.714640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.714640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.712221 (E_RNA) where: Base-Base interactions energy: -279.105 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.157 local terms energy: -121.450179 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -401.677296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.528594 (E_RNA) where: Base-Base interactions energy: -280.355 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.126 local terms energy: -133.048402 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 11.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -542.536283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.536283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.510756 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.876 local terms energy: -172.031565 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -554.952115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392890 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -177.568 Base-Backbone interact. energy: -0.019 local terms energy: -175.083607 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -522.352205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.352205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.811094 (E_RNA) where: Base-Base interactions energy: -353.640 where: short stacking energy: -161.148 Base-Backbone interact. energy: 1.675 local terms energy: -170.845796 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -519.735027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.735027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.169058 (E_RNA) where: Base-Base interactions energy: -359.073 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.942 local terms energy: -164.154240 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -503.017771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.017771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.926843 (E_RNA) where: Base-Base interactions energy: -344.669 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.281 local terms energy: -165.977112 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -425.135068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.135068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.867712 (E_RNA) where: Base-Base interactions energy: -267.868 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.512 local terms energy: -157.487825 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -445.686112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.686112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.897507 (E_RNA) where: Base-Base interactions energy: -306.274 where: short stacking energy: -151.524 Base-Backbone interact. energy: 0.041 local terms energy: -139.664226 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -394.200675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.283006 (E_RNA) where: Base-Base interactions energy: -256.408 where: short stacking energy: -113.328 Base-Backbone interact. energy: 1.606 local terms energy: -139.480660 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -411.678944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.678944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.238275 (E_RNA) where: Base-Base interactions energy: -268.689 where: short stacking energy: -118.603 Base-Backbone interact. energy: -1.237 local terms energy: -142.312619 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -427.747031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.747031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.249449 (E_RNA) where: Base-Base interactions energy: -310.096 where: short stacking energy: -137.395 Base-Backbone interact. energy: -0.077 local terms energy: -127.076786 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -556.060588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.060588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566735 (E_RNA) where: Base-Base interactions energy: -382.214 where: short stacking energy: -184.368 Base-Backbone interact. energy: -0.054 local terms energy: -177.299266 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -531.415606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.415606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844376 (E_RNA) where: Base-Base interactions energy: -368.187 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.115 local terms energy: -166.542475 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -535.397746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.397746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.819390 (E_RNA) where: Base-Base interactions energy: -356.591 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.461 local terms energy: -178.767943 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -53.794 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -529.167114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.167114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.860931 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.180 local terms energy: -171.755399 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 3.694 (S_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: 404 Temperature: 1.100000 Total energy: -511.981324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.981324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.252513 (E_RNA) where: Base-Base interactions energy: -348.929 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.155 local terms energy: -171.167769 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -414.148621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.148621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.909379 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.621 local terms energy: -149.405366 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -434.090836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.090836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.313111 (E_RNA) where: Base-Base interactions energy: -284.387 where: short stacking energy: -132.453 Base-Backbone interact. energy: 1.294 local terms energy: -151.220814 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -390.347734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.347734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.651708 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.148 local terms energy: -146.877437 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -433.182258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.182258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.230672 (E_RNA) where: Base-Base interactions energy: -301.234 where: short stacking energy: -134.969 Base-Backbone interact. energy: -1.266 local terms energy: -138.730958 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -382.198364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.198364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.666241 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -113.993 Base-Backbone interact. energy: -0.540 local terms energy: -128.865896 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -551.755348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.755348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094465 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -177.406 Base-Backbone interact. energy: -1.441 local terms energy: -181.582434 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -545.194555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.194555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.656879 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.263 local terms energy: -172.630617 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -529.307339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.307339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561593 (E_RNA) where: Base-Base interactions energy: -360.619 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.130 local terms energy: -168.812454 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -510.813852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.813852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.748331 (E_RNA) where: Base-Base interactions energy: -348.369 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.465 local terms energy: -167.914691 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -504.838900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.611427 (E_RNA) where: Base-Base interactions energy: -361.004 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.326 local terms energy: -150.281994 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -443.862153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.862153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.986349 (E_RNA) where: Base-Base interactions energy: -307.706 where: short stacking energy: -122.827 Base-Backbone interact. energy: -0.955 local terms energy: -138.325340 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -433.215047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.215047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.618434 (E_RNA) where: Base-Base interactions energy: -302.140 where: short stacking energy: -139.158 Base-Backbone interact. energy: -1.804 local terms energy: -129.674237 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -412.562977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.562977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.829292 (E_RNA) where: Base-Base interactions energy: -284.518 where: short stacking energy: -113.762 Base-Backbone interact. energy: -0.317 local terms energy: -136.994224 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -394.970040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.970040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.761379 (E_RNA) where: Base-Base interactions energy: -253.641 where: short stacking energy: -110.507 Base-Backbone interact. energy: 0.149 local terms energy: -142.269194 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -389.961663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.961663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.744749 (E_RNA) where: Base-Base interactions energy: -263.282 where: short stacking energy: -127.258 Base-Backbone interact. energy: -0.084 local terms energy: -127.379120 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -558.678939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.678939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.534316 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -176.552 Base-Backbone interact. energy: -0.443 local terms energy: -182.294235 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -552.539745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.684946 (E_RNA) where: Base-Base interactions energy: -366.962 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.353 local terms energy: -186.370299 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -56.605 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -537.080775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.080775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579461 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.130 local terms energy: -180.368984 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -502.567485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.567485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.262580 (E_RNA) where: Base-Base interactions energy: -343.169 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.005 local terms energy: -168.088033 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -482.124797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.124797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.110129 (E_RNA) where: Base-Base interactions energy: -333.166 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.301 local terms energy: -149.643243 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -468.576016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.576016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.764033 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.028 local terms energy: -150.455761 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -480.852592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.852592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.241848 (E_RNA) where: Base-Base interactions energy: -327.454 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.086 local terms energy: -163.702100 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 10.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -430.009857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.009857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.159513 (E_RNA) where: Base-Base interactions energy: -285.450 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.663 local terms energy: -144.047056 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -390.767972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.767972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.223389 (E_RNA) where: Base-Base interactions energy: -266.732 where: short stacking energy: -126.089 Base-Backbone interact. energy: -0.338 local terms energy: -126.153123 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -389.042980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.042980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.315273 (E_RNA) where: Base-Base interactions energy: -275.401 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.697 local terms energy: -116.217362 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -563.199999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.159919 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -166.478 Base-Backbone interact. energy: 0.562 local terms energy: -199.865431 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -540.403355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.112107 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.014 local terms energy: -178.990098 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -524.341975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.341975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.725846 (E_RNA) where: Base-Base interactions energy: -345.824 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.352 local terms energy: -178.550002 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -501.786689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.323482 (E_RNA) where: Base-Base interactions energy: -346.748 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.293 local terms energy: -165.282110 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -507.662697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.662697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.831364 (E_RNA) where: Base-Base interactions energy: -345.432 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.200 local terms energy: -162.199669 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -485.982587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.439528 (E_RNA) where: Base-Base interactions energy: -336.560 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.137 local terms energy: -158.743225 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 9.457 (S_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: -461.572481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.572481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.622145 (E_RNA) where: Base-Base interactions energy: -315.072 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.406 local terms energy: -156.144111 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -406.771775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.771775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.389999 (E_RNA) where: Base-Base interactions energy: -272.176 where: short stacking energy: -118.310 Base-Backbone interact. energy: -0.460 local terms energy: -141.754362 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -394.306185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.306185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.175384 (E_RNA) where: Base-Base interactions energy: -266.303 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.953 local terms energy: -127.919518 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -398.869818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.869818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.025810 (E_RNA) where: Base-Base interactions energy: -269.412 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.674 local terms energy: -129.939450 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -558.940217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.940217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.937604 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -177.686 Base-Backbone interact. energy: -0.956 local terms energy: -177.354606 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -532.011731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.011731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.949202 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.483 local terms energy: -170.509881 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 7.937 (S_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: 408 Temperature: 1.000000 Total energy: -535.439030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.427657 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.577 local terms energy: -176.892190 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.989 (S_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: 408 Temperature: 1.050000 Total energy: -500.152905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.152905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.208347 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.226 local terms energy: -151.011735 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -496.641915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.641915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.497940 (E_RNA) where: Base-Base interactions energy: -350.648 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.932 local terms energy: -152.918495 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 7.856 (S_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: 408 Temperature: 1.150000 Total energy: -498.316227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.316227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.925406 (E_RNA) where: Base-Base interactions energy: -342.162 where: short stacking energy: -156.807 Base-Backbone interact. energy: -1.033 local terms energy: -156.730439 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -428.190201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.190201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.619209 (E_RNA) where: Base-Base interactions energy: -295.449 where: short stacking energy: -138.270 Base-Backbone interact. energy: -0.487 local terms energy: -140.683053 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -445.708414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.401165 (E_RNA) where: Base-Base interactions energy: -308.331 where: short stacking energy: -133.798 Base-Backbone interact. energy: -1.134 local terms energy: -144.936613 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -417.835868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.835868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.575982 (E_RNA) where: Base-Base interactions energy: -282.140 where: short stacking energy: -126.235 Base-Backbone interact. energy: 0.541 local terms energy: -136.977167 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -434.071736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.071736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.841964 (E_RNA) where: Base-Base interactions energy: -294.869 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.613 local terms energy: -139.360733 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -555.724416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885008 (E_RNA) where: Base-Base interactions energy: -375.017 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.267 local terms energy: -180.601773 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -56.739 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -539.984156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.829973 (E_RNA) where: Base-Base interactions energy: -362.802 where: short stacking energy: -161.800 Base-Backbone interact. energy: -1.012 local terms energy: -177.015739 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -522.820784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.820784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.529387 (E_RNA) where: Base-Base interactions energy: -359.299 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.374 local terms energy: -170.856714 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -506.432456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.432456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.506698 (E_RNA) where: Base-Base interactions energy: -352.005 where: short stacking energy: -178.919 Base-Backbone interact. energy: -0.410 local terms energy: -164.091707 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -491.499957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.499957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.435440 (E_RNA) where: Base-Base interactions energy: -338.370 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.112 local terms energy: -162.953621 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 9.935 (S_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: 409 Temperature: 1.150000 Total energy: -448.205626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.205626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.457425 (E_RNA) where: Base-Base interactions energy: -306.191 where: short stacking energy: -145.123 Base-Backbone interact. energy: -0.160 local terms energy: -149.106594 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -501.671553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.671553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.547451 (E_RNA) where: Base-Base interactions energy: -350.831 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.010 local terms energy: -151.706566 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -448.827935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.827935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.705811 (E_RNA) where: Base-Base interactions energy: -312.615 where: short stacking energy: -129.086 Base-Backbone interact. energy: -0.061 local terms energy: -147.029687 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 10.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -421.270366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.270366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.747873 (E_RNA) where: Base-Base interactions energy: -283.497 where: short stacking energy: -128.745 Base-Backbone interact. energy: -1.006 local terms energy: -137.244127 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -388.134430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.134430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.632424 (E_RNA) where: Base-Base interactions energy: -266.443 where: short stacking energy: -124.625 Base-Backbone interact. energy: -0.945 local terms energy: -121.244349 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -561.002284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.002284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440948 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -179.333 Base-Backbone interact. energy: -0.001 local terms energy: -184.708814 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -550.898103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.158754 (E_RNA) where: Base-Base interactions energy: -372.760 where: short stacking energy: -182.409 Base-Backbone interact. energy: -0.945 local terms energy: -177.452907 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -522.243959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.243959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.454324 (E_RNA) where: Base-Base interactions energy: -352.139 where: short stacking energy: -162.424 Base-Backbone interact. energy: -1.126 local terms energy: -176.189607 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -488.863802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.863802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.487520 (E_RNA) where: Base-Base interactions energy: -334.098 where: short stacking energy: -146.400 Base-Backbone interact. energy: 1.253 local terms energy: -168.642918 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -493.526268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.526268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.087446 (E_RNA) where: Base-Base interactions energy: -344.148 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.827 local terms energy: -157.112303 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 8.561 (S_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: 410 Temperature: 1.150000 Total energy: -485.006171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.006171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.842475 (E_RNA) where: Base-Base interactions energy: -334.265 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.017 local terms energy: -154.560787 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -456.798947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.798947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.188031 (E_RNA) where: Base-Base interactions energy: -308.681 where: short stacking energy: -129.557 Base-Backbone interact. energy: -0.697 local terms energy: -153.809944 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -465.080970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.080970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.605030 (E_RNA) where: Base-Base interactions energy: -320.592 where: short stacking energy: -146.530 Base-Backbone interact. energy: -1.386 local terms energy: -144.627074 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. 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: -402.852372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.852372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.304325 (E_RNA) where: Base-Base interactions energy: -282.078 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.159 local terms energy: -121.067191 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -388.004079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.004079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.932375 (E_RNA) where: Base-Base interactions energy: -252.687 where: short stacking energy: -101.648 Base-Backbone interact. energy: -0.086 local terms energy: -136.159148 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -560.344831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.344831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.525417 (E_RNA) where: Base-Base interactions energy: -367.040 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.972 local terms energy: -193.514356 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -548.935973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.116648 (E_RNA) where: Base-Base interactions energy: -364.560 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.795 local terms energy: -183.762146 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -54.175 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -512.037664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.037664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.110515 (E_RNA) where: Base-Base interactions energy: -354.827 where: short stacking energy: -163.749 Base-Backbone interact. energy: -1.405 local terms energy: -163.877672 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -498.551763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.159580 (E_RNA) where: Base-Base interactions energy: -345.994 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.413 local terms energy: -157.752659 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -493.461543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.461543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.486668 (E_RNA) where: Base-Base interactions energy: -342.022 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.141 local terms energy: -155.323348 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -480.537478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.537478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622291 (E_RNA) where: Base-Base interactions energy: -335.655 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.452 local terms energy: -153.515822 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -489.486096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.486096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.060143 (E_RNA) where: Base-Base interactions energy: -340.999 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.312 local terms energy: -153.748675 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -464.993380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.993380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.226104 (E_RNA) where: Base-Base interactions energy: -310.219 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.775 local terms energy: -155.232310 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -408.676778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.676778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.338289 (E_RNA) where: Base-Base interactions energy: -270.855 where: short stacking energy: -126.162 Base-Backbone interact. energy: 0.944 local terms energy: -139.427407 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -408.093339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.093339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.150887 (E_RNA) where: Base-Base interactions energy: -267.068 where: short stacking energy: -127.875 Base-Backbone interact. energy: 1.579 local terms energy: -142.662098 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -554.094710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.094710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.311895 (E_RNA) where: Base-Base interactions energy: -375.366 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.343 local terms energy: -178.602723 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -552.293463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.910912 (E_RNA) where: Base-Base interactions energy: -365.925 where: short stacking energy: -171.569 Base-Backbone interact. energy: -1.217 local terms energy: -186.768175 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -522.794406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.794406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.178116 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.470 local terms energy: -163.004448 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -526.087001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.087001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.090342 (E_RNA) where: Base-Base interactions energy: -363.556 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.290 local terms energy: -169.244487 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. 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: -502.031577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.031577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.326181 (E_RNA) where: Base-Base interactions energy: -350.945 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.154 local terms energy: -159.226871 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -466.733209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.733209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.134700 (E_RNA) where: Base-Base interactions energy: -327.582 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.742 local terms energy: -145.810509 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -454.485164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.485164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.151625 (E_RNA) where: Base-Base interactions energy: -302.857 where: short stacking energy: -131.046 Base-Backbone interact. energy: 0.769 local terms energy: -157.063807 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -433.992836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.992836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.735765 (E_RNA) where: Base-Base interactions energy: -309.072 where: short stacking energy: -136.111 Base-Backbone interact. energy: -0.042 local terms energy: -125.622090 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -412.462168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.462168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.657343 (E_RNA) where: Base-Base interactions energy: -265.623 where: short stacking energy: -119.137 Base-Backbone interact. energy: -1.049 local terms energy: -146.985386 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -407.849874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.849874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.338436 (E_RNA) where: Base-Base interactions energy: -269.056 where: short stacking energy: -120.868 Base-Backbone interact. energy: -1.037 local terms energy: -138.245479 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -562.851076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.946627 (E_RNA) where: Base-Base interactions energy: -379.900 where: short stacking energy: -180.699 Base-Backbone interact. energy: -0.833 local terms energy: -182.214364 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -54.056 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -554.719178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.719178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.784654 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.131 local terms energy: -177.688567 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -530.147003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.147003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.994260 (E_RNA) where: Base-Base interactions energy: -359.684 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.450 local terms energy: -175.860035 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -499.361470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.361470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.556371 (E_RNA) where: Base-Base interactions energy: -356.698 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.278 local terms energy: -151.580337 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -525.235213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.925484 (E_RNA) where: Base-Base interactions energy: -360.608 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.147 local terms energy: -173.169841 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -478.991699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.991699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.603875 (E_RNA) where: Base-Base interactions energy: -329.741 where: short stacking energy: -143.900 Base-Backbone interact. energy: -1.461 local terms energy: -152.401764 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -458.154422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.154422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.356194 (E_RNA) where: Base-Base interactions energy: -306.573 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.610 local terms energy: -161.172942 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 10.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -447.849576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.849576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.362332 (E_RNA) where: Base-Base interactions energy: -304.644 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.737 local terms energy: -142.980478 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -404.051175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.051175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.774980 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -120.755 Base-Backbone interact. energy: 0.011 local terms energy: -132.969673 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. 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: -402.476438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.476438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.588157 (E_RNA) where: Base-Base interactions energy: -267.195 where: short stacking energy: -118.895 Base-Backbone interact. energy: -1.253 local terms energy: -134.140590 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -567.344739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797442 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -183.305 Base-Backbone interact. energy: -1.337 local terms energy: -177.306572 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -58.346 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -562.123991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.123991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247692 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -177.545 Base-Backbone interact. energy: -1.023 local terms energy: -183.732468 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -523.626563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.626563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.768770 (E_RNA) where: Base-Base interactions energy: -366.422 where: short stacking energy: -162.526 Base-Backbone interact. energy: 0.778 local terms energy: -167.124898 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -505.372794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.372794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.468124 (E_RNA) where: Base-Base interactions energy: -351.617 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.292 local terms energy: -160.559488 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -506.167565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.167565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.485979 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.134 local terms energy: -151.768125 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 8.318 (S_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: 414 Temperature: 1.150000 Total energy: -455.321025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.750071 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.274 local terms energy: -148.853648 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 5.429 (S_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: 414 Temperature: 1.200000 Total energy: -450.760369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.760369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.852403 (E_RNA) where: Base-Base interactions energy: -299.033 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.845 local terms energy: -150.974865 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -448.845297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.845297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.318291 (E_RNA) where: Base-Base interactions energy: -307.312 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.106 local terms energy: -148.900107 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -413.120617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.120617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.595448 (E_RNA) where: Base-Base interactions energy: -273.426 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.943 local terms energy: -139.225669 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -389.328147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.328147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.078402 (E_RNA) where: Base-Base interactions energy: -259.175 where: short stacking energy: -121.305 Base-Backbone interact. energy: 0.534 local terms energy: -132.437417 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 1.750 (S_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: 415 Temperature: 0.900000 Total energy: -566.233156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636478 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -180.584 Base-Backbone interact. energy: -1.060 local terms energy: -184.560173 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -533.027425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.027425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806425 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.848 local terms energy: -164.444915 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -540.660704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.660704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409265 (E_RNA) where: Base-Base interactions energy: -369.632 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.373 local terms energy: -179.404704 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -499.437120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.437120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.826998 (E_RNA) where: Base-Base interactions energy: -342.668 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.128 local terms energy: -167.030309 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -497.992731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.992731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.640765 (E_RNA) where: Base-Base interactions energy: -345.204 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.731 local terms energy: -158.705764 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -469.563741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.563741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.887747 (E_RNA) where: Base-Base interactions energy: -315.407 where: short stacking energy: -136.275 Base-Backbone interact. energy: -1.014 local terms energy: -153.466131 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -459.924167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.924167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.583685 (E_RNA) where: Base-Base interactions energy: -318.117 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.502 local terms energy: -146.964872 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -449.811919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.811919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.322357 (E_RNA) where: Base-Base interactions energy: -317.485 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.710 local terms energy: -141.127407 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -413.457972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.457972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.431654 (E_RNA) where: Base-Base interactions energy: -287.256 where: short stacking energy: -133.252 Base-Backbone interact. energy: -0.204 local terms energy: -127.971473 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 1.974 (S_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: 415 Temperature: 1.350000 Total energy: -411.051321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.732974 (E_RNA) where: Base-Base interactions energy: -275.642 where: short stacking energy: -129.609 Base-Backbone interact. energy: -0.120 local terms energy: -137.971087 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -567.651442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138034 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -175.691 Base-Backbone interact. energy: -0.923 local terms energy: -179.896223 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -554.229639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.229639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748322 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -173.576 Base-Backbone interact. energy: -1.127 local terms energy: -188.821905 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -534.999361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.999361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900347 (E_RNA) where: Base-Base interactions energy: -371.118 where: short stacking energy: -173.004 Base-Backbone interact. energy: 0.009 local terms energy: -168.790748 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -521.258425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.258425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.270205 (E_RNA) where: Base-Base interactions energy: -369.776 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.586 local terms energy: -156.908043 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. 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: -516.896846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.896846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099593 (E_RNA) where: Base-Base interactions energy: -349.152 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.488 local terms energy: -173.459294 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -454.605147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.605147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.546920 (E_RNA) where: Base-Base interactions energy: -305.627 where: short stacking energy: -132.601 Base-Backbone interact. energy: 0.184 local terms energy: -150.104453 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -464.705996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.705996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.950391 (E_RNA) where: Base-Base interactions energy: -323.973 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.034 local terms energy: -148.944067 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -410.062150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.062150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.003681 (E_RNA) where: Base-Base interactions energy: -286.403 where: short stacking energy: -131.602 Base-Backbone interact. energy: 2.198 local terms energy: -135.798355 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 9.942 (S_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: 416 Temperature: 1.300000 Total energy: -389.257131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.257131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.044806 (E_RNA) where: Base-Base interactions energy: -256.938 where: short stacking energy: -111.292 Base-Backbone interact. energy: -1.541 local terms energy: -131.565643 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -416.434457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.434457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.655240 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.063 local terms energy: -136.410840 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -560.544067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.544067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736028 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -177.336 Base-Backbone interact. energy: -0.894 local terms energy: -177.164258 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -552.287227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.287227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102547 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.146 local terms energy: -177.599259 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 3.815 (S_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: -534.564755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.564755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.786575 (E_RNA) where: Base-Base interactions energy: -363.005 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.224 local terms energy: -171.557048 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -531.225365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.225365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.499114 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.141 local terms energy: -174.889347 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -518.750376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.750376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.268182 (E_RNA) where: Base-Base interactions energy: -363.191 where: short stacking energy: -161.211 Base-Backbone interact. energy: 1.750 local terms energy: -166.826644 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: 9.518 (S_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: 417 Temperature: 1.150000 Total energy: -485.456532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.456532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.146828 (E_RNA) where: Base-Base interactions energy: -341.258 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.165 local terms energy: -152.723821 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 8.690 (S_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: 417 Temperature: 1.200000 Total energy: -447.485149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.485149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.137042 (E_RNA) where: Base-Base interactions energy: -296.551 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.225 local terms energy: -151.361728 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -424.583386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.583386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.576384 (E_RNA) where: Base-Base interactions energy: -288.887 where: short stacking energy: -118.955 Base-Backbone interact. energy: -0.521 local terms energy: -137.168949 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -397.535962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.535962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.241788 (E_RNA) where: Base-Base interactions energy: -272.058 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.093 local terms energy: -126.090803 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -374.572946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.572946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.798072 (E_RNA) where: Base-Base interactions energy: -248.240 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.172 local terms energy: -127.386351 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -565.858790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359485 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -183.480 Base-Backbone interact. energy: -0.395 local terms energy: -183.160328 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -554.782788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.782788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.972807 (E_RNA) where: Base-Base interactions energy: -376.117 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.263 local terms energy: -178.591921 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -533.604174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.759132 (E_RNA) where: Base-Base interactions energy: -364.076 where: short stacking energy: -165.168 Base-Backbone interact. energy: 0.358 local terms energy: -170.040824 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -503.218948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.218948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928071 (E_RNA) where: Base-Base interactions energy: -346.941 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.202 local terms energy: -160.784787 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: 4.709 (S_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: 418 Temperature: 1.100000 Total energy: -505.127353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.127353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.471431 (E_RNA) where: Base-Base interactions energy: -357.979 where: short stacking energy: -166.081 Base-Backbone interact. energy: 2.315 local terms energy: -156.807118 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -500.625640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.625640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.409906 (E_RNA) where: Base-Base interactions energy: -349.276 where: short stacking energy: -147.070 Base-Backbone interact. energy: -1.962 local terms energy: -161.171671 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 11.784 (S_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: 418 Temperature: 1.200000 Total energy: -449.660537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.660537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.930988 (E_RNA) where: Base-Base interactions energy: -297.802 where: short stacking energy: -130.919 Base-Backbone interact. energy: -1.471 local terms energy: -150.657702 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -474.080781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.080781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.266333 (E_RNA) where: Base-Base interactions energy: -311.193 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.018 local terms energy: -163.055038 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -399.232685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.232685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.813092 (E_RNA) where: Base-Base interactions energy: -259.550 where: short stacking energy: -115.751 Base-Backbone interact. energy: -2.125 local terms energy: -138.137394 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -377.580493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.580493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.752092 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -110.619 Base-Backbone interact. energy: -1.635 local terms energy: -116.024697 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -541.227153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.574243 (E_RNA) where: Base-Base interactions energy: -365.922 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.962 local terms energy: -182.690266 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -547.224777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.224777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127589 (E_RNA) where: Base-Base interactions energy: -365.553 where: short stacking energy: -175.407 Base-Backbone interact. energy: -0.461 local terms energy: -182.113450 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -536.444643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.444643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667942 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.968 local terms energy: -171.396378 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -500.345048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.345048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.418723 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.051 local terms energy: -169.931631 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -502.118784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.118784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.436423 (E_RNA) where: Base-Base interactions energy: -340.687 where: short stacking energy: -155.210 Base-Backbone interact. energy: 0.673 local terms energy: -171.422361 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 9.318 (S_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: 419 Temperature: 1.150000 Total energy: -487.633891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.633891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.122473 (E_RNA) where: Base-Base interactions energy: -329.427 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.449 local terms energy: -171.246228 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -57.052 Dist. restrs. and SS energy: 13.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -446.986912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.986912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.233696 (E_RNA) where: Base-Base interactions energy: -306.193 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.511 local terms energy: -141.530640 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -418.906907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.906907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.850470 (E_RNA) where: Base-Base interactions energy: -285.633 where: short stacking energy: -121.796 Base-Backbone interact. energy: 0.091 local terms energy: -134.308747 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -390.614301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.614301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.603921 (E_RNA) where: Base-Base interactions energy: -259.108 where: short stacking energy: -116.752 Base-Backbone interact. energy: 1.535 local terms energy: -135.031211 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -368.548834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.548834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.638311 (E_RNA) where: Base-Base interactions energy: -249.308 where: short stacking energy: -101.133 Base-Backbone interact. energy: -0.538 local terms energy: -118.791984 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -565.748246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.012204 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -181.066 Base-Backbone interact. energy: -0.125 local terms energy: -180.341341 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -554.137351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.137351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.844493 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.962 local terms energy: -174.612167 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -541.919461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.919461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513345 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.152 local terms energy: -175.699503 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -527.600667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.600667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.735053 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -157.079 Base-Backbone interact. energy: 1.340 local terms energy: -171.845282 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -496.118151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.118151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.642932 (E_RNA) where: Base-Base interactions energy: -349.012 where: short stacking energy: -159.145 Base-Backbone interact. energy: 1.636 local terms energy: -156.267469 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -484.428904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.428904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.654789 (E_RNA) where: Base-Base interactions energy: -334.690 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.601 local terms energy: -154.364383 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -422.666499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.666499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154725 (E_RNA) where: Base-Base interactions energy: -287.666 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.285 local terms energy: -136.203813 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 1.488 (S_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: 420 Temperature: 1.250000 Total energy: -419.659538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.659538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.806489 (E_RNA) where: Base-Base interactions energy: -272.969 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.435 local terms energy: -146.402529 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -379.181799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.181799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.760815 (E_RNA) where: Base-Base interactions energy: -253.901 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.447 local terms energy: -125.412533 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -358.194678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.194678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.225550 (E_RNA) where: Base-Base interactions energy: -249.026 where: short stacking energy: -105.014 Base-Backbone interact. energy: 2.304 local terms energy: -112.504046 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -561.216894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.216894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378293 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -189.947 Base-Backbone interact. energy: -0.965 local terms energy: -176.346954 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -552.425927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.425927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711040 (E_RNA) where: Base-Base interactions energy: -374.228 where: short stacking energy: -178.895 Base-Backbone interact. energy: -0.912 local terms energy: -177.571563 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -527.264430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.264430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185299 (E_RNA) where: Base-Base interactions energy: -374.182 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.876 local terms energy: -158.127283 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 5.921 (S_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: 421 Temperature: 1.050000 Total energy: -489.972934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.796527 (E_RNA) where: Base-Base interactions energy: -328.562 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.076 local terms energy: -170.158788 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 8.824 (S_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: 421 Temperature: 1.100000 Total energy: -505.199550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.199550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.727139 (E_RNA) where: Base-Base interactions energy: -334.545 where: short stacking energy: -149.108 Base-Backbone interact. energy: 0.604 local terms energy: -174.786349 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -474.557992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.557992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.027619 (E_RNA) where: Base-Base interactions energy: -321.334 where: short stacking energy: -141.902 Base-Backbone interact. energy: 0.966 local terms energy: -160.659867 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -434.645842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.645842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.395127 (E_RNA) where: Base-Base interactions energy: -286.441 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.691 local terms energy: -150.262960 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. 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: -401.545625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.545625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.963044 (E_RNA) where: Base-Base interactions energy: -266.113 where: short stacking energy: -120.938 Base-Backbone interact. energy: -0.316 local terms energy: -135.534087 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -424.422330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.422330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.635007 (E_RNA) where: Base-Base interactions energy: -291.839 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.117 local terms energy: -132.678620 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -364.459957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.459957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.450508 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -105.272 Base-Backbone interact. energy: 2.511 local terms energy: -107.808119 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -564.555957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.555957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806455 (E_RNA) where: Base-Base interactions energy: -379.724 where: short stacking energy: -178.719 Base-Backbone interact. energy: -0.178 local terms energy: -184.904519 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -553.632863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.113874 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -181.161 Base-Backbone interact. energy: -0.353 local terms energy: -178.812998 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -525.493714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.493714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.325110 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -152.893 Base-Backbone interact. energy: 0.217 local terms energy: -170.466322 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 4.831 (S_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: 422 Temperature: 1.050000 Total energy: -508.118701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.118701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.381385 (E_RNA) where: Base-Base interactions energy: -354.526 where: short stacking energy: -177.444 Base-Backbone interact. energy: -0.006 local terms energy: -164.849755 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 11.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -515.819900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.819900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.524304 (E_RNA) where: Base-Base interactions energy: -341.132 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.882 local terms energy: -177.510510 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -54.442 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -477.797708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.797708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.383406 (E_RNA) where: Base-Base interactions energy: -338.262 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.375 local terms energy: -140.745564 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -428.962292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.962292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.567746 (E_RNA) where: Base-Base interactions energy: -292.833 where: short stacking energy: -139.786 Base-Backbone interact. energy: -0.349 local terms energy: -139.386144 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -411.068045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.068045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.172426 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.708 local terms energy: -148.961599 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -374.605452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.605452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.716442 (E_RNA) where: Base-Base interactions energy: -253.658 where: short stacking energy: -112.410 Base-Backbone interact. energy: -1.469 local terms energy: -122.589889 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -407.533585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.533585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.462319 (E_RNA) where: Base-Base interactions energy: -283.795 where: short stacking energy: -125.907 Base-Backbone interact. energy: -1.046 local terms energy: -123.622061 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -563.247289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679720 (E_RNA) where: Base-Base interactions energy: -375.250 where: short stacking energy: -180.209 Base-Backbone interact. energy: -0.388 local terms energy: -188.041644 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -54.851 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -549.254393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.254393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.655210 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -180.913 Base-Backbone interact. energy: -0.028 local terms energy: -172.683025 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -528.471585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.471585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.367405 (E_RNA) where: Base-Base interactions energy: -363.034 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.238 local terms energy: -169.094580 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 3.896 (S_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: 423 Temperature: 1.050000 Total energy: -511.873963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.873963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.571122 (E_RNA) where: Base-Base interactions energy: -359.136 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.746 local terms energy: -163.689756 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 11.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -493.904233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.904233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.563009 (E_RNA) where: Base-Base interactions energy: -328.489 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.168 local terms energy: -169.905461 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 4.659 (S_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: 423 Temperature: 1.150000 Total energy: -492.491339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.491339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.255035 (E_RNA) where: Base-Base interactions energy: -332.764 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.041 local terms energy: -160.449948 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -454.248904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.248904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.768056 (E_RNA) where: Base-Base interactions energy: -313.310 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.906 local terms energy: -142.552841 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -418.710179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.710179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.743801 (E_RNA) where: Base-Base interactions energy: -285.995 where: short stacking energy: -120.857 Base-Backbone interact. energy: 0.770 local terms energy: -133.519102 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -396.302092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.302092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.516752 (E_RNA) where: Base-Base interactions energy: -272.287 where: short stacking energy: -117.804 Base-Backbone interact. energy: -0.503 local terms energy: -124.726426 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -391.890984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.890984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.434526 (E_RNA) where: Base-Base interactions energy: -256.356 where: short stacking energy: -111.776 Base-Backbone interact. energy: -1.070 local terms energy: -135.009254 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -558.561537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999625 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.006 local terms energy: -185.095529 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -548.537501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.321521 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -166.661 Base-Backbone interact. energy: 1.084 local terms energy: -170.589584 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -520.431635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.431635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.743184 (E_RNA) where: Base-Base interactions energy: -363.381 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.466 local terms energy: -159.896103 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -500.974059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.974059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.372668 (E_RNA) where: Base-Base interactions energy: -351.167 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.019 local terms energy: -158.187340 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -513.944563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.944563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.389864 (E_RNA) where: Base-Base interactions energy: -338.503 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.627 local terms energy: -175.259264 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -497.274971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.274971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.089052 (E_RNA) where: Base-Base interactions energy: -348.820 where: short stacking energy: -140.870 Base-Backbone interact. energy: -0.035 local terms energy: -154.233258 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 5.814 (S_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: 424 Temperature: 1.200000 Total energy: -440.262221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.262221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.738334 (E_RNA) where: Base-Base interactions energy: -287.232 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.362 local terms energy: -153.144359 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -414.855762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.855762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.195531 (E_RNA) where: Base-Base interactions energy: -275.195 where: short stacking energy: -127.891 Base-Backbone interact. energy: 0.044 local terms energy: -145.044783 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -389.628598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.362190 (E_RNA) where: Base-Base interactions energy: -255.138 where: short stacking energy: -110.041 Base-Backbone interact. energy: -0.145 local terms energy: -136.079399 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -392.720198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.720198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.549301 (E_RNA) where: Base-Base interactions energy: -254.821 where: short stacking energy: -104.974 Base-Backbone interact. energy: -1.154 local terms energy: -139.574457 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -561.794988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921715 (E_RNA) where: Base-Base interactions energy: -377.449 where: short stacking energy: -183.461 Base-Backbone interact. energy: -0.007 local terms energy: -184.465939 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -557.734396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.734396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041888 (E_RNA) where: Base-Base interactions energy: -377.457 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.042 local terms energy: -180.542551 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -529.285102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.285102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860452 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.712 local terms energy: -159.066952 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 4.575 (S_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: 425 Temperature: 1.050000 Total energy: -530.293196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.293196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.508320 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.097 local terms energy: -170.180616 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -509.713590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.713590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.847448 (E_RNA) where: Base-Base interactions energy: -335.527 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.184 local terms energy: -174.136388 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -489.472609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.472609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.784317 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.369 local terms energy: -149.579157 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -424.032116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.032116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.079470 (E_RNA) where: Base-Base interactions energy: -278.821 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.199 local terms energy: -146.060173 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -413.365862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.365862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.452186 (E_RNA) where: Base-Base interactions energy: -284.141 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.122 local terms energy: -133.188841 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -394.812658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.812658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.109972 (E_RNA) where: Base-Base interactions energy: -276.973 where: short stacking energy: -122.857 Base-Backbone interact. energy: -0.322 local terms energy: -118.814578 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -389.841959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.841959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.490523 (E_RNA) where: Base-Base interactions energy: -267.140 where: short stacking energy: -112.965 Base-Backbone interact. energy: 0.320 local terms energy: -125.670435 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -558.447812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.447812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121897 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -173.049 Base-Backbone interact. energy: -0.388 local terms energy: -184.338571 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -560.481176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656462 (E_RNA) where: Base-Base interactions energy: -372.719 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.586 local terms energy: -187.350798 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -538.228366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.228366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067265 (E_RNA) where: Base-Base interactions energy: -368.781 where: short stacking energy: -175.845 Base-Backbone interact. energy: -0.212 local terms energy: -176.074600 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -52.403 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -530.126472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.839858 (E_RNA) where: Base-Base interactions energy: -348.714 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.662 local terms energy: -181.463530 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -513.477122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.477122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.835230 (E_RNA) where: Base-Base interactions energy: -359.603 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.784 local terms energy: -156.448029 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -497.829180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.604768 (E_RNA) where: Base-Base interactions energy: -343.730 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.360 local terms energy: -156.515525 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 2.776 (S_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: 426 Temperature: 1.200000 Total energy: -414.493983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.493983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.091668 (E_RNA) where: Base-Base interactions energy: -271.836 where: short stacking energy: -118.013 Base-Backbone interact. energy: 0.233 local terms energy: -144.488156 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -400.059499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.059499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.660616 (E_RNA) where: Base-Base interactions energy: -261.366 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.076 local terms energy: -139.218082 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -386.254601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.254601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.524716 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -128.138 Base-Backbone interact. energy: -1.300 local terms energy: -120.438274 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -387.603958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.603958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.101601 (E_RNA) where: Base-Base interactions energy: -258.107 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.221 local terms energy: -130.773883 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -556.915917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735754 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.552 local terms energy: -184.569683 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -540.794326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.794326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210661 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -179.646 Base-Backbone interact. energy: -0.022 local terms energy: -166.933482 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -530.686679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.686679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.710412 (E_RNA) where: Base-Base interactions energy: -357.951 where: short stacking energy: -177.947 Base-Backbone interact. energy: -0.585 local terms energy: -176.174564 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -503.491399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.491399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.800291 (E_RNA) where: Base-Base interactions energy: -339.879 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.317 local terms energy: -167.604216 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 4.309 (S_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: 427 Temperature: 1.100000 Total energy: -517.801886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.801886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.876757 (E_RNA) where: Base-Base interactions energy: -340.823 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.149 local terms energy: -177.904438 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -449.447627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.447627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.691286 (E_RNA) where: Base-Base interactions energy: -295.820 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.174 local terms energy: -153.696992 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -474.077331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.077331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.674649 (E_RNA) where: Base-Base interactions energy: -314.946 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.415 local terms energy: -160.313827 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -400.541681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.541681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.814004 (E_RNA) where: Base-Base interactions energy: -264.131 where: short stacking energy: -123.105 Base-Backbone interact. energy: -1.322 local terms energy: -137.361406 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -396.498816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.498816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.615331 (E_RNA) where: Base-Base interactions energy: -271.296 where: short stacking energy: -123.693 Base-Backbone interact. energy: -0.179 local terms energy: -126.140414 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -383.747677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.747677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.354466 (E_RNA) where: Base-Base interactions energy: -262.990 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.228 local terms energy: -121.136905 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -543.725425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.725425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.838291 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -166.692 Base-Backbone interact. energy: 0.417 local terms energy: -173.171838 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -554.185964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.341541 (E_RNA) where: Base-Base interactions energy: -366.841 where: short stacking energy: -166.594 Base-Backbone interact. energy: -1.540 local terms energy: -185.961067 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -535.753648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.753648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202398 (E_RNA) where: Base-Base interactions energy: -359.791 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.055 local terms energy: -179.356341 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -513.284814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.284814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168461 (E_RNA) where: Base-Base interactions energy: -346.618 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.110 local terms energy: -169.440597 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 2.884 (S_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: 428 Temperature: 1.100000 Total energy: -504.907614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.907614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.155979 (E_RNA) where: Base-Base interactions energy: -344.744 where: short stacking energy: -158.419 Base-Backbone interact. energy: 0.491 local terms energy: -161.902392 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -457.298002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.298002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.638801 (E_RNA) where: Base-Base interactions energy: -300.131 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.170 local terms energy: -157.338589 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -442.611357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.611357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.026856 (E_RNA) where: Base-Base interactions energy: -294.615 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.044 local terms energy: -148.368129 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -422.480675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.480675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.358558 (E_RNA) where: Base-Base interactions energy: -278.377 where: short stacking energy: -130.923 Base-Backbone interact. energy: 0.713 local terms energy: -145.694670 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -397.339080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.339080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.670601 (E_RNA) where: Base-Base interactions energy: -266.479 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.179 local terms energy: -132.013330 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -402.053292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.053292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.539136 (E_RNA) where: Base-Base interactions energy: -270.447 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.409 local terms energy: -131.683270 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -558.914770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.914770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.788693 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -176.416 Base-Backbone interact. energy: -0.670 local terms energy: -175.026338 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -537.615890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.615890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889922 (E_RNA) where: Base-Base interactions energy: -356.403 where: short stacking energy: -173.337 Base-Backbone interact. energy: -1.080 local terms energy: -184.407214 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -545.736841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918183 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.186 local terms energy: -173.170313 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -512.146415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.146415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.067331 (E_RNA) where: Base-Base interactions energy: -335.896 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.952 local terms energy: -179.219159 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 3.921 (S_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: 429 Temperature: 1.100000 Total energy: -496.775013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.775013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.277742 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.687 local terms energy: -154.039544 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -449.487194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.487194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.783808 (E_RNA) where: Base-Base interactions energy: -297.613 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.039 local terms energy: -155.131722 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -463.472554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.472554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.885810 (E_RNA) where: Base-Base interactions energy: -309.210 where: short stacking energy: -140.163 Base-Backbone interact. energy: -0.103 local terms energy: -154.572395 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -429.280014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.280014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.532423 (E_RNA) where: Base-Base interactions energy: -286.196 where: short stacking energy: -125.107 Base-Backbone interact. energy: -1.005 local terms energy: -142.331682 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -408.990262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.990262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.269142 (E_RNA) where: Base-Base interactions energy: -276.085 where: short stacking energy: -135.267 Base-Backbone interact. energy: 0.003 local terms energy: -135.186789 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -404.046225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.046225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.210488 (E_RNA) where: Base-Base interactions energy: -284.055 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.405 local terms energy: -120.751173 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -559.126146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540062 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.060 local terms energy: -179.904313 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -527.862397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.862397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.120105 (E_RNA) where: Base-Base interactions energy: -348.540 where: short stacking energy: -162.460 Base-Backbone interact. energy: 0.082 local terms energy: -183.661674 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -549.391753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.391753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100043 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -175.094 Base-Backbone interact. energy: 1.527 local terms energy: -176.486356 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -498.431639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.431639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.599780 (E_RNA) where: Base-Base interactions energy: -334.599 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.043 local terms energy: -168.957898 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -504.396338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.393786 (E_RNA) where: Base-Base interactions energy: -334.901 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.260 local terms energy: -170.232490 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -462.608800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.608800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.822205 (E_RNA) where: Base-Base interactions energy: -313.214 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.857 local terms energy: -148.751275 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -473.330516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.330516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.713468 (E_RNA) where: Base-Base interactions energy: -314.975 where: short stacking energy: -146.531 Base-Backbone interact. energy: -1.832 local terms energy: -156.906070 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -431.202889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.202889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.470411 (E_RNA) where: Base-Base interactions energy: -286.517 where: short stacking energy: -123.760 Base-Backbone interact. energy: -0.199 local terms energy: -144.754766 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -428.548434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.548434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.923685 (E_RNA) where: Base-Base interactions energy: -292.072 where: short stacking energy: -131.556 Base-Backbone interact. energy: -0.213 local terms energy: -137.638478 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -372.420392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.420392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.916044 (E_RNA) where: Base-Base interactions energy: -243.129 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.351 local terms energy: -131.436321 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -562.645870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434666 (E_RNA) where: Base-Base interactions energy: -382.532 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.932 local terms energy: -179.971244 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -542.820695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.556585 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.539 local terms energy: -175.182441 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -540.092247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.092247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654480 (E_RNA) where: Base-Base interactions energy: -367.557 where: short stacking energy: -179.625 Base-Backbone interact. energy: 2.504 local terms energy: -179.600842 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -514.700818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.700818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.689804 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -157.979 Base-Backbone interact. energy: -1.928 local terms energy: -164.772943 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 4.989 (S_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: 431 Temperature: 1.100000 Total energy: -476.416086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.416086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.292521 (E_RNA) where: Base-Base interactions energy: -324.393 where: short stacking energy: -142.637 Base-Backbone interact. energy: -0.896 local terms energy: -152.003767 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -493.809013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.809013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620505 (E_RNA) where: Base-Base interactions energy: -337.782 where: short stacking energy: -162.425 Base-Backbone interact. energy: -1.631 local terms energy: -157.206628 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 2.811 (S_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: 431 Temperature: 1.200000 Total energy: -457.855864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.855864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.595311 (E_RNA) where: Base-Base interactions energy: -327.785 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.498 local terms energy: -135.312751 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -409.418115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.418115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.798600 (E_RNA) where: Base-Base interactions energy: -267.360 where: short stacking energy: -121.758 Base-Backbone interact. energy: -0.493 local terms energy: -141.945552 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -417.814857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.814857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.441801 (E_RNA) where: Base-Base interactions energy: -280.860 where: short stacking energy: -120.186 Base-Backbone interact. energy: -1.167 local terms energy: -137.414793 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -386.078468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.078468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.341401 (E_RNA) where: Base-Base interactions energy: -262.728 where: short stacking energy: -115.747 Base-Backbone interact. energy: -0.186 local terms energy: -123.427772 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -560.004778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.806915 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.674 local terms energy: -180.711303 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -531.480042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.480042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.141459 (E_RNA) where: Base-Base interactions energy: -348.571 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.027 local terms energy: -185.543330 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -546.037003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.037003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.210647 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.396 local terms energy: -184.136723 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -524.750362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.750362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.430353 (E_RNA) where: Base-Base interactions energy: -356.825 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.131 local terms energy: -172.474072 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -508.731318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.731318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.853222 (E_RNA) where: Base-Base interactions energy: -361.219 where: short stacking energy: -156.670 Base-Backbone interact. energy: -1.098 local terms energy: -148.536264 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -443.988880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.988880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.449166 (E_RNA) where: Base-Base interactions energy: -288.175 where: short stacking energy: -129.142 Base-Backbone interact. energy: 2.247 local terms energy: -158.520739 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -471.273785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.273785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.176020 (E_RNA) where: Base-Base interactions energy: -338.972 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.602 local terms energy: -139.602407 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -404.841273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.841273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.237832 (E_RNA) where: Base-Base interactions energy: -265.411 where: short stacking energy: -126.597 Base-Backbone interact. energy: -0.008 local terms energy: -140.818250 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -423.535363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.535363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.153553 (E_RNA) where: Base-Base interactions energy: -268.881 where: short stacking energy: -132.268 Base-Backbone interact. energy: -0.077 local terms energy: -156.195976 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -381.700231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.565885 (E_RNA) where: Base-Base interactions energy: -268.728 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.814 local terms energy: -113.024207 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -556.903054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374817 (E_RNA) where: Base-Base interactions energy: -370.214 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.093 local terms energy: -187.068121 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -549.160739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662892 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.077 local terms energy: -178.285104 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -538.230025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.776991 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.078 local terms energy: -173.182543 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -507.652303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.652303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.127915 (E_RNA) where: Base-Base interactions energy: -335.071 where: short stacking energy: -160.440 Base-Backbone interact. energy: -1.357 local terms energy: -173.699602 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -509.099090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.099090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357994 (E_RNA) where: Base-Base interactions energy: -345.646 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.604 local terms energy: -167.107907 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -472.328842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.328842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.377036 (E_RNA) where: Base-Base interactions energy: -323.471 where: short stacking energy: -152.192 Base-Backbone interact. energy: 0.246 local terms energy: -150.151856 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -454.347160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.347160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.390790 (E_RNA) where: Base-Base interactions energy: -320.621 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.686 local terms energy: -143.084011 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 10.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -403.341911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.341911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.674707 (E_RNA) where: Base-Base interactions energy: -272.045 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.476 local terms energy: -133.153280 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -409.827744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.827744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.176331 (E_RNA) where: Base-Base interactions energy: -275.339 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.090 local terms energy: -134.746540 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -409.502846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.502846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.758572 (E_RNA) where: Base-Base interactions energy: -266.135 where: short stacking energy: -122.474 Base-Backbone interact. energy: -0.283 local terms energy: -143.339846 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -547.638595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.638595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275725 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.069 local terms energy: -176.317430 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -536.222927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.524423 (E_RNA) where: Base-Base interactions energy: -367.696 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.689 local terms energy: -172.139348 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -532.379825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.379825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.548145 (E_RNA) where: Base-Base interactions energy: -345.269 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.009 local terms energy: -187.270043 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -527.296487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.801589 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.020 local terms energy: -171.714029 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -500.044355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.044355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.283566 (E_RNA) where: Base-Base interactions energy: -343.482 where: short stacking energy: -162.198 Base-Backbone interact. energy: 0.627 local terms energy: -163.428541 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -465.795911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.795911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.244873 (E_RNA) where: Base-Base interactions energy: -310.443 where: short stacking energy: -125.737 Base-Backbone interact. energy: 1.617 local terms energy: -157.418369 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -421.972090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.972090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.760113 (E_RNA) where: Base-Base interactions energy: -285.977 where: short stacking energy: -134.753 Base-Backbone interact. energy: -0.492 local terms energy: -137.291242 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -427.150099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.150099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.327576 (E_RNA) where: Base-Base interactions energy: -289.516 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.137 local terms energy: -142.674839 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -398.567519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.567519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.727894 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -111.465 Base-Backbone interact. energy: -0.414 local terms energy: -128.480703 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -382.602340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.602340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.183548 (E_RNA) where: Base-Base interactions energy: -241.477 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.121 local terms energy: -141.585751 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -551.713828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.713828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.146285 (E_RNA) where: Base-Base interactions energy: -375.773 where: short stacking energy: -179.246 Base-Backbone interact. energy: -0.002 local terms energy: -176.371542 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -560.276042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.276042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313688 (E_RNA) where: Base-Base interactions energy: -385.730 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.350 local terms energy: -178.233131 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -503.357726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.357726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.751838 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -155.999 Base-Backbone interact. energy: -1.121 local terms energy: -163.632623 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -519.296951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.296951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.285612 (E_RNA) where: Base-Base interactions energy: -349.146 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.432 local terms energy: -172.707488 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -512.365268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.365268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.619332 (E_RNA) where: Base-Base interactions energy: -367.369 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.046 local terms energy: -147.204918 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -439.466618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.466618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.980583 (E_RNA) where: Base-Base interactions energy: -272.645 where: short stacking energy: -118.533 Base-Backbone interact. energy: -0.775 local terms energy: -166.559977 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -399.156213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.156213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.243441 (E_RNA) where: Base-Base interactions energy: -260.022 where: short stacking energy: -131.938 Base-Backbone interact. energy: -1.070 local terms energy: -143.150962 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -432.809686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.809686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.592006 (E_RNA) where: Base-Base interactions energy: -287.675 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.011 local terms energy: -149.906304 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -398.616051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.616051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.127634 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.297 local terms energy: -131.997705 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -364.424422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.424422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.853728 (E_RNA) where: Base-Base interactions energy: -243.665 where: short stacking energy: -112.147 Base-Backbone interact. energy: -1.157 local terms energy: -123.031049 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -575.892805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.388603 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -189.022 Base-Backbone interact. energy: -0.185 local terms energy: -189.088006 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -56.308 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -540.922116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.922116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.281587 (E_RNA) where: Base-Base interactions energy: -366.974 where: short stacking energy: -156.741 Base-Backbone interact. energy: 0.363 local terms energy: -177.670593 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -502.566534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.745334 (E_RNA) where: Base-Base interactions energy: -347.435 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.723 local terms energy: -162.587280 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -470.333907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.333907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.303114 (E_RNA) where: Base-Base interactions energy: -304.542 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.101 local terms energy: -168.660185 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 2.969 (S_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: 436 Temperature: 1.100000 Total energy: -460.483838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.483838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.922716 (E_RNA) where: Base-Base interactions energy: -298.325 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.272 local terms energy: -162.325682 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -472.447887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.447887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.527856 (E_RNA) where: Base-Base interactions energy: -327.652 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.237 local terms energy: -149.638997 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -456.451177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.451177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.096213 (E_RNA) where: Base-Base interactions energy: -309.384 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.041 local terms energy: -151.670733 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -375.309412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.309412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.135244 (E_RNA) where: Base-Base interactions energy: -241.635 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.199 local terms energy: -137.301219 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -404.344066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.344066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.299682 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.195 local terms energy: -136.488814 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -345.657264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.657264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.775731 (E_RNA) where: Base-Base interactions energy: -228.623 where: short stacking energy: -111.170 Base-Backbone interact. energy: -1.753 local terms energy: -120.399784 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -560.442125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.600740 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -176.621 Base-Backbone interact. energy: 0.481 local terms energy: -183.879979 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -531.154425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.154425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820619 (E_RNA) where: Base-Base interactions energy: -373.337 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.452 local terms energy: -161.031473 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -520.823207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.366853 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.995 local terms energy: -164.182170 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -497.699993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.699993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.036089 (E_RNA) where: Base-Base interactions energy: -337.148 where: short stacking energy: -160.159 Base-Backbone interact. energy: 0.015 local terms energy: -160.903484 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -486.454204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.454204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.167600 (E_RNA) where: Base-Base interactions energy: -344.517 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.281 local terms energy: -142.370093 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -465.625927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.625927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.830089 (E_RNA) where: Base-Base interactions energy: -317.860 where: short stacking energy: -131.779 Base-Backbone interact. energy: -1.564 local terms energy: -152.405305 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -442.113145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.113145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.917724 (E_RNA) where: Base-Base interactions energy: -298.533 where: short stacking energy: -126.738 Base-Backbone interact. energy: -0.770 local terms energy: -148.615014 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -420.757267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.757267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.082678 (E_RNA) where: Base-Base interactions energy: -291.316 where: short stacking energy: -125.399 Base-Backbone interact. energy: 1.594 local terms energy: -131.360338 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -391.960214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.960214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.662749 (E_RNA) where: Base-Base interactions energy: -265.305 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.127 local terms energy: -130.230715 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -362.574254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.574254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.439668 (E_RNA) where: Base-Base interactions energy: -241.080 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.356 local terms energy: -123.003744 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 1.865 (S_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: 438 Temperature: 0.900000 Total energy: -550.461556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.461556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.762478 (E_RNA) where: Base-Base interactions energy: -388.796 where: short stacking energy: -163.340 Base-Backbone interact. energy: 0.315 local terms energy: -166.281533 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -550.182992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624333 (E_RNA) where: Base-Base interactions energy: -375.620 where: short stacking energy: -179.475 Base-Backbone interact. energy: -0.489 local terms energy: -174.515397 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -517.055879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.055879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.599743 (E_RNA) where: Base-Base interactions energy: -361.648 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.696 local terms energy: -162.255323 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 7.544 (S_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: 438 Temperature: 1.050000 Total energy: -498.006964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.006964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.636191 (E_RNA) where: Base-Base interactions energy: -339.625 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.800 local terms energy: -158.211799 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -501.812414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.739103 (E_RNA) where: Base-Base interactions energy: -335.229 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.088 local terms energy: -172.422216 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -459.236053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.236053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.705546 (E_RNA) where: Base-Base interactions energy: -313.619 where: short stacking energy: -139.329 Base-Backbone interact. energy: -0.423 local terms energy: -145.663515 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -433.051474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.051474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.173813 (E_RNA) where: Base-Base interactions energy: -284.065 where: short stacking energy: -132.674 Base-Backbone interact. energy: -0.521 local terms energy: -148.587908 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -421.893902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.893902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.356620 (E_RNA) where: Base-Base interactions energy: -299.783 where: short stacking energy: -131.031 Base-Backbone interact. energy: -0.108 local terms energy: -126.465478 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -421.236799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.236799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.212148 (E_RNA) where: Base-Base interactions energy: -292.116 where: short stacking energy: -116.016 Base-Backbone interact. energy: 0.284 local terms energy: -131.379740 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -395.803014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.803014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.403454 (E_RNA) where: Base-Base interactions energy: -272.827 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.070 local terms energy: -124.506018 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 1.600 (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: 439 Temperature: 0.900000 Total energy: -568.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189579 (E_RNA) where: Base-Base interactions energy: -384.840 where: short stacking energy: -176.195 Base-Backbone interact. energy: -0.626 local terms energy: -187.723470 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -543.711576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435182 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.430 local terms energy: -166.566357 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -521.811542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.811542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.406985 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -156.785 Base-Backbone interact. energy: -1.050 local terms energy: -170.375703 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 8.595 (S_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: 439 Temperature: 1.050000 Total energy: -510.231900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.231900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.871706 (E_RNA) where: Base-Base interactions energy: -343.970 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.357 local terms energy: -170.544398 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 4.640 (S_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: 439 Temperature: 1.100000 Total energy: -502.909018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.909018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.211518 (E_RNA) where: Base-Base interactions energy: -346.893 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.969 local terms energy: -155.349220 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -468.349961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.349961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.663980 (E_RNA) where: Base-Base interactions energy: -308.609 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.055 local terms energy: -159.999953 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -447.844492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.844492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.126078 (E_RNA) where: Base-Base interactions energy: -298.736 where: short stacking energy: -128.612 Base-Backbone interact. energy: -0.741 local terms energy: -148.649248 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -426.274238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.274238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.940540 (E_RNA) where: Base-Base interactions energy: -297.359 where: short stacking energy: -127.527 Base-Backbone interact. energy: -0.254 local terms energy: -129.327606 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -404.616922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.616922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.567197 (E_RNA) where: Base-Base interactions energy: -272.702 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.148 local terms energy: -134.716836 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -406.675918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.675918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109075 (E_RNA) where: Base-Base interactions energy: -270.688 where: short stacking energy: -127.905 Base-Backbone interact. energy: -0.129 local terms energy: -136.291986 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -547.315373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.315373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435684 (E_RNA) where: Base-Base interactions energy: -370.964 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.932 local terms energy: -175.539770 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -557.979693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533370 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.192 local terms energy: -168.062326 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -531.671205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.671205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487486 (E_RNA) where: Base-Base interactions energy: -356.083 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.352 local terms energy: -182.052020 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 6.816 (S_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: 440 Temperature: 1.050000 Total energy: -504.374670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.374670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.939969 (E_RNA) where: Base-Base interactions energy: -347.334 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.170 local terms energy: -165.436521 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -485.344924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.344924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.436077 (E_RNA) where: Base-Base interactions energy: -319.422 where: short stacking energy: -152.639 Base-Backbone interact. energy: 0.138 local terms energy: -166.152686 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -435.280789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.280789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.536978 (E_RNA) where: Base-Base interactions energy: -291.990 where: short stacking energy: -119.375 Base-Backbone interact. energy: 0.403 local terms energy: -143.949969 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -424.902877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.902877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.023420 (E_RNA) where: Base-Base interactions energy: -279.040 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.418 local terms energy: -149.565342 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 4.121 (S_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: -442.277524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.277524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.794876 (E_RNA) where: Base-Base interactions energy: -294.768 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.292 local terms energy: -147.734743 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -413.837924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.837924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.397379 (E_RNA) where: Base-Base interactions energy: -275.111 where: short stacking energy: -127.554 Base-Backbone interact. energy: 2.460 local terms energy: -141.746429 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -390.048144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.048144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.297928 (E_RNA) where: Base-Base interactions energy: -255.225 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.085 local terms energy: -135.987672 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -548.342293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.342293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410714 (E_RNA) where: Base-Base interactions energy: -365.618 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.757 local terms energy: -182.036130 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -543.895764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.895764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.202436 (E_RNA) where: Base-Base interactions energy: -371.921 where: short stacking energy: -178.340 Base-Backbone interact. energy: -0.140 local terms energy: -177.141738 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -515.820439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.820439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.303523 (E_RNA) where: Base-Base interactions energy: -359.297 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.061 local terms energy: -165.945732 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 9.483 (S_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: 441 Temperature: 1.050000 Total energy: -493.117790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.117790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.125056 (E_RNA) where: Base-Base interactions energy: -330.860 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.449 local terms energy: -162.816179 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -474.164422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.276031 (E_RNA) where: Base-Base interactions energy: -326.865 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.549 local terms energy: -156.861546 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -462.766921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.766921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.922166 (E_RNA) where: Base-Base interactions energy: -308.080 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.282 local terms energy: -155.561063 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -448.105945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.105945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.658959 (E_RNA) where: Base-Base interactions energy: -298.536 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.450 local terms energy: -149.672976 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -418.261392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.261392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.971500 (E_RNA) where: Base-Base interactions energy: -284.111 where: short stacking energy: -123.974 Base-Backbone interact. energy: -0.328 local terms energy: -134.532199 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -423.792964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.792964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.338835 (E_RNA) where: Base-Base interactions energy: -276.273 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.133 local terms energy: -149.932806 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -401.546828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.546828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.923935 (E_RNA) where: Base-Base interactions energy: -264.876 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.228 local terms energy: -136.819814 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -555.385710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494468 (E_RNA) where: Base-Base interactions energy: -383.284 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.104 local terms energy: -177.107083 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -535.766161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.766161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.946012 (E_RNA) where: Base-Base interactions energy: -356.427 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.549 local terms energy: -178.969712 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -514.396147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.396147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.499619 (E_RNA) where: Base-Base interactions energy: -340.236 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.826 local terms energy: -173.437939 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -500.913292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.157946 (E_RNA) where: Base-Base interactions energy: -339.165 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.164 local terms energy: -169.829068 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -473.159487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.159487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.513432 (E_RNA) where: Base-Base interactions energy: -318.794 where: short stacking energy: -149.917 Base-Backbone interact. energy: -1.848 local terms energy: -156.870853 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -484.682119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.682119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.552691 (E_RNA) where: Base-Base interactions energy: -334.326 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.056 local terms energy: -157.170339 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 6.871 (S_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: -414.715302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.715302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.323966 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -119.273 Base-Backbone interact. energy: 0.204 local terms energy: -139.791233 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -404.704655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.704655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.520369 (E_RNA) where: Base-Base interactions energy: -273.712 where: short stacking energy: -111.368 Base-Backbone interact. energy: -0.375 local terms energy: -131.433571 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -409.729838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.729838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.335267 (E_RNA) where: Base-Base interactions energy: -279.042 where: short stacking energy: -124.747 Base-Backbone interact. energy: 2.818 local terms energy: -136.110665 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -412.366304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.366304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.139659 (E_RNA) where: Base-Base interactions energy: -278.168 where: short stacking energy: -126.981 Base-Backbone interact. energy: -0.577 local terms energy: -134.394859 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -569.186554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931842 (E_RNA) where: Base-Base interactions energy: -387.358 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.092 local terms energy: -185.480911 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. 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: -539.075048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.240414 (E_RNA) where: Base-Base interactions energy: -361.820 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.338 local terms energy: -177.082558 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -530.585480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.585480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505017 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.623 local terms energy: -174.408373 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -483.483656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.483656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691770 (E_RNA) where: Base-Base interactions energy: -326.974 where: short stacking energy: -137.251 Base-Backbone interact. energy: -1.440 local terms energy: -159.277985 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -503.617736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.617736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486426 (E_RNA) where: Base-Base interactions energy: -341.364 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.307 local terms energy: -170.815711 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 8.869 (S_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: 443 Temperature: 1.150000 Total energy: -470.762312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.762312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.986842 (E_RNA) where: Base-Base interactions energy: -324.691 where: short stacking energy: -147.925 Base-Backbone interact. energy: 1.227 local terms energy: -153.522923 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -407.137087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.137087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.238689 (E_RNA) where: Base-Base interactions energy: -267.979 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.480 local terms energy: -138.779405 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -423.732564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.732564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.009660 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -130.232 Base-Backbone interact. energy: -0.107 local terms energy: -136.337795 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -420.091547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.091547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.904575 (E_RNA) where: Base-Base interactions energy: -274.524 where: short stacking energy: -125.464 Base-Backbone interact. energy: -0.534 local terms energy: -145.846780 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -376.214366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.214366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.712673 (E_RNA) where: Base-Base interactions energy: -240.619 where: short stacking energy: -112.948 Base-Backbone interact. energy: 3.071 local terms energy: -140.164054 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -556.632536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.632536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.293608 (E_RNA) where: Base-Base interactions energy: -389.425 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.609 local terms energy: -170.258920 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -542.316469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461123 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.990 local terms energy: -165.096378 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -522.527517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892285 (E_RNA) where: Base-Base interactions energy: -348.195 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.147 local terms energy: -174.549959 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -486.524744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.524744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.365610 (E_RNA) where: Base-Base interactions energy: -331.221 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.347 local terms energy: -161.797351 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 6.841 (S_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: 444 Temperature: 1.100000 Total energy: -498.831343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.831343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.243176 (E_RNA) where: Base-Base interactions energy: -342.188 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.987 local terms energy: -160.069041 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -476.659266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.659266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.689902 (E_RNA) where: Base-Base interactions energy: -322.569 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.065 local terms energy: -162.055801 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 8.031 (S_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: 444 Temperature: 1.200000 Total energy: -426.286300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.286300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.329951 (E_RNA) where: Base-Base interactions energy: -282.696 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.048 local terms energy: -144.586309 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -437.754886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.754886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.218195 (E_RNA) where: Base-Base interactions energy: -266.424 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.647 local terms energy: -172.146889 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -408.383491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.383491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.960965 (E_RNA) where: Base-Base interactions energy: -282.567 where: short stacking energy: -136.690 Base-Backbone interact. energy: -0.528 local terms energy: -125.866074 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -414.824895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.824895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.303079 (E_RNA) where: Base-Base interactions energy: -288.099 where: short stacking energy: -130.979 Base-Backbone interact. energy: 0.904 local terms energy: -128.108694 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -546.495643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.495643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161617 (E_RNA) where: Base-Base interactions energy: -386.550 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.148 local terms energy: -165.464512 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -553.343666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618245 (E_RNA) where: Base-Base interactions energy: -372.789 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.791 local terms energy: -180.038075 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -509.832562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.832562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.031644 (E_RNA) where: Base-Base interactions energy: -339.869 where: short stacking energy: -168.742 Base-Backbone interact. energy: 2.138 local terms energy: -172.300571 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -499.879485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.879485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.488569 (E_RNA) where: Base-Base interactions energy: -339.397 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.613 local terms energy: -164.478877 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 4.609 (S_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: 445 Temperature: 1.100000 Total energy: -468.393499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.393499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.461798 (E_RNA) where: Base-Base interactions energy: -328.876 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.331 local terms energy: -147.255450 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -437.132758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.132758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.748127 (E_RNA) where: Base-Base interactions energy: -290.358 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.374 local terms energy: -147.015912 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -463.726715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.726715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.145089 (E_RNA) where: Base-Base interactions energy: -320.376 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.067 local terms energy: -152.702745 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -413.884352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.884352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.572289 (E_RNA) where: Base-Base interactions energy: -265.051 where: short stacking energy: -117.523 Base-Backbone interact. energy: 5.747 local terms energy: -155.268298 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -423.965241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.965241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.664180 (E_RNA) where: Base-Base interactions energy: -283.836 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.794 local terms energy: -140.033767 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -374.955504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.955504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.853856 (E_RNA) where: Base-Base interactions energy: -252.074 where: short stacking energy: -100.359 Base-Backbone interact. energy: 1.940 local terms energy: -127.720693 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -559.579430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.579430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.289907 (E_RNA) where: Base-Base interactions energy: -383.529 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.034 local terms energy: -176.726814 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -536.516803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.516803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.795260 (E_RNA) where: Base-Base interactions energy: -364.866 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.963 local terms energy: -173.966920 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -531.780125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.780125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358454 (E_RNA) where: Base-Base interactions energy: -361.466 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.023 local terms energy: -177.869895 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -506.451008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.451008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013759 (E_RNA) where: Base-Base interactions energy: -343.217 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.177 local terms energy: -164.619337 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -449.838816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.838816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.542720 (E_RNA) where: Base-Base interactions energy: -308.767 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.073 local terms energy: -142.703066 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 1.704 (S_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: 446 Temperature: 1.150000 Total energy: -468.969075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.969075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.193542 (E_RNA) where: Base-Base interactions energy: -322.518 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.518 local terms energy: -153.157641 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -415.288877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.288877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.466332 (E_RNA) where: Base-Base interactions energy: -258.335 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.084 local terms energy: -157.046470 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -446.562665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.562665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.433677 (E_RNA) where: Base-Base interactions energy: -312.463 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.293 local terms energy: -140.677402 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -427.348464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.348464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.272380 (E_RNA) where: Base-Base interactions energy: -299.961 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.419 local terms energy: -127.891750 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -377.156927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.156927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.575638 (E_RNA) where: Base-Base interactions energy: -256.767 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.830 local terms energy: -124.978116 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -556.359814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.359814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.197393 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -177.142 Base-Backbone interact. energy: -0.222 local terms energy: -171.618662 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -531.609875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.609875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.433556 (E_RNA) where: Base-Base interactions energy: -365.920 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.077 local terms energy: -170.436551 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -525.772709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110811 (E_RNA) where: Base-Base interactions energy: -345.324 where: short stacking energy: -176.619 Base-Backbone interact. energy: -0.013 local terms energy: -185.773794 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -506.382469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.382469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.522983 (E_RNA) where: Base-Base interactions energy: -342.065 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.012 local terms energy: -164.446267 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -459.599605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.599605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.195364 (E_RNA) where: Base-Base interactions energy: -298.652 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.709 local terms energy: -160.833516 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -474.089092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.867946 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.089 local terms energy: -159.736579 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 6.779 (S_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: 447 Temperature: 1.200000 Total energy: -441.592661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.592661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.967897 (E_RNA) where: Base-Base interactions energy: -290.208 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.129 local terms energy: -151.631097 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -420.047611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.047611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.247251 (E_RNA) where: Base-Base interactions energy: -284.159 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.022 local terms energy: -136.066487 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -414.564884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.564884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.787467 (E_RNA) where: Base-Base interactions energy: -285.972 where: short stacking energy: -127.343 Base-Backbone interact. energy: -0.283 local terms energy: -135.532477 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -348.119695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.119695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.377092 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -110.097 Base-Backbone interact. energy: 0.184 local terms energy: -122.763776 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -536.392993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.392993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383723 (E_RNA) where: Base-Base interactions energy: -359.586 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.033 local terms energy: -180.764772 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -537.340323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.340323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.350799 (E_RNA) where: Base-Base interactions energy: -360.401 where: short stacking energy: -178.001 Base-Backbone interact. energy: -0.204 local terms energy: -177.745152 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -533.982964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.982964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938438 (E_RNA) where: Base-Base interactions energy: -365.970 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.003 local terms energy: -174.965878 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 6.955 (S_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: 448 Temperature: 1.050000 Total energy: -510.653153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.653153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.090871 (E_RNA) where: Base-Base interactions energy: -343.155 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.047 local terms energy: -167.889057 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -456.471759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.471759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.780116 (E_RNA) where: Base-Base interactions energy: -305.315 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.326 local terms energy: -151.138606 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -474.326810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.178664 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.702 local terms energy: -159.403661 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 6.852 (S_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: 448 Temperature: 1.200000 Total energy: -444.343494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.343494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.088641 (E_RNA) where: Base-Base interactions energy: -302.364 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.112 local terms energy: -143.613117 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -445.691785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.691785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.884775 (E_RNA) where: Base-Base interactions energy: -306.080 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.599 local terms energy: -139.205873 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -391.573685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.573685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.488114 (E_RNA) where: Base-Base interactions energy: -280.416 where: short stacking energy: -117.065 Base-Backbone interact. energy: 0.747 local terms energy: -117.818706 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -355.849563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.849563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.738488 (E_RNA) where: Base-Base interactions energy: -238.483 where: short stacking energy: -110.992 Base-Backbone interact. energy: 0.313 local terms energy: -124.568518 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -540.580979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.580979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.405594 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.285 local terms energy: -175.913686 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -544.271645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.271645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.937659 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.158 local terms energy: -168.412068 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -539.749490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.749490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.163662 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -180.767 Base-Backbone interact. energy: -0.721 local terms energy: -177.334228 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -502.010402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.010402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389271 (E_RNA) where: Base-Base interactions energy: -332.449 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.380 local terms energy: -170.560428 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -437.866542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.866542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.172953 (E_RNA) where: Base-Base interactions energy: -300.637 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.130 local terms energy: -138.406810 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -489.140917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.140917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.238446 (E_RNA) where: Base-Base interactions energy: -342.838 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.171 local terms energy: -150.229666 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -422.250659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.250659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.846322 (E_RNA) where: Base-Base interactions energy: -263.988 where: short stacking energy: -132.091 Base-Backbone interact. energy: -1.385 local terms energy: -157.473864 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -408.666608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.666608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.907321 (E_RNA) where: Base-Base interactions energy: -269.604 where: short stacking energy: -124.261 Base-Backbone interact. energy: -0.394 local terms energy: -145.909634 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -407.557356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.557356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.908971 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.199 local terms energy: -135.104511 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -362.979364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.979364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.475253 (E_RNA) where: Base-Base interactions energy: -233.663 where: short stacking energy: -115.321 Base-Backbone interact. energy: 1.029 local terms energy: -137.841519 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -543.650259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.650259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.699730 (E_RNA) where: Base-Base interactions energy: -373.317 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.613 local terms energy: -174.770390 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -548.876148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.876148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.819294 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.021 local terms energy: -186.389798 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -520.637089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.637089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.681340 (E_RNA) where: Base-Base interactions energy: -357.297 where: short stacking energy: -162.701 Base-Backbone interact. energy: 0.017 local terms energy: -171.401026 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -505.299787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.934612 (E_RNA) where: Base-Base interactions energy: -340.583 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.723 local terms energy: -165.628646 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -485.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.523478 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -144.249 Base-Backbone interact. energy: -1.297 local terms energy: -141.088741 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -434.159989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.159989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.816832 (E_RNA) where: Base-Base interactions energy: -280.635 where: short stacking energy: -126.157 Base-Backbone interact. energy: -0.654 local terms energy: -153.528691 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -410.717357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.717357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.571242 (E_RNA) where: Base-Base interactions energy: -268.726 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.777 local terms energy: -143.068179 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 1.854 (S_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: 450 Temperature: 1.250000 Total energy: -419.528613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.528613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.696542 (E_RNA) where: Base-Base interactions energy: -285.047 where: short stacking energy: -112.204 Base-Backbone interact. energy: -1.955 local terms energy: -132.694484 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -397.850417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.850417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.276545 (E_RNA) where: Base-Base interactions energy: -261.029 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.347 local terms energy: -136.901232 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -398.908780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.908780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.565982 (E_RNA) where: Base-Base interactions energy: -268.492 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.161 local terms energy: -138.913138 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 8.657 (S_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: 451 Temperature: 0.900000 Total energy: -547.196455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399287 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.060 local terms energy: -184.436226 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -54.618 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -545.477400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.477400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355046 (E_RNA) where: Base-Base interactions energy: -373.645 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.319 local terms energy: -180.390443 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 8.878 (S_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: -549.027941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390467 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -181.561 Base-Backbone interact. energy: -0.577 local terms energy: -176.357166 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 1.363 (S_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: 451 Temperature: 1.050000 Total energy: -505.849190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.696508 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.095 local terms energy: -171.843066 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -501.630045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449676 (E_RNA) where: Base-Base interactions energy: -347.332 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.686 local terms energy: -158.431894 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -451.748448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.748448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.979957 (E_RNA) where: Base-Base interactions energy: -311.311 where: short stacking energy: -136.606 Base-Backbone interact. energy: 0.585 local terms energy: -144.253708 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -412.441955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.441955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.560552 (E_RNA) where: Base-Base interactions energy: -270.829 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.084 local terms energy: -142.648048 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -406.445902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.445902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.016262 (E_RNA) where: Base-Base interactions energy: -271.549 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.234 local terms energy: -135.233468 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -404.675902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.675902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.790072 (E_RNA) where: Base-Base interactions energy: -264.824 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.916 local terms energy: -141.050695 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 2.114 (S_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: -411.900187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.900187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.881332 (E_RNA) where: Base-Base interactions energy: -290.121 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.973 local terms energy: -127.787446 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 6.981 (S_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: 452 Temperature: 0.900000 Total energy: -552.508738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373729 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.912 local terms energy: -168.394827 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -542.134085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.134085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.593234 (E_RNA) where: Base-Base interactions energy: -376.871 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.127 local terms energy: -171.595545 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -529.327334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.327334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358722 (E_RNA) where: Base-Base interactions energy: -356.209 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.036 local terms energy: -174.113905 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -500.898463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.898463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.803603 (E_RNA) where: Base-Base interactions energy: -325.452 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.016 local terms energy: -176.335594 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -492.667123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.667123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.163885 (E_RNA) where: Base-Base interactions energy: -334.295 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.709 local terms energy: -166.160365 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -457.925173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.925173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.351205 (E_RNA) where: Base-Base interactions energy: -304.502 where: short stacking energy: -127.100 Base-Backbone interact. energy: -1.351 local terms energy: -154.497770 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -425.392381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.392381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.699713 (E_RNA) where: Base-Base interactions energy: -286.830 where: short stacking energy: -137.726 Base-Backbone interact. energy: 0.726 local terms energy: -139.595190 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -413.307116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.307116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.874760 (E_RNA) where: Base-Base interactions energy: -279.819 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.043 local terms energy: -135.012348 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -430.170338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.170338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.217756 (E_RNA) where: Base-Base interactions energy: -305.667 where: short stacking energy: -133.594 Base-Backbone interact. energy: 0.276 local terms energy: -127.826332 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -378.642707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.642707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061641 (E_RNA) where: Base-Base interactions energy: -255.853 where: short stacking energy: -95.429 Base-Backbone interact. energy: 1.597 local terms energy: -125.806453 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -550.164257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610992 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.204 local terms energy: -179.232699 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -550.304562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.304562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041160 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.319 local terms energy: -190.754975 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 7.737 (S_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: -525.349501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.349501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785783 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -163.474 Base-Backbone interact. energy: 0.035 local terms energy: -169.676894 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -506.473087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.473087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.075026 (E_RNA) where: Base-Base interactions energy: -343.302 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.099 local terms energy: -171.674017 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -53.845 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -495.023101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.023101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.694576 (E_RNA) where: Base-Base interactions energy: -323.610 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.019 local terms energy: -172.065782 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -480.176758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.176758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.751221 (E_RNA) where: Base-Base interactions energy: -340.117 where: short stacking energy: -149.970 Base-Backbone interact. energy: 0.035 local terms energy: -143.669363 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -440.493546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.493546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.247916 (E_RNA) where: Base-Base interactions energy: -291.278 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.620 local terms energy: -150.350170 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -456.510044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.510044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.551740 (E_RNA) where: Base-Base interactions energy: -318.712 where: short stacking energy: -150.154 Base-Backbone interact. energy: 0.112 local terms energy: -141.950952 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -402.557928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.557928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.385037 (E_RNA) where: Base-Base interactions energy: -259.986 where: short stacking energy: -127.603 Base-Backbone interact. energy: -0.310 local terms energy: -143.088587 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -371.898144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.898144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.791765 (E_RNA) where: Base-Base interactions energy: -255.713 where: short stacking energy: -112.541 Base-Backbone interact. energy: -0.200 local terms energy: -116.878710 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -557.621789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.621789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233977 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -180.961 Base-Backbone interact. energy: -0.018 local terms energy: -184.076962 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -546.257358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.257358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.800846 (E_RNA) where: Base-Base interactions energy: -387.195 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.103 local terms energy: -163.503285 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 4.543 (S_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: -539.143192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.143192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814399 (E_RNA) where: Base-Base interactions energy: -357.914 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.245 local terms energy: -181.654905 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -501.073043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.073043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.233135 (E_RNA) where: Base-Base interactions energy: -337.012 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.140 local terms energy: -175.080837 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 11.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -478.981640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.981640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.059015 (E_RNA) where: Base-Base interactions energy: -329.900 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.113 local terms energy: -154.046036 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -487.870146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.870146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.562277 (E_RNA) where: Base-Base interactions energy: -323.837 where: short stacking energy: -137.105 Base-Backbone interact. energy: -1.298 local terms energy: -163.427090 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -410.001410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.001410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.531921 (E_RNA) where: Base-Base interactions energy: -271.998 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.029 local terms energy: -138.504897 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -448.091732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.091732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.167425 (E_RNA) where: Base-Base interactions energy: -317.619 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.231 local terms energy: -136.317549 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -393.727754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.727754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.739837 (E_RNA) where: Base-Base interactions energy: -266.456 where: short stacking energy: -118.879 Base-Backbone interact. energy: -0.099 local terms energy: -128.185001 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -391.904725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.904725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.452156 (E_RNA) where: Base-Base interactions energy: -269.840 where: short stacking energy: -110.323 Base-Backbone interact. energy: -0.025 local terms energy: -122.587227 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -551.546180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.546180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.241075 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.250 local terms energy: -181.838824 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 9.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -533.601545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.601545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362552 (E_RNA) where: Base-Base interactions energy: -370.533 where: short stacking energy: -174.803 Base-Backbone interact. energy: -0.004 local terms energy: -163.825052 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -54.318 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -519.491380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.491380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.582992 (E_RNA) where: Base-Base interactions energy: -351.895 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.286 local terms energy: -170.401609 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -499.472163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.472163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.464750 (E_RNA) where: Base-Base interactions energy: -337.781 where: short stacking energy: -145.990 Base-Backbone interact. energy: -0.433 local terms energy: -165.251112 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -510.182374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.182374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307538 (E_RNA) where: Base-Base interactions energy: -352.938 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.150 local terms energy: -165.219566 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -494.391009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.391009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.658878 (E_RNA) where: Base-Base interactions energy: -328.829 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.052 local terms energy: -165.778577 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -421.347649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.347649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.710949 (E_RNA) where: Base-Base interactions energy: -283.246 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.367 local terms energy: -139.097445 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -406.201179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.201179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.483864 (E_RNA) where: Base-Base interactions energy: -259.379 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.919 local terms energy: -146.185303 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -437.506213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.506213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.126161 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -130.216 Base-Backbone interact. energy: 0.504 local terms energy: -133.949606 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -405.015048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.015048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.666778 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.498 local terms energy: -134.659211 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -557.390585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.948431 (E_RNA) where: Base-Base interactions energy: -368.274 where: short stacking energy: -178.395 Base-Backbone interact. energy: -0.496 local terms energy: -189.178654 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -546.857207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.857207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.102988 (E_RNA) where: Base-Base interactions energy: -373.725 where: short stacking energy: -181.534 Base-Backbone interact. energy: -0.119 local terms energy: -182.258771 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -502.117305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.117305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.043436 (E_RNA) where: Base-Base interactions energy: -354.316 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.247 local terms energy: -153.480020 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -520.241563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.635681 (E_RNA) where: Base-Base interactions energy: -364.361 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.361 local terms energy: -158.913807 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -506.858926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.858926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.398826 (E_RNA) where: Base-Base interactions energy: -347.454 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.060 local terms energy: -159.884001 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -505.639004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.639004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.883224 (E_RNA) where: Base-Base interactions energy: -349.021 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.618 local terms energy: -161.244628 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -457.304827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.304827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.514289 (E_RNA) where: Base-Base interactions energy: -307.591 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.669 local terms energy: -149.254206 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -417.242439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.242439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.555141 (E_RNA) where: Base-Base interactions energy: -271.283 where: short stacking energy: -126.495 Base-Backbone interact. energy: 0.445 local terms energy: -146.717829 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -434.072803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.072803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.716400 (E_RNA) where: Base-Base interactions energy: -297.381 where: short stacking energy: -137.261 Base-Backbone interact. energy: -0.296 local terms energy: -141.039585 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -400.290303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.290303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.535804 (E_RNA) where: Base-Base interactions energy: -268.107 where: short stacking energy: -124.690 Base-Backbone interact. energy: -0.264 local terms energy: -134.164788 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -551.677195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.413998 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.088 local terms energy: -188.367583 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -562.167937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.143968 (E_RNA) where: Base-Base interactions energy: -391.274 where: short stacking energy: -178.634 Base-Backbone interact. energy: -0.064 local terms energy: -179.806439 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -54.231 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -517.651978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.008919 (E_RNA) where: Base-Base interactions energy: -350.820 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.420 local terms energy: -171.769086 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -516.822295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.822295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.711899 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -163.783 Base-Backbone interact. energy: -1.349 local terms energy: -170.506253 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -53.079 Dist. restrs. and SS energy: 4.890 (S_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: 457 Temperature: 1.100000 Total energy: -535.294931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.294931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.738916 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.105 local terms energy: -177.802343 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -488.253488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.253488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.855805 (E_RNA) where: Base-Base interactions energy: -341.861 where: short stacking energy: -145.463 Base-Backbone interact. energy: -1.193 local terms energy: -153.802412 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 8.602 (S_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: 457 Temperature: 1.200000 Total energy: -423.889040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.889040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.161136 (E_RNA) where: Base-Base interactions energy: -279.381 where: short stacking energy: -121.139 Base-Backbone interact. energy: -0.175 local terms energy: -144.605330 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -450.646852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.646852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.540949 (E_RNA) where: Base-Base interactions energy: -303.864 where: short stacking energy: -140.763 Base-Backbone interact. energy: 0.382 local terms energy: -152.059275 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -390.585499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.585499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.750616 (E_RNA) where: Base-Base interactions energy: -254.046 where: short stacking energy: -113.958 Base-Backbone interact. energy: -0.791 local terms energy: -135.913098 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -400.667552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.290932 (E_RNA) where: Base-Base interactions energy: -266.173 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.387 local terms energy: -135.730989 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -551.522086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919026 (E_RNA) where: Base-Base interactions energy: -369.402 where: short stacking energy: -166.755 Base-Backbone interact. energy: -2.144 local terms energy: -180.372774 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -533.625861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.625861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.094988 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.889 local terms energy: -169.576032 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -527.016554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.016554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.259217 (E_RNA) where: Base-Base interactions energy: -366.524 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.048 local terms energy: -166.687819 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -494.703024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.703024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.149298 (E_RNA) where: Base-Base interactions energy: -332.284 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.267 local terms energy: -165.598999 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -509.217452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345760 (E_RNA) where: Base-Base interactions energy: -337.693 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.028 local terms energy: -171.624112 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -500.657377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.657377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897592 (E_RNA) where: Base-Base interactions energy: -339.696 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.192 local terms energy: -170.009679 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -463.257445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.257445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349049 (E_RNA) where: Base-Base interactions energy: -327.278 where: short stacking energy: -134.455 Base-Backbone interact. energy: -0.287 local terms energy: -141.784410 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -397.066237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.066237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.476943 (E_RNA) where: Base-Base interactions energy: -266.633 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.396 local terms energy: -130.448690 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -382.526326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.526326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.016636 (E_RNA) where: Base-Base interactions energy: -248.140 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.434 local terms energy: -134.442675 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -367.649647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.649647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.762448 (E_RNA) where: Base-Base interactions energy: -256.976 where: short stacking energy: -108.006 Base-Backbone interact. energy: -1.581 local terms energy: -111.204802 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -545.224133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.324753 (E_RNA) where: Base-Base interactions energy: -359.348 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.503 local terms energy: -186.472779 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -544.403213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.403213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109931 (E_RNA) where: Base-Base interactions energy: -364.198 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.228 local terms energy: -185.684277 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -525.260803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.260803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.516854 (E_RNA) where: Base-Base interactions energy: -364.823 where: short stacking energy: -171.079 Base-Backbone interact. energy: 1.118 local terms energy: -169.812597 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -518.625810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.625810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.332781 (E_RNA) where: Base-Base interactions energy: -352.598 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.602 local terms energy: -169.133271 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -492.095600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.095600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.344810 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.376 local terms energy: -159.227823 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -461.312313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.312313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.590940 (E_RNA) where: Base-Base interactions energy: -314.779 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.017 local terms energy: -153.795033 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -487.891516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.891516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.665881 (E_RNA) where: Base-Base interactions energy: -349.514 where: short stacking energy: -158.757 Base-Backbone interact. energy: 0.417 local terms energy: -151.568150 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 12.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -404.342044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.342044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.591683 (E_RNA) where: Base-Base interactions energy: -273.429 where: short stacking energy: -114.727 Base-Backbone interact. energy: 1.138 local terms energy: -134.300565 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -439.171877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.171877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.287315 (E_RNA) where: Base-Base interactions energy: -285.958 where: short stacking energy: -126.511 Base-Backbone interact. energy: -0.835 local terms energy: -153.493880 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -379.334765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.334765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.560173 (E_RNA) where: Base-Base interactions energy: -259.656 where: short stacking energy: -111.555 Base-Backbone interact. energy: 2.259 local terms energy: -123.163949 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -571.767873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.767873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.929658 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -175.794 Base-Backbone interact. energy: -1.301 local terms energy: -178.336557 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -544.690095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.690095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611359 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -176.455 Base-Backbone interact. energy: -0.728 local terms energy: -185.612355 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -53.660 Dist. restrs. and SS energy: 5.921 (S_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: 460 Temperature: 1.000000 Total energy: -530.434503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.434503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.664004 (E_RNA) where: Base-Base interactions energy: -356.682 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.014 local terms energy: -179.967204 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -520.727634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.727634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.448451 (E_RNA) where: Base-Base interactions energy: -355.105 where: short stacking energy: -162.171 Base-Backbone interact. energy: 0.023 local terms energy: -176.366093 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -479.528786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.528786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.858553 (E_RNA) where: Base-Base interactions energy: -320.769 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.004 local terms energy: -167.085439 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -482.730194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.730194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.652694 (E_RNA) where: Base-Base interactions energy: -327.505 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.136 local terms energy: -164.011769 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -444.390995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.390995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.430139 (E_RNA) where: Base-Base interactions energy: -302.694 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.406 local terms energy: -151.330166 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 10.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -419.592009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.592009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.871511 (E_RNA) where: Base-Base interactions energy: -269.555 where: short stacking energy: -120.355 Base-Backbone interact. energy: -1.292 local terms energy: -149.024861 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -414.211826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.211826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.355216 (E_RNA) where: Base-Base interactions energy: -278.119 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.331 local terms energy: -136.905039 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -387.470700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.470700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.332874 (E_RNA) where: Base-Base interactions energy: -269.612 where: short stacking energy: -111.595 Base-Backbone interact. energy: 6.259 local terms energy: -124.980331 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -552.157052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497752 (E_RNA) where: Base-Base interactions energy: -385.836 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.783 local terms energy: -165.879109 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -545.568405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.568405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.825891 (E_RNA) where: Base-Base interactions energy: -364.867 where: short stacking energy: -175.149 Base-Backbone interact. energy: -0.291 local terms energy: -185.668322 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -525.243768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.243768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.991706 (E_RNA) where: Base-Base interactions energy: -354.072 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.792 local terms energy: -175.127188 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 4.748 (S_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: 461 Temperature: 1.050000 Total energy: -515.468378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.468378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.922087 (E_RNA) where: Base-Base interactions energy: -362.048 where: short stacking energy: -162.214 Base-Backbone interact. energy: 0.395 local terms energy: -163.268564 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -465.802937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601794 (E_RNA) where: Base-Base interactions energy: -320.332 where: short stacking energy: -136.926 Base-Backbone interact. energy: -0.319 local terms energy: -152.950258 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -469.501576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.501576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.812039 (E_RNA) where: Base-Base interactions energy: -324.098 where: short stacking energy: -140.459 Base-Backbone interact. energy: 0.186 local terms energy: -153.899222 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -427.961371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.961371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.386870 (E_RNA) where: Base-Base interactions energy: -296.181 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.794 local terms energy: -140.411995 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -434.080593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.080593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.479589 (E_RNA) where: Base-Base interactions energy: -289.601 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.132 local terms energy: -144.747297 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -391.834364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.834364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.022672 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -108.126 Base-Backbone interact. energy: 0.418 local terms energy: -130.037882 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -383.877306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.877306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.840145 (E_RNA) where: Base-Base interactions energy: -256.401 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.308 local terms energy: -130.131095 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -546.762835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.762835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517258 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.993 local terms energy: -172.877173 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -534.756161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.756161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.305845 (E_RNA) where: Base-Base interactions energy: -365.797 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.168 local terms energy: -172.340583 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -526.485374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.485374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.061560 (E_RNA) where: Base-Base interactions energy: -362.959 where: short stacking energy: -169.069 Base-Backbone interact. energy: -1.013 local terms energy: -166.090294 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 3.576 (S_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: 462 Temperature: 1.050000 Total energy: -521.746593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.746593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.611547 (E_RNA) where: Base-Base interactions energy: -360.415 where: short stacking energy: -177.457 Base-Backbone interact. energy: 0.678 local terms energy: -170.874375 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 8.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -463.753395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.753395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.744297 (E_RNA) where: Base-Base interactions energy: -317.543 where: short stacking energy: -128.273 Base-Backbone interact. energy: -0.628 local terms energy: -152.573021 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 6.991 (S_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: -475.223556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.223556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.533575 (E_RNA) where: Base-Base interactions energy: -333.083 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.315 local terms energy: -149.134723 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -451.000115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.000115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.325992 (E_RNA) where: Base-Base interactions energy: -310.658 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.687 local terms energy: -140.981003 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -475.132039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.132039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.861921 (E_RNA) where: Base-Base interactions energy: -325.024 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.538 local terms energy: -155.300651 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -409.992994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.992994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.959635 (E_RNA) where: Base-Base interactions energy: -266.841 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.266 local terms energy: -143.852831 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -408.576668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.576668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.317745 (E_RNA) where: Base-Base interactions energy: -276.294 where: short stacking energy: -127.637 Base-Backbone interact. energy: -0.080 local terms energy: -132.944224 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -559.863199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.863199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099857 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.892 local terms energy: -178.282894 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -544.753057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.852958 (E_RNA) where: Base-Base interactions energy: -371.231 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.861 local terms energy: -176.760567 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -53.989 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -533.446170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.082491 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.998 local terms energy: -170.883043 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -489.037685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.037685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.708822 (E_RNA) where: Base-Base interactions energy: -324.020 where: short stacking energy: -155.484 Base-Backbone interact. energy: -1.081 local terms energy: -172.607963 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -514.729001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.729001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.949271 (E_RNA) where: Base-Base interactions energy: -352.304 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.815 local terms energy: -171.830196 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -474.187289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.187289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.277714 (E_RNA) where: Base-Base interactions energy: -325.308 where: short stacking energy: -143.057 Base-Backbone interact. energy: -0.197 local terms energy: -156.773031 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -421.412261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.412261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.176894 (E_RNA) where: Base-Base interactions energy: -261.413 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.660 local terms energy: -160.103926 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -450.814447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.814447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.831412 (E_RNA) where: Base-Base interactions energy: -312.065 where: short stacking energy: -130.388 Base-Backbone interact. energy: -0.391 local terms energy: -148.375081 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -445.911512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.911512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.927676 (E_RNA) where: Base-Base interactions energy: -303.930 where: short stacking energy: -133.613 Base-Backbone interact. energy: 2.668 local terms energy: -146.665904 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -388.807336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.807336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.070668 (E_RNA) where: Base-Base interactions energy: -255.704 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.658 local terms energy: -132.708899 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -558.967724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.091868 (E_RNA) where: Base-Base interactions energy: -373.202 where: short stacking energy: -182.829 Base-Backbone interact. energy: -0.894 local terms energy: -188.995676 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -541.049939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.049939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.324301 (E_RNA) where: Base-Base interactions energy: -363.621 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.809 local terms energy: -176.895027 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -543.373998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.373998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817518 (E_RNA) where: Base-Base interactions energy: -364.842 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.038 local terms energy: -182.937603 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -496.696290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.696290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.142835 (E_RNA) where: Base-Base interactions energy: -338.488 where: short stacking energy: -162.254 Base-Backbone interact. energy: -1.248 local terms energy: -165.406287 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -479.731112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.731112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.903597 (E_RNA) where: Base-Base interactions energy: -326.497 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.332 local terms energy: -158.074224 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -499.596703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.596703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.046256 (E_RNA) where: Base-Base interactions energy: -345.616 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.102 local terms energy: -163.327748 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -456.248572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.582886 (E_RNA) where: Base-Base interactions energy: -305.107 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.153 local terms energy: -157.323215 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -441.159478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.159478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.839064 (E_RNA) where: Base-Base interactions energy: -298.511 where: short stacking energy: -124.878 Base-Backbone interact. energy: -0.534 local terms energy: -142.794853 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -436.435565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.435565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.356806 (E_RNA) where: Base-Base interactions energy: -300.969 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.048 local terms energy: -139.339454 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. 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: -397.597073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.597073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.415752 (E_RNA) where: Base-Base interactions energy: -258.380 where: short stacking energy: -99.871 Base-Backbone interact. energy: -0.459 local terms energy: -139.576626 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -549.052542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.052542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759167 (E_RNA) where: Base-Base interactions energy: -378.734 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.103 local terms energy: -173.921566 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -540.651141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088032 (E_RNA) where: Base-Base interactions energy: -372.281 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.795 local terms energy: -173.011807 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -55.031 Dist. restrs. and SS energy: 5.437 (S_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: 465 Temperature: 1.000000 Total energy: -526.997125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.997125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.620710 (E_RNA) where: Base-Base interactions energy: -352.450 where: short stacking energy: -157.770 Base-Backbone interact. energy: -1.134 local terms energy: -174.036872 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -500.958834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.958834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.516612 (E_RNA) where: Base-Base interactions energy: -336.835 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.475 local terms energy: -172.206510 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 8.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -469.775767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.775767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.655260 (E_RNA) where: Base-Base interactions energy: -314.083 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.385 local terms energy: -160.187102 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 4.879 (S_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: 465 Temperature: 1.150000 Total energy: -494.204029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.204029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052159 (E_RNA) where: Base-Base interactions energy: -334.112 where: short stacking energy: -161.877 Base-Backbone interact. energy: 0.139 local terms energy: -169.079279 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -495.873072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.873072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.846552 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.667 local terms energy: -161.940880 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -467.620539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.620539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.242765 (E_RNA) where: Base-Base interactions energy: -314.469 where: short stacking energy: -135.061 Base-Backbone interact. energy: -1.110 local terms energy: -152.663439 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -399.759450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.759450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.003400 (E_RNA) where: Base-Base interactions energy: -270.000 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.229 local terms energy: -129.773578 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -392.838107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.838107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.330401 (E_RNA) where: Base-Base interactions energy: -262.868 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.350 local terms energy: -130.112613 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -537.656194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.656194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756119 (E_RNA) where: Base-Base interactions energy: -354.082 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.266 local terms energy: -188.408858 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 5.100 (S_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: 466 Temperature: 0.950000 Total energy: -540.368051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.368051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254099 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.260 local terms energy: -168.905588 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 3.886 (S_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: 466 Temperature: 1.000000 Total energy: -526.975309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.975309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.326415 (E_RNA) where: Base-Base interactions energy: -366.811 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.555 local terms energy: -159.960547 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -509.946865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.946865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.777053 (E_RNA) where: Base-Base interactions energy: -341.835 where: short stacking energy: -155.787 Base-Backbone interact. energy: -1.161 local terms energy: -174.780655 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -488.622706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.622706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.064831 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.489 local terms energy: -154.530554 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 10.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -488.914082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.914082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.472240 (E_RNA) where: Base-Base interactions energy: -332.088 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.666 local terms energy: -161.717478 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -455.739381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.739381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.170891 (E_RNA) where: Base-Base interactions energy: -298.597 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.260 local terms energy: -157.313330 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -439.265630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.265630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.003645 (E_RNA) where: Base-Base interactions energy: -308.981 where: short stacking energy: -126.358 Base-Backbone interact. energy: -0.526 local terms energy: -138.497020 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -381.771399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.771399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.830754 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.048 local terms energy: -127.219384 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -399.395268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.395268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.991916 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -115.318 Base-Backbone interact. energy: 1.544 local terms energy: -135.682667 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -552.584400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413048 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.809 local terms energy: -187.049763 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -54.035 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -536.020264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.020264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545220 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.129 local terms energy: -174.339745 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -531.155030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.155030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.274408 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.166 local terms energy: -169.308622 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -508.268960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.268960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.681712 (E_RNA) where: Base-Base interactions energy: -345.890 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.305 local terms energy: -174.486574 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -494.135747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.135747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.534445 (E_RNA) where: Base-Base interactions energy: -339.834 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.896 local terms energy: -161.805398 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -479.705707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.705707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.510955 (E_RNA) where: Base-Base interactions energy: -324.916 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.274 local terms energy: -160.320075 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 5.805 (S_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: 467 Temperature: 1.200000 Total energy: -476.297444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.297444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.988410 (E_RNA) where: Base-Base interactions energy: -313.199 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.285 local terms energy: -163.505189 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -411.641769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.641769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.624973 (E_RNA) where: Base-Base interactions energy: -267.008 where: short stacking energy: -120.966 Base-Backbone interact. energy: -1.587 local terms energy: -144.029945 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -457.767580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.767580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.585882 (E_RNA) where: Base-Base interactions energy: -308.101 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.253 local terms energy: -152.232213 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -403.058859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.058859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.552448 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -128.261 Base-Backbone interact. energy: -0.263 local terms energy: -138.620971 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -553.551360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.551360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.350608 (E_RNA) where: Base-Base interactions energy: -376.181 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.691 local terms energy: -180.479134 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -522.527576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.733009 (E_RNA) where: Base-Base interactions energy: -348.057 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.559 local terms energy: -174.117548 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -530.273616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.273616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923283 (E_RNA) where: Base-Base interactions energy: -350.715 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.707 local terms energy: -186.501838 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -519.216453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.216453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.959847 (E_RNA) where: Base-Base interactions energy: -362.937 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.213 local terms energy: -162.809796 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -506.525285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.525285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150590 (E_RNA) where: Base-Base interactions energy: -359.711 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.066 local terms energy: -154.373854 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 7.625 (S_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: 468 Temperature: 1.150000 Total energy: -477.386832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.386832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.334417 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -143.603 Base-Backbone interact. energy: -2.093 local terms energy: -158.384427 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -445.793956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.793956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.415173 (E_RNA) where: Base-Base interactions energy: -300.407 where: short stacking energy: -138.332 Base-Backbone interact. energy: 0.530 local terms energy: -147.537602 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -419.984075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.984075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.308024 (E_RNA) where: Base-Base interactions energy: -289.498 where: short stacking energy: -130.508 Base-Backbone interact. energy: -0.594 local terms energy: -131.215965 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -448.271929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.271929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.579464 (E_RNA) where: Base-Base interactions energy: -329.803 where: short stacking energy: -132.562 Base-Backbone interact. energy: 0.970 local terms energy: -125.746132 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -392.185447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.438407 (E_RNA) where: Base-Base interactions energy: -259.845 where: short stacking energy: -105.597 Base-Backbone interact. energy: -0.948 local terms energy: -136.645384 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -557.691816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.378544 (E_RNA) where: Base-Base interactions energy: -384.683 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.964 local terms energy: -174.731538 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -55.734 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -522.743467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.743467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.334389 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.982 local terms energy: -155.448815 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -528.443009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.443009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.975083 (E_RNA) where: Base-Base interactions energy: -360.109 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.302 local terms energy: -176.564221 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -515.016466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.016466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499792 (E_RNA) where: Base-Base interactions energy: -350.490 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.186 local terms energy: -170.823599 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -478.135086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.135086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.375057 (E_RNA) where: Base-Base interactions energy: -327.601 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.904 local terms energy: -155.870346 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 6.240 (S_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: 469 Temperature: 1.150000 Total energy: -465.963576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.963576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.112755 (E_RNA) where: Base-Base interactions energy: -309.957 where: short stacking energy: -138.403 Base-Backbone interact. energy: -0.217 local terms energy: -160.939135 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 5.149 (S_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: 469 Temperature: 1.200000 Total energy: -480.491743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.491743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.689458 (E_RNA) where: Base-Base interactions energy: -344.618 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.521 local terms energy: -139.550965 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -427.545799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.545799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.745736 (E_RNA) where: Base-Base interactions energy: -294.060 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.406 local terms energy: -140.279567 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -37.838 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: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -401.846669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.846669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.892856 (E_RNA) where: Base-Base interactions energy: -270.567 where: short stacking energy: -129.940 Base-Backbone interact. energy: 0.734 local terms energy: -133.059651 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -376.685988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.685988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.979173 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -105.008 Base-Backbone interact. energy: -1.190 local terms energy: -126.167197 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -555.218593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102174 (E_RNA) where: Base-Base interactions energy: -374.362 where: short stacking energy: -172.183 Base-Backbone interact. energy: 0.088 local terms energy: -185.828749 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -530.107675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.107675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.891360 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.299 local terms energy: -158.899741 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -527.350019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.350019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.969179 (E_RNA) where: Base-Base interactions energy: -356.888 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.926 local terms energy: -173.155148 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -502.427477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.427477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.065812 (E_RNA) where: Base-Base interactions energy: -356.340 where: short stacking energy: -165.775 Base-Backbone interact. energy: 0.178 local terms energy: -155.904254 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 9.638 (S_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: 470 Temperature: 1.100000 Total energy: -508.335848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.335848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.991449 (E_RNA) where: Base-Base interactions energy: -338.558 where: short stacking energy: -151.037 Base-Backbone interact. energy: -1.465 local terms energy: -171.968426 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 3.656 (S_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: 470 Temperature: 1.150000 Total energy: -471.581767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.581767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.840938 (E_RNA) where: Base-Base interactions energy: -306.596 where: short stacking energy: -141.276 Base-Backbone interact. energy: -1.166 local terms energy: -174.079606 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -484.861714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.861714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.876479 (E_RNA) where: Base-Base interactions energy: -342.280 where: short stacking energy: -146.119 Base-Backbone interact. energy: 0.123 local terms energy: -150.719272 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 8.015 (S_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: 470 Temperature: 1.250000 Total energy: -462.930214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.930214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.584911 (E_RNA) where: Base-Base interactions energy: -309.930 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.068 local terms energy: -157.587352 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 4.655 (S_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: 470 Temperature: 1.300000 Total energy: -398.800884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.800884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.902364 (E_RNA) where: Base-Base interactions energy: -263.216 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.448 local terms energy: -136.238168 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -367.634258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.634258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.554782 (E_RNA) where: Base-Base interactions energy: -237.758 where: short stacking energy: -105.870 Base-Backbone interact. energy: -0.619 local terms energy: -134.177611 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -554.346167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.346167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092795 (E_RNA) where: Base-Base interactions energy: -374.435 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.321 local terms energy: -185.336506 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: 5.747 (S_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: 471 Temperature: 0.950000 Total energy: -537.502170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.502170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.172699 (E_RNA) where: Base-Base interactions energy: -370.677 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.392 local terms energy: -172.104249 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 5.671 (S_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: 471 Temperature: 1.000000 Total energy: -548.881908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.943155 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.172 local terms energy: -178.648318 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -511.116126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.116126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.125234 (E_RNA) where: Base-Base interactions energy: -358.012 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.887 local terms energy: -157.225951 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -523.303481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.303481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378332 (E_RNA) where: Base-Base interactions energy: -354.592 where: short stacking energy: -175.033 Base-Backbone interact. energy: -0.110 local terms energy: -178.676251 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 10.075 (S_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: 471 Temperature: 1.150000 Total energy: -497.019169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.019169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.660339 (E_RNA) where: Base-Base interactions energy: -335.594 where: short stacking energy: -148.658 Base-Backbone interact. energy: 0.368 local terms energy: -167.435111 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -461.118421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.118421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.021110 (E_RNA) where: Base-Base interactions energy: -327.933 where: short stacking energy: -150.681 Base-Backbone interact. energy: 2.717 local terms energy: -144.805022 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 8.903 (S_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: 471 Temperature: 1.250000 Total energy: -414.186207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.186207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.832250 (E_RNA) where: Base-Base interactions energy: -276.538 where: short stacking energy: -129.634 Base-Backbone interact. energy: -0.361 local terms energy: -138.932517 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 1.646 (S_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: 471 Temperature: 1.300000 Total energy: -447.092656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.092656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.346375 (E_RNA) where: Base-Base interactions energy: -299.235 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.014 local terms energy: -160.097359 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 12.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -357.860316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.860316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.058192 (E_RNA) where: Base-Base interactions energy: -233.323 where: short stacking energy: -103.295 Base-Backbone interact. energy: -0.272 local terms energy: -130.463155 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -541.745868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.745868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618312 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.116 local terms energy: -169.645256 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -542.879472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963037 (E_RNA) where: Base-Base interactions energy: -370.915 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.493 local terms energy: -181.555287 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 10.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -542.843115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.843115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.117685 (E_RNA) where: Base-Base interactions energy: -358.515 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.030 local terms energy: -184.572259 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -506.697320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.697320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.803785 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.183 local terms energy: -156.221511 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -505.646801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.646801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.945633 (E_RNA) where: Base-Base interactions energy: -351.986 where: short stacking energy: -168.453 Base-Backbone interact. energy: -1.214 local terms energy: -160.746547 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -457.869830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.869830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.067659 (E_RNA) where: Base-Base interactions energy: -325.655 where: short stacking energy: -132.263 Base-Backbone interact. energy: 0.221 local terms energy: -138.633594 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -444.006842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.006842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.259206 (E_RNA) where: Base-Base interactions energy: -290.380 where: short stacking energy: -140.356 Base-Backbone interact. energy: 1.290 local terms energy: -155.168924 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -443.815597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.815597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.843436 (E_RNA) where: Base-Base interactions energy: -311.695 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.249 local terms energy: -139.898836 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -365.090342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.090342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.386284 (E_RNA) where: Base-Base interactions energy: -243.610 where: short stacking energy: -106.439 Base-Backbone interact. energy: 0.117 local terms energy: -124.893532 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -425.760983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.760983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.558264 (E_RNA) where: Base-Base interactions energy: -301.071 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.687 local terms energy: -129.799973 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -546.875365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.875365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058627 (E_RNA) where: Base-Base interactions energy: -369.519 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.266 local terms energy: -181.273541 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -549.263470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.263470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669794 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -173.418 Base-Backbone interact. energy: 0.307 local terms energy: -172.009038 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -529.298126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.298126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.725792 (E_RNA) where: Base-Base interactions energy: -359.594 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.120 local terms energy: -178.012095 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: 8.428 (S_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: 473 Temperature: 1.050000 Total energy: -515.249987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.249987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.179825 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -171.590 Base-Backbone interact. energy: 0.231 local terms energy: -167.812773 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -484.542130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.542130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.619056 (E_RNA) where: Base-Base interactions energy: -327.222 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.159 local terms energy: -162.237506 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -452.435162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.435162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.684127 (E_RNA) where: Base-Base interactions energy: -307.971 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.998 local terms energy: -148.715089 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -460.675499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.675499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.263522 (E_RNA) where: Base-Base interactions energy: -306.459 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.879 local terms energy: -153.925532 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -396.884746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.439168 (E_RNA) where: Base-Base interactions energy: -254.080 where: short stacking energy: -109.823 Base-Backbone interact. energy: 0.454 local terms energy: -147.812619 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -435.226371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.226371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.004976 (E_RNA) where: Base-Base interactions energy: -302.002 where: short stacking energy: -122.700 Base-Backbone interact. energy: -0.602 local terms energy: -136.401459 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 3.779 (S_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: 473 Temperature: 1.350000 Total energy: -373.020063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.020063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.351738 (E_RNA) where: Base-Base interactions energy: -240.369 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.322 local terms energy: -138.660414 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -559.894807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.894807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.262399 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.583 local terms energy: -185.528729 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -544.043314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.043314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.350457 (E_RNA) where: Base-Base interactions energy: -374.956 where: short stacking energy: -176.633 Base-Backbone interact. energy: -0.887 local terms energy: -172.507582 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -526.001138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.926156 (E_RNA) where: Base-Base interactions energy: -352.579 where: short stacking energy: -170.473 Base-Backbone interact. energy: -0.737 local terms energy: -182.610132 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 9.925 (S_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: 474 Temperature: 1.050000 Total energy: -519.522659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.522659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598464 (E_RNA) where: Base-Base interactions energy: -351.874 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.396 local terms energy: -173.328312 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -511.715065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.715065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.020775 (E_RNA) where: Base-Base interactions energy: -334.720 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.153 local terms energy: -181.147695 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -468.126617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.126617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.631048 (E_RNA) where: Base-Base interactions energy: -328.786 where: short stacking energy: -149.835 Base-Backbone interact. energy: -1.810 local terms energy: -145.035114 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -436.276941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.276941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.049371 (E_RNA) where: Base-Base interactions energy: -287.365 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.291 local terms energy: -150.393589 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -392.199285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.199285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.332745 (E_RNA) where: Base-Base interactions energy: -254.694 where: short stacking energy: -123.979 Base-Backbone interact. energy: -1.009 local terms energy: -139.630369 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 3.133 (S_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: 474 Temperature: 1.300000 Total energy: -385.159562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.159562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.549428 (E_RNA) where: Base-Base interactions energy: -265.157 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.195 local terms energy: -126.197428 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -382.959954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.959954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.279559 (E_RNA) where: Base-Base interactions energy: -261.532 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.358 local terms energy: -121.390073 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -562.221413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.362739 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -184.335 Base-Backbone interact. energy: -0.094 local terms energy: -173.756879 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -537.121517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.121517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.590113 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.008 local terms energy: -174.749451 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -535.932939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.932939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.551191 (E_RNA) where: Base-Base interactions energy: -364.245 where: short stacking energy: -178.510 Base-Backbone interact. energy: -0.055 local terms energy: -176.250901 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -54.181 Dist. restrs. and SS energy: 4.618 (S_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: 475 Temperature: 1.050000 Total energy: -502.722884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.722884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.542747 (E_RNA) where: Base-Base interactions energy: -342.292 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.865 local terms energy: -163.386169 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -513.393580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.393580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.882611 (E_RNA) where: Base-Base interactions energy: -352.924 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.763 local terms energy: -166.196277 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -460.757030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.757030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.144611 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.144 local terms energy: -139.799833 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -468.313194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.313194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.899554 (E_RNA) where: Base-Base interactions energy: -316.007 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.205 local terms energy: -152.687651 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -447.315060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.315060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.685881 (E_RNA) where: Base-Base interactions energy: -319.372 where: short stacking energy: -152.333 Base-Backbone interact. energy: 0.132 local terms energy: -136.446502 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -388.457530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.457530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.590889 (E_RNA) where: Base-Base interactions energy: -255.972 where: short stacking energy: -109.243 Base-Backbone interact. energy: 0.084 local terms energy: -133.703203 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -377.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.629863 (E_RNA) where: Base-Base interactions energy: -245.950 where: short stacking energy: -102.713 Base-Backbone interact. energy: 1.139 local terms energy: -133.818356 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -557.459766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.687151 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -180.499 Base-Backbone interact. energy: -0.037 local terms energy: -181.801829 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -559.499748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068580 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -169.944 Base-Backbone interact. energy: 0.226 local terms energy: -175.292999 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -531.065885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.065885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892916 (E_RNA) where: Base-Base interactions energy: -353.236 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.521 local terms energy: -182.135952 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -529.958395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.958395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.426730 (E_RNA) where: Base-Base interactions energy: -361.163 where: short stacking energy: -164.645 Base-Backbone interact. energy: 0.780 local terms energy: -175.043878 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -530.188478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.188478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219760 (E_RNA) where: Base-Base interactions energy: -360.541 where: short stacking energy: -176.606 Base-Backbone interact. energy: 0.552 local terms energy: -178.230436 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 8.031 (S_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: 476 Temperature: 1.150000 Total energy: -499.403332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.403332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.944664 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.217 local terms energy: -166.992924 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -446.094397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.094397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.642809 (E_RNA) where: Base-Base interactions energy: -305.436 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.105 local terms energy: -148.101668 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -445.497697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.497697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.004296 (E_RNA) where: Base-Base interactions energy: -289.188 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.221 local terms energy: -156.595254 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -415.739145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.739145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.300172 (E_RNA) where: Base-Base interactions energy: -271.916 where: short stacking energy: -126.278 Base-Backbone interact. energy: -1.586 local terms energy: -142.798002 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -390.308953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.308953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.590437 (E_RNA) where: Base-Base interactions energy: -256.047 where: short stacking energy: -112.923 Base-Backbone interact. energy: -1.083 local terms energy: -134.460961 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -547.621195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.621195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.041212 (E_RNA) where: Base-Base interactions energy: -368.594 where: short stacking energy: -184.673 Base-Backbone interact. energy: -0.128 local terms energy: -184.319126 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -545.970765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.970765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862673 (E_RNA) where: Base-Base interactions energy: -377.844 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.495 local terms energy: -168.523566 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -535.332802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538963 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.658 local terms energy: -181.672273 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -528.021763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.021763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233856 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.410 local terms energy: -171.879830 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -491.493262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.441149 (E_RNA) where: Base-Base interactions energy: -331.822 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.374 local terms energy: -167.245629 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -483.110357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.110357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.736475 (E_RNA) where: Base-Base interactions energy: -325.563 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.084 local terms energy: -164.089664 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 6.626 (S_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: 477 Temperature: 1.200000 Total energy: -468.660008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.660008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.202233 (E_RNA) where: Base-Base interactions energy: -318.624 where: short stacking energy: -155.255 Base-Backbone interact. energy: 1.298 local terms energy: -156.876137 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 5.542 (S_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: 477 Temperature: 1.250000 Total energy: -440.980518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.980518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.544502 (E_RNA) where: Base-Base interactions energy: -295.052 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.676 local terms energy: -146.816554 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -421.562039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.562039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.067169 (E_RNA) where: Base-Base interactions energy: -272.249 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.397 local terms energy: -149.420568 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -401.609666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.609666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.350275 (E_RNA) where: Base-Base interactions energy: -263.949 where: short stacking energy: -116.482 Base-Backbone interact. energy: 0.205 local terms energy: -138.605896 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -544.900726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.999410 (E_RNA) where: Base-Base interactions energy: -384.573 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.568 local terms energy: -160.858119 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -533.356972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.356972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.559692 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.850 local terms energy: -174.553775 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -520.336812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728585 (E_RNA) where: Base-Base interactions energy: -356.396 where: short stacking energy: -146.305 Base-Backbone interact. energy: 0.246 local terms energy: -169.578497 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 5.392 (S_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: 478 Temperature: 1.050000 Total energy: -518.704895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.732108 (E_RNA) where: Base-Base interactions energy: -351.714 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.578 local terms energy: -174.439692 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -55.621 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -508.620055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.620055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.303411 (E_RNA) where: Base-Base interactions energy: -368.396 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.014 local terms energy: -145.892986 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -471.833937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.833937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.015877 (E_RNA) where: Base-Base interactions energy: -323.507 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.762 local terms energy: -154.746844 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -442.025101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.025101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.710796 (E_RNA) where: Base-Base interactions energy: -295.060 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.280 local terms energy: -147.370244 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -458.369794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.369794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.849014 (E_RNA) where: Base-Base interactions energy: -304.964 where: short stacking energy: -137.669 Base-Backbone interact. energy: 0.861 local terms energy: -159.746007 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -406.399101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.399101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.459633 (E_RNA) where: Base-Base interactions energy: -274.198 where: short stacking energy: -123.099 Base-Backbone interact. energy: 0.491 local terms energy: -134.752469 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -393.224074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.224074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.915826 (E_RNA) where: Base-Base interactions energy: -269.276 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.505 local terms energy: -125.135536 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -548.464120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.464120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.750177 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.101 local terms energy: -182.682549 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -551.936662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.418089 (E_RNA) where: Base-Base interactions energy: -368.284 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.883 local terms energy: -187.250561 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -540.439041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.121026 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.085 local terms energy: -177.810677 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 7.682 (S_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: 479 Temperature: 1.050000 Total energy: -510.093516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.799763 (E_RNA) where: Base-Base interactions energy: -346.610 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.017 local terms energy: -172.172952 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -491.897838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.897838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.098130 (E_RNA) where: Base-Base interactions energy: -329.703 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.806 local terms energy: -170.589383 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 9.200 (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: 479 Temperature: 1.150000 Total energy: -442.884966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.884966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.330471 (E_RNA) where: Base-Base interactions energy: -290.369 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.918 local terms energy: -152.043666 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -476.167497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.167497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.381813 (E_RNA) where: Base-Base interactions energy: -322.896 where: short stacking energy: -151.622 Base-Backbone interact. energy: -1.351 local terms energy: -160.135389 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -397.777580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.777580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.386612 (E_RNA) where: Base-Base interactions energy: -273.420 where: short stacking energy: -126.051 Base-Backbone interact. energy: -1.651 local terms energy: -123.316279 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -424.924384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.924384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.698733 (E_RNA) where: Base-Base interactions energy: -298.091 where: short stacking energy: -123.148 Base-Backbone interact. energy: -0.569 local terms energy: -131.038513 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -387.060704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.060704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.639266 (E_RNA) where: Base-Base interactions energy: -273.773 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.287 local terms energy: -113.578741 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -566.068644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.068644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272761 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -176.863 Base-Backbone interact. energy: 0.170 local terms energy: -187.390065 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -542.198671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.198671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637097 (E_RNA) where: Base-Base interactions energy: -368.087 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.964 local terms energy: -173.585158 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -512.324087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.324087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.327342 (E_RNA) where: Base-Base interactions energy: -350.182 where: short stacking energy: -157.024 Base-Backbone interact. energy: 0.573 local terms energy: -169.718031 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 7.003 (S_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: 480 Temperature: 1.050000 Total energy: -505.092021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.155433 (E_RNA) where: Base-Base interactions energy: -346.956 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.409 local terms energy: -168.790490 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 11.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -497.776196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.776196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.554850 (E_RNA) where: Base-Base interactions energy: -344.886 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.691 local terms energy: -159.977008 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -446.839181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.839181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.271526 (E_RNA) where: Base-Base interactions energy: -298.931 where: short stacking energy: -132.748 Base-Backbone interact. energy: -1.091 local terms energy: -148.250431 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -452.153349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.153349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.974549 (E_RNA) where: Base-Base interactions energy: -310.710 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.067 local terms energy: -148.197879 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -406.501918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.501918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.640683 (E_RNA) where: Base-Base interactions energy: -266.258 where: short stacking energy: -120.072 Base-Backbone interact. energy: 2.290 local terms energy: -142.672026 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -439.363451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.363451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.994507 (E_RNA) where: Base-Base interactions energy: -308.716 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.381 local terms energy: -135.897832 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -378.777706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.777706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693508 (E_RNA) where: Base-Base interactions energy: -247.717 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.221 local terms energy: -131.755869 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -545.346134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.346134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928840 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.169 local terms energy: -175.198441 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -543.738002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.738002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.084801 (E_RNA) where: Base-Base interactions energy: -362.314 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.065 local terms energy: -181.706162 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -529.675279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.675279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.823257 (E_RNA) where: Base-Base interactions energy: -382.321 where: short stacking energy: -152.483 Base-Backbone interact. energy: -1.084 local terms energy: -154.418154 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -487.744738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.744738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.032879 (E_RNA) where: Base-Base interactions energy: -324.627 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.919 local terms energy: -169.487201 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -504.448579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.448579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.319488 (E_RNA) where: Base-Base interactions energy: -345.666 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.137 local terms energy: -167.516608 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -483.296955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.296955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.561068 (E_RNA) where: Base-Base interactions energy: -338.497 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.232 local terms energy: -153.831458 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -467.859502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.859502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.944783 (E_RNA) where: Base-Base interactions energy: -306.194 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.602 local terms energy: -161.148500 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -430.301749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.301749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.981979 (E_RNA) where: Base-Base interactions energy: -288.171 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.122 local terms energy: -145.688777 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -429.590079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.590079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.888110 (E_RNA) where: Base-Base interactions energy: -283.611 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.388 local terms energy: -145.888817 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -375.654713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.654713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278973 (E_RNA) where: Base-Base interactions energy: -248.595 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.271 local terms energy: -127.413055 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -547.300821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174884 (E_RNA) where: Base-Base interactions energy: -371.762 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.980 local terms energy: -175.432596 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -549.971925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.165179 (E_RNA) where: Base-Base interactions energy: -372.024 where: short stacking energy: -185.635 Base-Backbone interact. energy: -0.323 local terms energy: -180.817575 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -55.220 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -519.275621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.275621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.964756 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -159.658 Base-Backbone interact. energy: -1.903 local terms energy: -167.556716 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -493.436977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.436977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.796181 (E_RNA) where: Base-Base interactions energy: -332.482 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.271 local terms energy: -169.043993 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -488.524057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.524057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.724008 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.245 local terms energy: -166.348765 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -507.350018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.350018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.422496 (E_RNA) where: Base-Base interactions energy: -354.666 where: short stacking energy: -164.654 Base-Backbone interact. energy: 0.198 local terms energy: -162.954378 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -454.114204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.114204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.326664 (E_RNA) where: Base-Base interactions energy: -310.839 where: short stacking energy: -134.061 Base-Backbone interact. energy: -0.154 local terms energy: -143.333579 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -412.885973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.885973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.790896 (E_RNA) where: Base-Base interactions energy: -284.572 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.885 local terms energy: -131.333818 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -415.290281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.290281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.254821 (E_RNA) where: Base-Base interactions energy: -269.416 where: short stacking energy: -116.771 Base-Backbone interact. energy: 0.171 local terms energy: -147.010493 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -381.508202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.508202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.004349 (E_RNA) where: Base-Base interactions energy: -243.870 where: short stacking energy: -99.556 Base-Backbone interact. energy: -0.885 local terms energy: -140.249578 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -552.429624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986687 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.069 local terms energy: -173.805586 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -545.943990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.943990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631466 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.755 local terms energy: -170.293950 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -519.452941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.452941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.595938 (E_RNA) where: Base-Base interactions energy: -353.644 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.325 local terms energy: -174.626438 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 9.143 (S_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: 483 Temperature: 1.050000 Total energy: -489.066176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.066176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.614630 (E_RNA) where: Base-Base interactions energy: -327.790 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.070 local terms energy: -168.754802 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -482.602513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.602513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.864518 (E_RNA) where: Base-Base interactions energy: -333.084 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.456 local terms energy: -155.324171 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -492.219659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.219659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027984 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.180 local terms energy: -157.249076 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -476.564829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.564829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.291189 (E_RNA) where: Base-Base interactions energy: -325.966 where: short stacking energy: -138.290 Base-Backbone interact. energy: 0.786 local terms energy: -157.111591 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -431.598515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.598515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.667875 (E_RNA) where: Base-Base interactions energy: -294.666 where: short stacking energy: -130.048 Base-Backbone interact. energy: -1.600 local terms energy: -139.401968 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -400.502537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.502537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.575785 (E_RNA) where: Base-Base interactions energy: -280.783 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.407 local terms energy: -120.385570 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -376.973623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.973623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.480153 (E_RNA) where: Base-Base interactions energy: -265.691 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.106 local terms energy: -112.682401 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -555.737236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.737236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195204 (E_RNA) where: Base-Base interactions energy: -377.826 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.063 local terms energy: -178.305535 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -555.696778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.696778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471659 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -170.546 Base-Backbone interact. energy: -1.094 local terms energy: -176.841734 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -516.775091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.775091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.257990 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.220 local terms energy: -163.775168 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 9.483 (S_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: 484 Temperature: 1.050000 Total energy: -486.945638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.945638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.490939 (E_RNA) where: Base-Base interactions energy: -323.186 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.861 local terms energy: -170.444015 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -510.068712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.068712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.232591 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.694 local terms energy: -154.809061 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -480.182629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.182629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.468789 (E_RNA) where: Base-Base interactions energy: -325.371 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.513 local terms energy: -163.585292 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -475.316862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.316862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.008949 (E_RNA) where: Base-Base interactions energy: -332.727 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.335 local terms energy: -150.947169 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -450.489250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.489250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.768571 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.070 local terms energy: -147.361568 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -395.679982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.679982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.003974 (E_RNA) where: Base-Base interactions energy: -252.752 where: short stacking energy: -105.718 Base-Backbone interact. energy: -0.268 local terms energy: -142.983987 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -382.679125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.679125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060104 (E_RNA) where: Base-Base interactions energy: -257.873 where: short stacking energy: -106.962 Base-Backbone interact. energy: -0.728 local terms energy: -124.459191 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -556.668531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.668531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871224 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -178.293 Base-Backbone interact. energy: -0.434 local terms energy: -170.120929 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -529.621049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.621049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.027433 (E_RNA) where: Base-Base interactions energy: -358.931 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.282 local terms energy: -178.814507 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 8.406 (S_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: 485 Temperature: 1.000000 Total energy: -521.969277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504090 (E_RNA) where: Base-Base interactions energy: -350.360 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.287 local terms energy: -171.856998 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -512.676824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.676824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929091 (E_RNA) where: Base-Base interactions energy: -357.164 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.916 local terms energy: -161.849341 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -460.015940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.015940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.624955 (E_RNA) where: Base-Base interactions energy: -303.264 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.672 local terms energy: -166.689439 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 10.609 (S_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: 485 Temperature: 1.150000 Total energy: -495.952840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.952840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203531 (E_RNA) where: Base-Base interactions energy: -338.983 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.749 local terms energy: -166.472021 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -448.147312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.147312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.557935 (E_RNA) where: Base-Base interactions energy: -294.387 where: short stacking energy: -138.505 Base-Backbone interact. energy: -1.102 local terms energy: -160.069863 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -465.347061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.347061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486726 (E_RNA) where: Base-Base interactions energy: -313.444 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.067 local terms energy: -156.975953 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -393.126835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.126835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.657677 (E_RNA) where: Base-Base interactions energy: -275.886 where: short stacking energy: -114.438 Base-Backbone interact. energy: -0.254 local terms energy: -118.517747 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -397.433905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.433905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.853759 (E_RNA) where: Base-Base interactions energy: -264.650 where: short stacking energy: -109.570 Base-Backbone interact. energy: -1.389 local terms energy: -132.814432 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -535.486521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.486521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.258737 (E_RNA) where: Base-Base interactions energy: -365.706 where: short stacking energy: -167.065 Base-Backbone interact. energy: -1.544 local terms energy: -176.008571 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 7.772 (S_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: 486 Temperature: 0.950000 Total energy: -544.481060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.481060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.022283 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.066 local terms energy: -171.960763 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -523.416907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.416907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.687398 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.030 local terms energy: -177.644443 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -523.838256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.838256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796860 (E_RNA) where: Base-Base interactions energy: -355.541 where: short stacking energy: -166.773 Base-Backbone interact. energy: 0.997 local terms energy: -177.252703 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 7.959 (S_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: 486 Temperature: 1.100000 Total energy: -476.526793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.526793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.760247 (E_RNA) where: Base-Base interactions energy: -317.413 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.507 local terms energy: -167.839988 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -458.198854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.198854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.285609 (E_RNA) where: Base-Base interactions energy: -321.371 where: short stacking energy: -143.097 Base-Backbone interact. energy: -1.563 local terms energy: -148.351111 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 13.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -478.093683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.972714 (E_RNA) where: Base-Base interactions energy: -325.496 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.616 local terms energy: -152.860426 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -439.002464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.002464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.357181 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.565 local terms energy: -146.198057 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -406.845800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.845800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.651027 (E_RNA) where: Base-Base interactions energy: -268.392 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.858 local terms energy: -138.400962 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -397.216396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.216396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.093834 (E_RNA) where: Base-Base interactions energy: -266.907 where: short stacking energy: -120.665 Base-Backbone interact. energy: -1.046 local terms energy: -130.141035 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -542.711188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.711188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.917281 (E_RNA) where: Base-Base interactions energy: -378.681 where: short stacking energy: -166.252 Base-Backbone interact. energy: 1.021 local terms energy: -174.257798 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 9.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -536.562145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.562145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961275 (E_RNA) where: Base-Base interactions energy: -349.785 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.087 local terms energy: -187.088499 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -529.368659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.835997 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -160.881 Base-Backbone interact. energy: 0.103 local terms energy: -162.215391 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -533.712379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.712379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.344973 (E_RNA) where: Base-Base interactions energy: -369.380 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.087 local terms energy: -168.877818 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -53.588 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -491.183263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.183263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712681 (E_RNA) where: Base-Base interactions energy: -335.127 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.059 local terms energy: -167.526356 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -502.128864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.128864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.891091 (E_RNA) where: Base-Base interactions energy: -342.238 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.021 local terms energy: -162.632001 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -459.146369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.823583 (E_RNA) where: Base-Base interactions energy: -326.695 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.795 local terms energy: -144.333122 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 12.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -442.925065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.925065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.655159 (E_RNA) where: Base-Base interactions energy: -299.322 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.996 local terms energy: -143.337775 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -400.922472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.922472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.221848 (E_RNA) where: Base-Base interactions energy: -263.741 where: short stacking energy: -117.662 Base-Backbone interact. energy: -0.200 local terms energy: -141.281133 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -392.160857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.160857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.705319 (E_RNA) where: Base-Base interactions energy: -276.636 where: short stacking energy: -104.686 Base-Backbone interact. energy: -1.028 local terms energy: -120.040943 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -542.823736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.823736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.682908 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.538 local terms energy: -172.193548 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -549.493237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.493237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578106 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -180.370 Base-Backbone interact. energy: -0.870 local terms energy: -173.524264 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -533.396209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.396209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.688982 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.693 local terms energy: -175.869729 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -506.181722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848926 (E_RNA) where: Base-Base interactions energy: -333.900 where: short stacking energy: -150.024 Base-Backbone interact. energy: -0.094 local terms energy: -175.854730 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -55.986 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -498.763852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706120 (E_RNA) where: Base-Base interactions energy: -340.813 where: short stacking energy: -159.032 Base-Backbone interact. energy: 0.243 local terms energy: -162.136422 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 3.942 (S_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: 488 Temperature: 1.150000 Total energy: -478.330571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.330571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.593864 (E_RNA) where: Base-Base interactions energy: -337.348 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.747 local terms energy: -148.498655 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -454.739867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.739867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.027180 (E_RNA) where: Base-Base interactions energy: -303.174 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.176 local terms energy: -151.676493 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -447.178980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.178980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.751156 (E_RNA) where: Base-Base interactions energy: -305.517 where: short stacking energy: -137.609 Base-Backbone interact. energy: -0.162 local terms energy: -149.071607 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -399.319500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.319500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.623813 (E_RNA) where: Base-Base interactions energy: -269.972 where: short stacking energy: -124.953 Base-Backbone interact. energy: -0.178 local terms energy: -129.473807 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -422.483901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.483901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.201499 (E_RNA) where: Base-Base interactions energy: -287.890 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.415 local terms energy: -136.896557 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -552.726322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387493 (E_RNA) where: Base-Base interactions energy: -384.392 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.269 local terms energy: -174.726261 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 6.661 (S_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: 489 Temperature: 0.950000 Total energy: -537.909897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430656 (E_RNA) where: Base-Base interactions energy: -361.232 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.648 local terms energy: -181.551163 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 5.521 (S_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: 489 Temperature: 1.000000 Total energy: -531.187402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.187402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.110305 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.019 local terms energy: -169.087949 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -536.399850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.789374 (E_RNA) where: Base-Base interactions energy: -365.535 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.131 local terms energy: -176.122662 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -509.051942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.051942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.208040 (E_RNA) where: Base-Base interactions energy: -353.178 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.146 local terms energy: -158.883908 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -475.384075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.384075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.130551 (E_RNA) where: Base-Base interactions energy: -337.281 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.132 local terms energy: -145.717829 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 7.746 (S_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: 489 Temperature: 1.200000 Total energy: -455.159504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.159504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.853988 (E_RNA) where: Base-Base interactions energy: -315.480 where: short stacking energy: -129.894 Base-Backbone interact. energy: -0.769 local terms energy: -139.605510 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -449.464989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.464989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.940867 (E_RNA) where: Base-Base interactions energy: -312.348 where: short stacking energy: -147.325 Base-Backbone interact. energy: 2.807 local terms energy: -150.400409 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -407.235007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.235007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.372010 (E_RNA) where: Base-Base interactions energy: -280.611 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.465 local terms energy: -128.295917 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -394.250937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.250937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.448466 (E_RNA) where: Base-Base interactions energy: -253.335 where: short stacking energy: -114.005 Base-Backbone interact. energy: -0.442 local terms energy: -143.671046 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -555.537724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653613 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -168.423 Base-Backbone interact. energy: -1.510 local terms energy: -175.019998 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -550.881313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.881313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.232503 (E_RNA) where: Base-Base interactions energy: -378.708 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.209 local terms energy: -180.316042 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -524.440526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.440526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.405605 (E_RNA) where: Base-Base interactions energy: -355.450 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.145 local terms energy: -172.811032 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 3.965 (S_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: 490 Temperature: 1.050000 Total energy: -525.334472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.334472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.612214 (E_RNA) where: Base-Base interactions energy: -351.946 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.363 local terms energy: -173.303903 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -498.173108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.173108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.992020 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.881 local terms energy: -163.801432 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -452.579562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.579562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.326391 (E_RNA) where: Base-Base interactions energy: -300.965 where: short stacking energy: -125.078 Base-Backbone interact. energy: 0.076 local terms energy: -159.437152 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 7.747 (S_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: 490 Temperature: 1.200000 Total energy: -464.183560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.183560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.952926 (E_RNA) where: Base-Base interactions energy: -328.513 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.488 local terms energy: -146.952147 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -452.284104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.284104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.934417 (E_RNA) where: Base-Base interactions energy: -317.608 where: short stacking energy: -129.836 Base-Backbone interact. energy: 0.100 local terms energy: -135.426457 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -434.751961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.751961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.778585 (E_RNA) where: Base-Base interactions energy: -297.644 where: short stacking energy: -133.864 Base-Backbone interact. energy: -1.334 local terms energy: -142.800383 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -409.185111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.185111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.826441 (E_RNA) where: Base-Base interactions energy: -277.365 where: short stacking energy: -129.251 Base-Backbone interact. energy: -0.694 local terms energy: -131.767064 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -565.498614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.498614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579685 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -176.708 Base-Backbone interact. energy: -0.243 local terms energy: -190.374353 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -555.665468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.930704 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -180.033 Base-Backbone interact. energy: 0.196 local terms energy: -184.707542 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -532.521216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.521216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.477208 (E_RNA) where: Base-Base interactions energy: -360.743 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.310 local terms energy: -174.423997 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -533.341136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.341136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403596 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -173.687 Base-Backbone interact. energy: -1.473 local terms energy: -166.875825 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -509.336215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.336215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.802510 (E_RNA) where: Base-Base interactions energy: -341.029 where: short stacking energy: -158.690 Base-Backbone interact. energy: 0.096 local terms energy: -169.869222 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 1.466 (S_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: 491 Temperature: 1.150000 Total energy: -477.582639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.603963 (E_RNA) where: Base-Base interactions energy: -335.912 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.678 local terms energy: -153.014201 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 12.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -420.074475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.074475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.710756 (E_RNA) where: Base-Base interactions energy: -288.061 where: short stacking energy: -131.002 Base-Backbone interact. energy: 0.643 local terms energy: -138.292842 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -465.436727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.436727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.675466 (E_RNA) where: Base-Base interactions energy: -320.144 where: short stacking energy: -131.049 Base-Backbone interact. energy: -0.516 local terms energy: -145.015950 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -406.386018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.386018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.041778 (E_RNA) where: Base-Base interactions energy: -273.736 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.610 local terms energy: -133.695443 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -394.223103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.223103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.293702 (E_RNA) where: Base-Base interactions energy: -266.304 where: short stacking energy: -129.886 Base-Backbone interact. energy: -0.689 local terms energy: -127.300652 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -556.770548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673151 (E_RNA) where: Base-Base interactions energy: -366.449 where: short stacking energy: -182.137 Base-Backbone interact. energy: -0.491 local terms energy: -195.732747 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 5.903 (S_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: 492 Temperature: 0.950000 Total energy: -539.443469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.443469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.433753 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -178.890 Base-Backbone interact. energy: -0.093 local terms energy: -176.688152 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 8.990 (S_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: 492 Temperature: 1.000000 Total energy: -531.055715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.175019 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -175.422 Base-Backbone interact. energy: -0.075 local terms energy: -173.016457 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -538.595248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.595248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.971609 (E_RNA) where: Base-Base interactions energy: -372.144 where: short stacking energy: -174.175 Base-Backbone interact. energy: -0.405 local terms energy: -172.422992 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -486.939918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.939918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523106 (E_RNA) where: Base-Base interactions energy: -341.989 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.699 local terms energy: -154.834811 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -522.563836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.563836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.951023 (E_RNA) where: Base-Base interactions energy: -348.069 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.072 local terms energy: -174.809332 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -453.853343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.853343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.157034 (E_RNA) where: Base-Base interactions energy: -289.665 where: short stacking energy: -125.196 Base-Backbone interact. energy: -0.082 local terms energy: -164.409902 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -434.008978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.008978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.832078 (E_RNA) where: Base-Base interactions energy: -312.017 where: short stacking energy: -138.393 Base-Backbone interact. energy: -0.288 local terms energy: -131.526314 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -430.607779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.607779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.031313 (E_RNA) where: Base-Base interactions energy: -284.408 where: short stacking energy: -132.247 Base-Backbone interact. energy: 0.331 local terms energy: -147.954483 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -395.255515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.255515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.567760 (E_RNA) where: Base-Base interactions energy: -263.113 where: short stacking energy: -109.892 Base-Backbone interact. energy: -0.652 local terms energy: -131.803219 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -546.049499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003339 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.294 local terms energy: -174.460944 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 2.954 (S_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: 493 Temperature: 0.950000 Total energy: -539.521691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.521691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.873246 (E_RNA) where: Base-Base interactions energy: -374.184 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.788 local terms energy: -171.900985 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -536.029059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.029059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.227347 (E_RNA) where: Base-Base interactions energy: -362.215 where: short stacking energy: -179.727 Base-Backbone interact. energy: 1.100 local terms energy: -181.112344 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -505.667584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.667584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.102825 (E_RNA) where: Base-Base interactions energy: -341.222 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.192 local terms energy: -168.688543 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -490.470206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.470206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.026545 (E_RNA) where: Base-Base interactions energy: -325.907 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.066 local terms energy: -169.052902 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -496.146703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.146703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.281348 (E_RNA) where: Base-Base interactions energy: -334.087 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.004 local terms energy: -163.190709 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -440.185195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.185195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.553489 (E_RNA) where: Base-Base interactions energy: -298.818 where: short stacking energy: -136.718 Base-Backbone interact. energy: -0.327 local terms energy: -141.408042 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -439.719702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.719702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.068532 (E_RNA) where: Base-Base interactions energy: -303.874 where: short stacking energy: -125.202 Base-Backbone interact. energy: -0.275 local terms energy: -146.919212 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 11.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -410.573409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.573409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.725440 (E_RNA) where: Base-Base interactions energy: -279.182 where: short stacking energy: -122.937 Base-Backbone interact. energy: -1.442 local terms energy: -131.100931 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -412.100688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.100688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.097287 (E_RNA) where: Base-Base interactions energy: -276.459 where: short stacking energy: -120.888 Base-Backbone interact. energy: -0.149 local terms energy: -136.488564 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -567.205773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.799560 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -175.686 Base-Backbone interact. energy: -0.048 local terms energy: -186.660932 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: 7.594 (S_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: 494 Temperature: 0.950000 Total energy: -559.471613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.471613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793571 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.806 local terms energy: -180.847020 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -534.722788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.722788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.944732 (E_RNA) where: Base-Base interactions energy: -351.715 where: short stacking energy: -176.702 Base-Backbone interact. energy: -1.387 local terms energy: -187.843016 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -474.979675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.227041 (E_RNA) where: Base-Base interactions energy: -324.648 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.414 local terms energy: -155.164339 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -495.066098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.066098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.684846 (E_RNA) where: Base-Base interactions energy: -336.187 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.143 local terms energy: -164.355186 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 5.619 (S_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: 494 Temperature: 1.150000 Total energy: -480.572314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.572314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.433616 (E_RNA) where: Base-Base interactions energy: -317.883 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.753 local terms energy: -162.797402 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -452.632177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.632177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.057143 (E_RNA) where: Base-Base interactions energy: -304.711 where: short stacking energy: -137.708 Base-Backbone interact. energy: 0.207 local terms energy: -159.552751 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 11.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -434.128757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.128757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.779833 (E_RNA) where: Base-Base interactions energy: -286.126 where: short stacking energy: -124.790 Base-Backbone interact. energy: -0.701 local terms energy: -147.952900 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -424.195031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.195031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.575128 (E_RNA) where: Base-Base interactions energy: -274.365 where: short stacking energy: -121.399 Base-Backbone interact. energy: -0.425 local terms energy: -149.785368 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -398.949740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.949740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.532543 (E_RNA) where: Base-Base interactions energy: -249.958 where: short stacking energy: -107.217 Base-Backbone interact. energy: -0.235 local terms energy: -149.338756 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -559.321186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.321186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692737 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -178.717 Base-Backbone interact. energy: -0.075 local terms energy: -186.981077 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 8.372 (S_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: 495 Temperature: 0.950000 Total energy: -521.428758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.428758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.282701 (E_RNA) where: Base-Base interactions energy: -362.097 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.232 local terms energy: -165.953221 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -538.514214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.514214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773733 (E_RNA) where: Base-Base interactions energy: -355.692 where: short stacking energy: -160.367 Base-Backbone interact. energy: 0.890 local terms energy: -187.971210 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -500.334608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.334608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.468312 (E_RNA) where: Base-Base interactions energy: -336.473 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.542 local terms energy: -173.453545 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -481.057639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.057639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.460399 (E_RNA) where: Base-Base interactions energy: -327.515 where: short stacking energy: -123.387 Base-Backbone interact. energy: -0.022 local terms energy: -158.923768 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -459.023502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.522651 (E_RNA) where: Base-Base interactions energy: -322.583 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.539 local terms energy: -148.400369 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 12.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -451.240219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.240219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.589251 (E_RNA) where: Base-Base interactions energy: -297.934 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.960 local terms energy: -152.694954 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -413.769531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.769531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.818191 (E_RNA) where: Base-Base interactions energy: -268.928 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.467 local terms energy: -145.423087 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -405.133236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.133236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.844784 (E_RNA) where: Base-Base interactions energy: -272.680 where: short stacking energy: -114.808 Base-Backbone interact. energy: -0.199 local terms energy: -133.965847 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -389.627342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.627342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.083050 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -113.664 Base-Backbone interact. energy: -0.573 local terms energy: -139.504477 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -553.124357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.124357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.212421 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.684 local terms energy: -184.008172 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -531.744984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.744984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.710171 (E_RNA) where: Base-Base interactions energy: -356.913 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.014 local terms energy: -182.783182 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -54.558 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -531.858764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.858764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732227 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.515 local terms energy: -168.050063 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -512.742913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.742913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.381584 (E_RNA) where: Base-Base interactions energy: -352.112 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.182 local terms energy: -169.087598 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 8.639 (S_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: 496 Temperature: 1.100000 Total energy: -464.355874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.355874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.849066 (E_RNA) where: Base-Base interactions energy: -318.885 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.666 local terms energy: -151.297989 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -462.853289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.853289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.880954 (E_RNA) where: Base-Base interactions energy: -320.516 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.476 local terms energy: -147.889032 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -437.410135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.410135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.969074 (E_RNA) where: Base-Base interactions energy: -291.135 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.283 local terms energy: -146.550882 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -416.800772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.800772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.108859 (E_RNA) where: Base-Base interactions energy: -267.357 where: short stacking energy: -116.274 Base-Backbone interact. energy: -1.563 local terms energy: -148.188638 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -391.604377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.604377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.670658 (E_RNA) where: Base-Base interactions energy: -266.012 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.171 local terms energy: -125.486961 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -401.424466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.424466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.495972 (E_RNA) where: Base-Base interactions energy: -277.002 where: short stacking energy: -120.030 Base-Backbone interact. energy: -1.710 local terms energy: -124.784139 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -556.203044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.203044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928504 (E_RNA) where: Base-Base interactions energy: -383.312 where: short stacking energy: -173.531 Base-Backbone interact. energy: -0.100 local terms energy: -181.516077 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 8.725 (S_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: 497 Temperature: 0.950000 Total energy: -552.597052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211082 (E_RNA) where: Base-Base interactions energy: -370.362 where: short stacking energy: -182.121 Base-Backbone interact. energy: -0.048 local terms energy: -185.800977 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 3.614 (S_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: 497 Temperature: 1.000000 Total energy: -536.569440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.569440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.123093 (E_RNA) where: Base-Base interactions energy: -367.187 where: short stacking energy: -157.892 Base-Backbone interact. energy: -1.158 local terms energy: -176.778585 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 8.554 (S_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: 497 Temperature: 1.050000 Total energy: -517.812030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.812030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.162841 (E_RNA) where: Base-Base interactions energy: -354.270 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.682 local terms energy: -170.211416 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -497.535643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.535643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.649072 (E_RNA) where: Base-Base interactions energy: -343.902 where: short stacking energy: -160.746 Base-Backbone interact. energy: 0.008 local terms energy: -158.754325 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 5.113 (S_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: 497 Temperature: 1.150000 Total energy: -482.638915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.638915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.867416 (E_RNA) where: Base-Base interactions energy: -329.245 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.071 local terms energy: -158.551227 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -415.651983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.651983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.119822 (E_RNA) where: Base-Base interactions energy: -289.926 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.354 local terms energy: -125.840305 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -425.796255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.796255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.213596 (E_RNA) where: Base-Base interactions energy: -290.672 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.505 local terms energy: -135.037071 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -399.551562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.551562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.838278 (E_RNA) where: Base-Base interactions energy: -290.145 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.030 local terms energy: -110.663443 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -386.938264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.938264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.337568 (E_RNA) where: Base-Base interactions energy: -258.497 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.532 local terms energy: -135.308452 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -560.914935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.966525 (E_RNA) where: Base-Base interactions energy: -391.444 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.022 local terms energy: -179.500854 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -536.686967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.686967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603709 (E_RNA) where: Base-Base interactions energy: -365.680 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.066 local terms energy: -174.857813 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -541.001866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117709 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.081 local terms energy: -182.648711 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -511.962385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.962385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.574204 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -157.389 Base-Backbone interact. energy: 1.185 local terms energy: -173.938060 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -490.533960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.533960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.455306 (E_RNA) where: Base-Base interactions energy: -333.903 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.251 local terms energy: -161.300808 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -472.625348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.625348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.263958 (E_RNA) where: Base-Base interactions energy: -332.531 where: short stacking energy: -134.377 Base-Backbone interact. energy: 2.086 local terms energy: -145.818144 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -433.510148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.510148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.296782 (E_RNA) where: Base-Base interactions energy: -287.413 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.375 local terms energy: -146.509502 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -414.612862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.612862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.349893 (E_RNA) where: Base-Base interactions energy: -284.237 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.478 local terms energy: -130.634820 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -394.351994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.351994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.462420 (E_RNA) where: Base-Base interactions energy: -260.184 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.143 local terms energy: -134.135399 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -421.242888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.242888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.281297 (E_RNA) where: Base-Base interactions energy: -290.943 where: short stacking energy: -123.014 Base-Backbone interact. energy: 0.361 local terms energy: -131.698921 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -552.374573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.374573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.262224 (E_RNA) where: Base-Base interactions energy: -384.444 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.795 local terms energy: -175.023887 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -544.538644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.926438 (E_RNA) where: Base-Base interactions energy: -367.976 where: short stacking energy: -187.658 Base-Backbone interact. energy: -0.071 local terms energy: -185.878990 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -58.759 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -531.115902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.115902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.592841 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.234 local terms energy: -168.460663 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -490.031000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.031000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.195507 (E_RNA) where: Base-Base interactions energy: -340.585 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.328 local terms energy: -153.283085 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -497.916286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.916286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.002580 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.576 local terms energy: -157.032029 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -488.963239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.963239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.121013 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -152.894 Base-Backbone interact. energy: 0.506 local terms energy: -166.750656 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -425.501071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.501071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.120348 (E_RNA) where: Base-Base interactions energy: -278.067 where: short stacking energy: -124.813 Base-Backbone interact. energy: -0.834 local terms energy: -147.219794 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -414.500751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.500751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.824910 (E_RNA) where: Base-Base interactions energy: -278.492 where: short stacking energy: -125.136 Base-Backbone interact. energy: 0.324 local terms energy: -138.657397 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -391.122647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.122647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.311081 (E_RNA) where: Base-Base interactions energy: -264.779 where: short stacking energy: -123.345 Base-Backbone interact. energy: 1.386 local terms energy: -128.917868 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -407.245875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.245875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.429563 (E_RNA) where: Base-Base interactions energy: -271.968 where: short stacking energy: -110.895 Base-Backbone interact. energy: -0.527 local terms energy: -134.934648 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -543.504180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865025 (E_RNA) where: Base-Base interactions energy: -367.108 where: short stacking energy: -175.423 Base-Backbone interact. energy: -0.214 local terms energy: -185.543735 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -56.539 Dist. restrs. and SS energy: 9.361 (S_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: 500 Temperature: 0.950000 Total energy: -550.717485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.717485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.674306 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.651 local terms energy: -181.908428 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -505.964327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.964327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.179705 (E_RNA) where: Base-Base interactions energy: -348.676 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.246 local terms energy: -164.257381 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -512.758866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.758866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.229072 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.629 local terms energy: -158.548160 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -500.118664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.118664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.399563 (E_RNA) where: Base-Base interactions energy: -349.371 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.263 local terms energy: -157.765704 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 7.281 (S_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: 500 Temperature: 1.150000 Total energy: -469.816375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.816375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.186210 (E_RNA) where: Base-Base interactions energy: -326.941 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.170 local terms energy: -146.075061 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -422.540161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.540161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.054306 (E_RNA) where: Base-Base interactions energy: -282.358 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.158 local terms energy: -140.539058 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -410.086427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.086427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235875 (E_RNA) where: Base-Base interactions energy: -276.363 where: short stacking energy: -129.677 Base-Backbone interact. energy: -0.426 local terms energy: -134.446506 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -425.896197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.896197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.797213 (E_RNA) where: Base-Base interactions energy: -285.735 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.041 local terms energy: -141.021642 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -389.809978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.809978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.395863 (E_RNA) where: Base-Base interactions energy: -252.998 where: short stacking energy: -118.620 Base-Backbone interact. energy: -0.652 local terms energy: -136.746528 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/rbs-d03d2212_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -543.855810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.855810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.201416 (E_RNA) where: Base-Base interactions energy: -378.543 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.170 local terms energy: -174.489176 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -548.522144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.522144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067910 (E_RNA) where: Base-Base interactions energy: -374.272 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.041 local terms energy: -181.755290 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -536.788890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437946 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -171.091 Base-Backbone interact. energy: -1.122 local terms energy: -175.990588 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -524.212649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.212649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.539819 (E_RNA) where: Base-Base interactions energy: -353.084 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.333 local terms energy: -175.122465 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -500.223200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.223200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348765 (E_RNA) where: Base-Base interactions energy: -344.451 where: short stacking energy: -165.876 Base-Backbone interact. energy: 3.286 local terms energy: -166.184019 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -462.706921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.706921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.822763 (E_RNA) where: Base-Base interactions energy: -319.266 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.581 local terms energy: -148.975928 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -436.184784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.184784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.356705 (E_RNA) where: Base-Base interactions energy: -297.135 where: short stacking energy: -125.933 Base-Backbone interact. energy: 0.695 local terms energy: -142.916932 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -420.059002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.059002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.437968 (E_RNA) where: Base-Base interactions energy: -290.375 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.265 local terms energy: -130.798793 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -410.099856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.099856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.794001 (E_RNA) where: Base-Base interactions energy: -264.890 where: short stacking energy: -113.195 Base-Backbone interact. energy: -0.226 local terms energy: -145.678004 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -404.526443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.526443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.890596 (E_RNA) where: Base-Base interactions energy: -258.997 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.764 local terms energy: -145.129990 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 27972676 moves confirmed later: 31513115 all moves confirmed: 59485791 percent of confirmed moves: 7.435724 current total energy: -502.169304 recalc. total energy: -502.169304 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 27595814 moves confirmed later: 31000477 all moves confirmed: 58596291 percent of confirmed moves: 7.324536 current total energy: -512.684928 recalc. total energy: -512.684928 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 25797267 moves confirmed later: 28604053 all moves confirmed: 54401320 percent of confirmed moves: 6.800165 current total energy: -462.142922 recalc. total energy: -462.142922 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 26798128 moves confirmed later: 29989537 all moves confirmed: 56787665 percent of confirmed moves: 7.098458 current total energy: -447.011581 recalc. total energy: -447.011581 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 28667989 moves confirmed later: 32523429 all moves confirmed: 61191418 percent of confirmed moves: 7.648927 current total energy: -426.908098 recalc. total energy: -426.908098 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 27207751 moves confirmed later: 30428850 all moves confirmed: 57636601 percent of confirmed moves: 7.204575 current total energy: -397.321989 recalc. total energy: -397.321989 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 26022446 moves confirmed later: 28946312 all moves confirmed: 54968758 percent of confirmed moves: 6.871095 current total energy: -415.912658 recalc. total energy: -415.912658 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 29139988 moves confirmed later: 33112935 all moves confirmed: 62252923 percent of confirmed moves: 7.781615 current total energy: -339.547954 recalc. total energy: -339.547954 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 29005345 moves confirmed later: 32941551 all moves confirmed: 61946896 percent of confirmed moves: 7.743362 current total energy: -308.049712 recalc. total energy: -308.049712 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 28231955 moves confirmed later: 31936997 all moves confirmed: 60168952 percent of confirmed moves: 7.521119 current total energy: -348.575260 recalc. total energy: -348.575260 Time of doing 8000000 iterations: 6871.308 seconds