SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_HX6-182a0887/inputs/seq.fa: 1 curr_seq: _AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUACCAGCUUAUUCAAUUAAUCGCAUUACCUUAUACCAGCUUAUUCAAUUGGGAUCCACUGGAGAUAGUAAGUGCAAUCU 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 80 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: 405 n_atoms_counter: 405 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......................(((((((..(((.((((..........(((...)))))))..))))))).)))....._ nucl1: 51, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 50, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 49, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 38, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 37, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 36, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 35, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 33, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 32, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 31, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 28, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 27, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 26, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 25, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 24, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 23, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 22, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 74 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 80.000000 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: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -320.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457776 (E_RNA) where: Base-Base interactions energy: -8.812 where: short stacking energy: -8.812 Base-Backbone interact. energy: -0.000 local terms energy: -311.646116 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -426.590787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.590787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590787 (E_RNA) where: Base-Base interactions energy: -191.691 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.219 local terms energy: -234.681013 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -393.320651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.320651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.320651 (E_RNA) where: Base-Base interactions energy: -179.864 where: short stacking energy: -131.859 Base-Backbone interact. energy: 2.157 local terms energy: -215.613738 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -442.837407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.837407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.637407 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.451 local terms energy: -226.827556 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -338.751205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.751205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.751205 (E_RNA) where: Base-Base interactions energy: -160.715 where: short stacking energy: -122.552 Base-Backbone interact. energy: -1.903 local terms energy: -176.133399 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -382.543318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.543318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.543318 (E_RNA) where: Base-Base interactions energy: -183.034 where: short stacking energy: -115.573 Base-Backbone interact. energy: -0.872 local terms energy: -198.637827 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -319.940976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.940976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.940976 (E_RNA) where: Base-Base interactions energy: -8.923 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.000 local terms energy: -311.017806 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -72.460 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -67.116 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -319.940983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.940983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.940983 (E_RNA) where: Base-Base interactions energy: -8.923 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.000 local terms energy: -311.017806 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -72.460 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -67.116 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -320.878316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.878316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.878316 (E_RNA) where: Base-Base interactions energy: -22.841 where: short stacking energy: -22.841 Base-Backbone interact. energy: -0.000 local terms energy: -298.037188 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -67.224 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -65.176 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -319.978243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.978243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.978243 (E_RNA) where: Base-Base interactions energy: -8.923 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.000 local terms energy: -311.055048 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -72.460 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -67.153 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -319.978253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.978253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.978253 (E_RNA) where: Base-Base interactions energy: -8.923 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.000 local terms energy: -311.055048 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -72.460 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -67.153 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -489.157989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.157989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.157989 (E_RNA) where: Base-Base interactions energy: -235.756 where: short stacking energy: -207.459 Base-Backbone interact. energy: -1.295 local terms energy: -252.106699 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -550.480600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.680600 (E_RNA) where: Base-Base interactions energy: -310.697 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.476 local terms energy: -210.508231 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -405.525248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.525248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.525248 (E_RNA) where: Base-Base interactions energy: -206.258 where: short stacking energy: -129.084 Base-Backbone interact. energy: 0.474 local terms energy: -199.741934 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -414.656064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.656064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.656064 (E_RNA) where: Base-Base interactions energy: -215.914 where: short stacking energy: -92.963 Base-Backbone interact. energy: -1.512 local terms energy: -197.229446 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -323.710958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.710958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.710958 (E_RNA) where: Base-Base interactions energy: -131.033 where: short stacking energy: -115.954 Base-Backbone interact. energy: 0.369 local terms energy: -193.046946 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -359.457176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.457176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.657176 (E_RNA) where: Base-Base interactions energy: -175.491 where: short stacking energy: -97.072 Base-Backbone interact. energy: -1.106 local terms energy: -163.059716 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -303.862311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.862311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.062311 (E_RNA) where: Base-Base interactions energy: -126.260 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.428 local terms energy: -157.373966 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -274.575242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.575242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.575242 (E_RNA) where: Base-Base interactions energy: -118.208 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.334 local terms energy: -157.700523 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -233.126073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.126073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.126073 (E_RNA) where: Base-Base interactions energy: -80.473 where: short stacking energy: -55.602 Base-Backbone interact. energy: -1.372 local terms energy: -151.280927 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: 6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -232.449048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.449048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.449048 (E_RNA) where: Base-Base interactions energy: -74.297 where: short stacking energy: -50.435 Base-Backbone interact. energy: -2.283 local terms energy: -146.868404 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: 5.172 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -621.615140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.615140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815140 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -198.969 Base-Backbone interact. energy: -2.241 local terms energy: -244.671014 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -450.793869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.793869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.793869 (E_RNA) where: Base-Base interactions energy: -221.960 where: short stacking energy: -171.218 Base-Backbone interact. energy: 0.655 local terms energy: -229.489126 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -38.039 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: 4 Temperature: 1.000000 Total energy: -458.249137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.249137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.249137 (E_RNA) where: Base-Base interactions energy: -239.180 where: short stacking energy: -144.251 Base-Backbone interact. energy: 0.441 local terms energy: -219.510010 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -363.718757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.718757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.118757 (E_RNA) where: Base-Base interactions energy: -182.368 where: short stacking energy: -87.930 Base-Backbone interact. energy: 0.055 local terms energy: -177.806155 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -383.806986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.806986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.206986 (E_RNA) where: Base-Base interactions energy: -199.813 where: short stacking energy: -113.712 Base-Backbone interact. energy: 2.543 local terms energy: -164.937840 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -354.780119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.780119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.180119 (E_RNA) where: Base-Base interactions energy: -150.504 where: short stacking energy: -90.273 Base-Backbone interact. energy: -0.578 local terms energy: -173.097561 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -384.458630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.458630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.458630 (E_RNA) where: Base-Base interactions energy: -166.116 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.563 local terms energy: -154.780324 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -339.261323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.261323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.861323 (E_RNA) where: Base-Base interactions energy: -133.403 where: short stacking energy: -84.605 Base-Backbone interact. energy: 2.052 local terms energy: -175.510440 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -236.177943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.177943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.977943 (E_RNA) where: Base-Base interactions energy: -71.936 where: short stacking energy: -57.616 Base-Backbone interact. energy: -0.439 local terms energy: -156.602656 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -262.138219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.138219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.338219 (E_RNA) where: Base-Base interactions energy: -122.482 where: short stacking energy: -69.615 Base-Backbone interact. energy: -1.504 local terms energy: -118.352580 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: 2.294 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -668.858086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.858086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.258086 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.713 local terms energy: -236.361449 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -469.673484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.673484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.673484 (E_RNA) where: Base-Base interactions energy: -255.766 where: short stacking energy: -168.863 Base-Backbone interact. energy: 1.502 local terms energy: -215.409701 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -39.691 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: 5 Temperature: 1.000000 Total energy: -448.172678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.172678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.172678 (E_RNA) where: Base-Base interactions energy: -239.772 where: short stacking energy: -132.397 Base-Backbone interact. energy: -1.970 local terms energy: -206.430874 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -429.171988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.171988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.971988 (E_RNA) where: Base-Base interactions energy: -217.219 where: short stacking energy: -139.396 Base-Backbone interact. energy: 1.344 local terms energy: -197.096792 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -389.417495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.017495 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -113.675 Base-Backbone interact. energy: 1.466 local terms energy: -187.797202 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -455.127694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.527694 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -101.967 Base-Backbone interact. energy: 0.592 local terms energy: -154.194854 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -358.868747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.868747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.268747 (E_RNA) where: Base-Base interactions energy: -168.431 where: short stacking energy: -97.695 Base-Backbone interact. energy: 1.243 local terms energy: -170.080548 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -370.587973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.587973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.387973 (E_RNA) where: Base-Base interactions energy: -178.300 where: short stacking energy: -76.887 Base-Backbone interact. energy: -1.173 local terms energy: -138.914953 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: 6.127 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -273.451926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.451926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.251926 (E_RNA) where: Base-Base interactions energy: -102.213 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.584 local terms energy: -154.455322 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -292.474673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.474673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874673 (E_RNA) where: Base-Base interactions energy: -112.491 where: short stacking energy: -66.354 Base-Backbone interact. energy: -0.668 local terms energy: -157.716237 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -697.420345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.420345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.620345 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -203.370 Base-Backbone interact. energy: 1.121 local terms energy: -258.695911 where: bonds (distance) C4'-P energy: -54.693 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -516.898608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.898608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.898608 (E_RNA) where: Base-Base interactions energy: -302.877 where: short stacking energy: -175.936 Base-Backbone interact. energy: -2.674 local terms energy: -211.347255 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -484.472172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.472172 (E_RNA) where: Base-Base interactions energy: -255.948 where: short stacking energy: -147.045 Base-Backbone interact. energy: -2.258 local terms energy: -208.266815 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -424.550952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.550952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.550952 (E_RNA) where: Base-Base interactions energy: -236.561 where: short stacking energy: -116.980 Base-Backbone interact. energy: 1.112 local terms energy: -189.101142 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -524.739528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.739528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.339528 (E_RNA) where: Base-Base interactions energy: -267.779 where: short stacking energy: -100.830 Base-Backbone interact. energy: -2.102 local terms energy: -186.457936 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -394.590031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.590031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.190031 (E_RNA) where: Base-Base interactions energy: -200.823 where: short stacking energy: -108.309 Base-Backbone interact. energy: 3.288 local terms energy: -173.655493 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -465.879567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.879567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.879567 (E_RNA) where: Base-Base interactions energy: -217.246 where: short stacking energy: -93.911 Base-Backbone interact. energy: -0.341 local terms energy: -176.293310 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -356.671453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.671453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.271453 (E_RNA) where: Base-Base interactions energy: -150.250 where: short stacking energy: -74.441 Base-Backbone interact. energy: 0.509 local terms energy: -156.530663 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -312.744275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.744275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.144275 (E_RNA) where: Base-Base interactions energy: -135.450 where: short stacking energy: -77.916 Base-Backbone interact. energy: 1.538 local terms energy: -157.232092 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -282.944736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.944736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.344736 (E_RNA) where: Base-Base interactions energy: -130.177 where: short stacking energy: -59.869 Base-Backbone interact. energy: 0.343 local terms energy: -131.510711 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: 4.517 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -719.563884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.563884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.363884 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -212.936 Base-Backbone interact. energy: 1.221 local terms energy: -245.165046 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: -61.200 (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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -539.944797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.944797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.144797 (E_RNA) where: Base-Base interactions energy: -294.214 where: short stacking energy: -166.401 Base-Backbone interact. energy: -2.054 local terms energy: -223.877200 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -470.512553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.512553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.512553 (E_RNA) where: Base-Base interactions energy: -258.908 where: short stacking energy: -150.530 Base-Backbone interact. energy: 1.229 local terms energy: -212.833366 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -574.413238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.613238 (E_RNA) where: Base-Base interactions energy: -306.586 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.857 local terms energy: -202.170307 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -412.482303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.482303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.482303 (E_RNA) where: Base-Base interactions energy: -227.439 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.631 local terms energy: -184.412470 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -545.904787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.904787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.704787 (E_RNA) where: Base-Base interactions energy: -287.912 where: short stacking energy: -141.571 Base-Backbone interact. energy: 0.696 local terms energy: -188.488918 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -376.212864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.212864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.412864 (E_RNA) where: Base-Base interactions energy: -182.788 where: short stacking energy: -96.898 Base-Backbone interact. energy: 0.769 local terms energy: -174.393470 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -414.648420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.648420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.248420 (E_RNA) where: Base-Base interactions energy: -186.304 where: short stacking energy: -76.548 Base-Backbone interact. energy: -1.604 local terms energy: -176.339907 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -371.018975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.018975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618975 (E_RNA) where: Base-Base interactions energy: -177.952 where: short stacking energy: -83.615 Base-Backbone interact. energy: -0.069 local terms energy: -142.597966 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -273.653521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.653521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.053521 (E_RNA) where: Base-Base interactions energy: -118.706 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.834 local terms energy: -132.513628 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: 8.341 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -703.409846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.409846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.409846 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -183.957 Base-Backbone interact. energy: -1.101 local terms energy: -251.454888 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: -63.000 (S_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: 8 Temperature: 0.950000 Total energy: -585.226722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.626722 (E_RNA) where: Base-Base interactions energy: -339.446 where: short stacking energy: -180.605 Base-Backbone interact. energy: -1.662 local terms energy: -222.519038 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -617.478283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.478283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278283 (E_RNA) where: Base-Base interactions energy: -333.076 where: short stacking energy: -155.639 Base-Backbone interact. energy: 0.803 local terms energy: -224.005689 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -452.009424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.009424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.009424 (E_RNA) where: Base-Base interactions energy: -254.634 where: short stacking energy: -142.591 Base-Backbone interact. energy: 1.192 local terms energy: -198.567170 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -604.568761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.568761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568761 (E_RNA) where: Base-Base interactions energy: -319.947 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.205 local terms energy: -185.417101 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -378.327715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.327715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.327715 (E_RNA) where: Base-Base interactions energy: -200.860 where: short stacking energy: -116.690 Base-Backbone interact. energy: -1.551 local terms energy: -175.916678 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -483.604052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.604052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.004052 (E_RNA) where: Base-Base interactions energy: -247.647 where: short stacking energy: -107.515 Base-Backbone interact. energy: 0.829 local terms energy: -170.185886 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -350.332345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.332345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.732345 (E_RNA) where: Base-Base interactions energy: -176.069 where: short stacking energy: -84.386 Base-Backbone interact. energy: -2.541 local terms energy: -132.122284 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: 8.121 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -299.833859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.833859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.233859 (E_RNA) where: Base-Base interactions energy: -119.109 where: short stacking energy: -78.529 Base-Backbone interact. energy: 1.454 local terms energy: -160.578720 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -336.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.640785 (E_RNA) where: Base-Base interactions energy: -144.845 where: short stacking energy: -73.738 Base-Backbone interact. energy: -0.139 local terms energy: -146.656966 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -701.806299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.806299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.606299 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -184.159 Base-Backbone interact. energy: -2.613 local terms energy: -232.597502 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -641.549310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.549310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.749310 (E_RNA) where: Base-Base interactions energy: -347.556 where: short stacking energy: -155.676 Base-Backbone interact. energy: 1.019 local terms energy: -230.211627 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -574.749522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149522 (E_RNA) where: Base-Base interactions energy: -337.964 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.722 local terms energy: -214.463228 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -675.829379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.829379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.829379 (E_RNA) where: Base-Base interactions energy: -356.699 where: short stacking energy: -154.965 Base-Backbone interact. energy: 0.687 local terms energy: -220.818075 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -401.252338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.252338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.252338 (E_RNA) where: Base-Base interactions energy: -211.649 where: short stacking energy: -121.234 Base-Backbone interact. energy: 1.559 local terms energy: -191.162718 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -541.669419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269419 (E_RNA) where: Base-Base interactions energy: -278.279 where: short stacking energy: -112.827 Base-Backbone interact. energy: -2.403 local terms energy: -183.587656 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -365.508723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.508723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.308723 (E_RNA) where: Base-Base interactions energy: -196.444 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.430 local terms energy: -161.435662 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -319.884274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.884274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.684274 (E_RNA) where: Base-Base interactions energy: -142.967 where: short stacking energy: -77.679 Base-Backbone interact. energy: -1.144 local terms energy: -141.573206 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: 6.107 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -371.061057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.061057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.661057 (E_RNA) where: Base-Base interactions energy: -191.646 where: short stacking energy: -81.047 Base-Backbone interact. energy: 1.786 local terms energy: -139.801553 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -341.215839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.215839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.015839 (E_RNA) where: Base-Base interactions energy: -163.900 where: short stacking energy: -60.013 Base-Backbone interact. energy: 1.231 local terms energy: -126.347198 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: 14.205 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -681.746576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.746576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.346576 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -196.470 Base-Backbone interact. energy: 0.516 local terms energy: -219.318387 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -670.884762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.884762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.484762 (E_RNA) where: Base-Base interactions energy: -374.246 where: short stacking energy: -191.288 Base-Backbone interact. energy: 0.460 local terms energy: -237.698810 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -701.294168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.294168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.694168 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -152.556 Base-Backbone interact. energy: -1.447 local terms energy: -218.995533 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: -102.600 (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: 10 Temperature: 1.050000 Total energy: -538.067025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.067025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.267025 (E_RNA) where: Base-Base interactions energy: -320.389 where: short stacking energy: -145.854 Base-Backbone interact. energy: -1.008 local terms energy: -196.870165 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -582.732010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.732010 (E_RNA) where: Base-Base interactions energy: -326.865 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.739 local terms energy: -174.127650 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -357.163611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.163611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.363611 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -92.939 Base-Backbone interact. energy: 1.294 local terms energy: -178.967189 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -442.167030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.167030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.967030 (E_RNA) where: Base-Base interactions energy: -219.926 where: short stacking energy: -121.074 Base-Backbone interact. energy: -2.300 local terms energy: -167.740878 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -354.322583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.322583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.722583 (E_RNA) where: Base-Base interactions energy: -186.194 where: short stacking energy: -92.439 Base-Backbone interact. energy: -1.152 local terms energy: -163.376848 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -452.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.331798 (E_RNA) where: Base-Base interactions energy: -211.441 where: short stacking energy: -105.243 Base-Backbone interact. energy: -0.637 local terms energy: -175.253875 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -357.650824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.650824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.450824 (E_RNA) where: Base-Base interactions energy: -158.794 where: short stacking energy: -55.381 Base-Backbone interact. energy: -2.574 local terms energy: -153.083192 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: 4.407 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -678.384028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.384028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.184028 (E_RNA) where: Base-Base interactions energy: -383.420 where: short stacking energy: -168.092 Base-Backbone interact. energy: -1.161 local terms energy: -223.602409 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -690.301538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.301538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.501538 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -177.611 Base-Backbone interact. energy: 2.543 local terms energy: -208.266391 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -696.278184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.278184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.678184 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -145.313 Base-Backbone interact. energy: -1.171 local terms energy: -213.340590 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: -111.600 (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: 11 Temperature: 1.050000 Total energy: -612.258450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.258450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458450 (E_RNA) where: Base-Base interactions energy: -333.763 where: short stacking energy: -143.263 Base-Backbone interact. energy: 3.703 local terms energy: -199.398162 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -498.824461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.824461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.824461 (E_RNA) where: Base-Base interactions energy: -286.796 where: short stacking energy: -114.657 Base-Backbone interact. energy: -1.040 local terms energy: -183.987785 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -500.448480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.648480 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -111.367 Base-Backbone interact. energy: -1.810 local terms energy: -180.217212 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -337.433959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.433959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.633959 (E_RNA) where: Base-Base interactions energy: -146.863 where: short stacking energy: -53.291 Base-Backbone interact. energy: 0.658 local terms energy: -171.428839 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -49.036 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: 3.138 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -481.489860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.489860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.289860 (E_RNA) where: Base-Base interactions energy: -252.677 where: short stacking energy: -130.209 Base-Backbone interact. energy: -0.538 local terms energy: -158.075337 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -284.090679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.090679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.090679 (E_RNA) where: Base-Base interactions energy: -144.014 where: short stacking energy: -83.086 Base-Backbone interact. energy: -1.786 local terms energy: -138.290458 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: 1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -354.214951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.214951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.214951 (E_RNA) where: Base-Base interactions energy: -168.677 where: short stacking energy: -82.807 Base-Backbone interact. energy: 0.040 local terms energy: -149.578485 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: 5.322 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -750.013191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.013191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.813191 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -186.255 Base-Backbone interact. energy: -0.907 local terms energy: -243.493096 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -691.548193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.548193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.548193 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -199.107 Base-Backbone interact. energy: -0.237 local terms energy: -206.010872 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -744.664791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.664791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.064791 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.549 local terms energy: -210.475261 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: -120.600 (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: 12 Temperature: 1.050000 Total energy: -647.643665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.643665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.443665 (E_RNA) where: Base-Base interactions energy: -340.753 where: short stacking energy: -137.447 Base-Backbone interact. energy: -1.034 local terms energy: -217.655942 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -516.330620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.330620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.530620 (E_RNA) where: Base-Base interactions energy: -264.000 where: short stacking energy: -130.112 Base-Backbone interact. energy: -0.689 local terms energy: -186.841210 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -500.856884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.056884 (E_RNA) where: Base-Base interactions energy: -289.253 where: short stacking energy: -118.642 Base-Backbone interact. energy: 2.230 local terms energy: -167.034092 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -12.285 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -580.283497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.283497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.883497 (E_RNA) where: Base-Base interactions energy: -294.383 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.323 local terms energy: -181.177870 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -311.485089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.485089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.285089 (E_RNA) where: Base-Base interactions energy: -142.232 where: short stacking energy: -78.050 Base-Backbone interact. energy: -0.737 local terms energy: -134.315750 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: 8.082 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -363.617063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.617063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.217063 (E_RNA) where: Base-Base interactions energy: -178.115 where: short stacking energy: -76.904 Base-Backbone interact. energy: -1.735 local terms energy: -142.367580 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -228.801308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.801308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.201308 (E_RNA) where: Base-Base interactions energy: -91.069 where: short stacking energy: -61.494 Base-Backbone interact. energy: -1.197 local terms energy: -132.934779 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: 4.255 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -774.597265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.597265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.997265 (E_RNA) where: Base-Base interactions energy: -448.441 where: short stacking energy: -186.482 Base-Backbone interact. energy: -0.786 local terms energy: -258.770473 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -769.131766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.131766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.331766 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -177.495 Base-Backbone interact. energy: -2.421 local terms energy: -236.967527 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -664.064746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.064746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864746 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.804 local terms energy: -180.431381 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -647.546368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.546368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.146368 (E_RNA) where: Base-Base interactions energy: -344.438 where: short stacking energy: -146.103 Base-Backbone interact. energy: -0.308 local terms energy: -216.399459 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -524.498357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.498357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.898357 (E_RNA) where: Base-Base interactions energy: -270.297 where: short stacking energy: -104.658 Base-Backbone interact. energy: 0.192 local terms energy: -178.793217 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -669.025601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.025601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.425601 (E_RNA) where: Base-Base interactions energy: -346.306 where: short stacking energy: -128.944 Base-Backbone interact. energy: 0.182 local terms energy: -211.301254 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -487.006405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.006405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.606405 (E_RNA) where: Base-Base interactions energy: -297.519 where: short stacking energy: -128.134 Base-Backbone interact. energy: 0.777 local terms energy: -139.863689 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -399.227614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.227614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.027614 (E_RNA) where: Base-Base interactions energy: -190.470 where: short stacking energy: -89.019 Base-Backbone interact. energy: 0.363 local terms energy: -165.920831 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -325.559657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.559657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.759657 (E_RNA) where: Base-Base interactions energy: -122.657 where: short stacking energy: -83.326 Base-Backbone interact. energy: 4.076 local terms energy: -178.179092 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -274.031076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.031076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.431076 (E_RNA) where: Base-Base interactions energy: -118.374 where: short stacking energy: -73.299 Base-Backbone interact. energy: 2.617 local terms energy: -127.674815 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: 12.978 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -785.265763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.265763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.665763 (E_RNA) where: Base-Base interactions energy: -468.043 where: short stacking energy: -193.400 Base-Backbone interact. energy: -1.413 local terms energy: -249.209716 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -769.139267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.139267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.739267 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.887 local terms energy: -221.370449 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -668.386361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.386361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986361 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -178.350 Base-Backbone interact. energy: 3.428 local terms energy: -227.161904 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -630.176473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.176473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776473 (E_RNA) where: Base-Base interactions energy: -356.563 where: short stacking energy: -136.052 Base-Backbone interact. energy: -1.658 local terms energy: -194.556016 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -673.502912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.502912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.902912 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -143.723 Base-Backbone interact. energy: 0.522 local terms energy: -202.139787 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -520.455010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.455010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.455010 (E_RNA) where: Base-Base interactions energy: -260.265 where: short stacking energy: -125.445 Base-Backbone interact. energy: 0.135 local terms energy: -188.324909 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -512.194268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.994268 (E_RNA) where: Base-Base interactions energy: -280.973 where: short stacking energy: -108.666 Base-Backbone interact. energy: 5.251 local terms energy: -166.272677 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -441.844653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.844653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.644653 (E_RNA) where: Base-Base interactions energy: -232.422 where: short stacking energy: -103.219 Base-Backbone interact. energy: -0.108 local terms energy: -166.114500 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -412.158407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.158407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.558407 (E_RNA) where: Base-Base interactions energy: -190.745 where: short stacking energy: -82.782 Base-Backbone interact. energy: 1.336 local terms energy: -174.149930 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -345.901202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.901202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.701202 (E_RNA) where: Base-Base interactions energy: -165.858 where: short stacking energy: -83.823 Base-Backbone interact. energy: -2.051 local terms energy: -152.792570 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -788.522686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.522686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.922686 (E_RNA) where: Base-Base interactions energy: -484.714 where: short stacking energy: -193.496 Base-Backbone interact. energy: 0.758 local terms energy: -237.966137 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -809.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.817410 (E_RNA) where: Base-Base interactions energy: -468.105 where: short stacking energy: -197.730 Base-Backbone interact. energy: -1.542 local terms energy: -228.170314 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -647.632447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.632447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632447 (E_RNA) where: Base-Base interactions energy: -368.539 where: short stacking energy: -154.451 Base-Backbone interact. energy: -2.075 local terms energy: -205.018543 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -688.296982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.296982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696982 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -178.141 Base-Backbone interact. energy: -0.289 local terms energy: -201.713193 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -668.530504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.530504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.930504 (E_RNA) where: Base-Base interactions energy: -361.885 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.487 local terms energy: -185.558777 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -581.699389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.899389 (E_RNA) where: Base-Base interactions energy: -319.298 where: short stacking energy: -134.328 Base-Backbone interact. energy: 0.248 local terms energy: -179.849576 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -514.559054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.559054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.359054 (E_RNA) where: Base-Base interactions energy: -265.455 where: short stacking energy: -107.411 Base-Backbone interact. energy: 3.089 local terms energy: -172.993228 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -464.259554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.259554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.059554 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -105.641 Base-Backbone interact. energy: -1.123 local terms energy: -156.362144 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -425.848434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.848434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.248434 (E_RNA) where: Base-Base interactions energy: -208.438 where: short stacking energy: -76.580 Base-Backbone interact. energy: 1.229 local terms energy: -152.039621 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -361.590347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.590347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.990347 (E_RNA) where: Base-Base interactions energy: -187.477 where: short stacking energy: -88.685 Base-Backbone interact. energy: -1.259 local terms energy: -124.255105 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: 1.522 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -814.823033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.823033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.023033 (E_RNA) where: Base-Base interactions energy: -450.323 where: short stacking energy: -186.101 Base-Backbone interact. energy: -1.239 local terms energy: -244.461129 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -795.266546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.266546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.866546 (E_RNA) where: Base-Base interactions energy: -476.153 where: short stacking energy: -210.203 Base-Backbone interact. energy: -1.702 local terms energy: -249.011407 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -712.158338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.158338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.558338 (E_RNA) where: Base-Base interactions energy: -408.764 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.799 local terms energy: -208.994635 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -634.406836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.406836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806836 (E_RNA) where: Base-Base interactions energy: -356.267 where: short stacking energy: -138.236 Base-Backbone interact. energy: -2.792 local terms energy: -199.747653 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -665.958178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.958178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.758178 (E_RNA) where: Base-Base interactions energy: -350.664 where: short stacking energy: -142.719 Base-Backbone interact. energy: -1.205 local terms energy: -198.888544 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -588.065552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.065552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465552 (E_RNA) where: Base-Base interactions energy: -309.391 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.151 local terms energy: -202.923196 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -532.420962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.420962 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -112.890 Base-Backbone interact. energy: -1.217 local terms energy: -188.791937 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -391.638242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.638242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.038242 (E_RNA) where: Base-Base interactions energy: -210.492 where: short stacking energy: -98.365 Base-Backbone interact. energy: 4.681 local terms energy: -146.226780 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -440.676074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.676074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.276074 (E_RNA) where: Base-Base interactions energy: -221.437 where: short stacking energy: -109.168 Base-Backbone interact. energy: -0.093 local terms energy: -159.746639 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -495.055475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.055475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.255475 (E_RNA) where: Base-Base interactions energy: -245.192 where: short stacking energy: -97.140 Base-Backbone interact. energy: 0.568 local terms energy: -167.631762 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -799.841901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.841901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.841901 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -193.526 Base-Backbone interact. energy: 1.300 local terms energy: -242.079527 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -776.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.415856 (E_RNA) where: Base-Base interactions energy: -454.470 where: short stacking energy: -197.215 Base-Backbone interact. energy: -0.812 local terms energy: -251.133832 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -57.908 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -759.011778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.011778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.611778 (E_RNA) where: Base-Base interactions energy: -442.308 where: short stacking energy: -187.465 Base-Backbone interact. energy: -0.388 local terms energy: -220.915934 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -716.694005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.694005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894005 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -165.848 Base-Backbone interact. energy: 2.040 local terms energy: -224.895191 where: bonds (distance) C4'-P energy: -52.854 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: -109.800 (S_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: 17 Temperature: 1.100000 Total energy: -649.870958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.870958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.870958 (E_RNA) where: Base-Base interactions energy: -383.998 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.117 local terms energy: -184.755768 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -572.874591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.874591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.874591 (E_RNA) where: Base-Base interactions energy: -305.818 where: short stacking energy: -139.933 Base-Backbone interact. energy: 0.201 local terms energy: -186.257887 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -599.102936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.502936 (E_RNA) where: Base-Base interactions energy: -307.636 where: short stacking energy: -138.669 Base-Backbone interact. energy: -1.370 local terms energy: -187.497197 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: -102.600 (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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -461.076886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.076886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.676886 (E_RNA) where: Base-Base interactions energy: -212.511 where: short stacking energy: -94.183 Base-Backbone interact. energy: -1.447 local terms energy: -169.719219 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -399.793208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.793208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.193208 (E_RNA) where: Base-Base interactions energy: -191.616 where: short stacking energy: -98.172 Base-Backbone interact. energy: 0.468 local terms energy: -169.045017 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -551.131114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.331114 (E_RNA) where: Base-Base interactions energy: -278.090 where: short stacking energy: -111.381 Base-Backbone interact. energy: -0.780 local terms energy: -171.460325 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -872.549016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.549016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.549016 (E_RNA) where: Base-Base interactions energy: -509.447 where: short stacking energy: -207.235 Base-Backbone interact. energy: -0.736 local terms energy: -245.366441 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -61.554 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -772.260095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.260095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.860095 (E_RNA) where: Base-Base interactions energy: -472.734 where: short stacking energy: -192.162 Base-Backbone interact. energy: -1.509 local terms energy: -229.616851 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -746.370892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.370892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.570892 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.395 local terms energy: -227.903810 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: -109.800 (S_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: 18 Temperature: 1.050000 Total energy: -738.233183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.233183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.033183 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -167.300 Base-Backbone interact. energy: 0.123 local terms energy: -214.460974 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -627.502778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.502778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902778 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.775 local terms energy: -190.879249 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -589.979647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.979647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.579647 (E_RNA) where: Base-Base interactions energy: -314.014 where: short stacking energy: -136.710 Base-Backbone interact. energy: -1.469 local terms energy: -188.097038 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -635.964879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.964879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.964879 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -141.679 Base-Backbone interact. energy: 0.657 local terms energy: -201.819126 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: -108.000 (S_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: 18 Temperature: 1.250000 Total energy: -536.215370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.215370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.615370 (E_RNA) where: Base-Base interactions energy: -262.511 where: short stacking energy: -112.340 Base-Backbone interact. energy: -0.297 local terms energy: -179.807702 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -575.517814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.517814 (E_RNA) where: Base-Base interactions energy: -286.189 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.728 local terms energy: -180.601403 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: -108.000 (S_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: 18 Temperature: 1.350000 Total energy: -368.001717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.001717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.601717 (E_RNA) where: Base-Base interactions energy: -180.305 where: short stacking energy: -86.328 Base-Backbone interact. energy: 1.029 local terms energy: -147.325845 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -865.533365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.533365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.133365 (E_RNA) where: Base-Base interactions energy: -505.270 where: short stacking energy: -199.656 Base-Backbone interact. energy: -2.242 local terms energy: -244.621113 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -759.633867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.633867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.633867 (E_RNA) where: Base-Base interactions energy: -457.054 where: short stacking energy: -193.628 Base-Backbone interact. energy: -1.187 local terms energy: -229.393042 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -731.317655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.317655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.717655 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.514 local terms energy: -228.462192 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: -102.600 (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: 19 Temperature: 1.050000 Total energy: -749.591432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.591432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.791432 (E_RNA) where: Base-Base interactions energy: -446.672 where: short stacking energy: -175.817 Base-Backbone interact. energy: 5.621 local terms energy: -216.740354 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -624.203390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.203390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803390 (E_RNA) where: Base-Base interactions energy: -322.946 where: short stacking energy: -138.215 Base-Backbone interact. energy: 2.591 local terms energy: -208.448918 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -703.064275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.064275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264275 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -149.341 Base-Backbone interact. energy: 0.773 local terms energy: -210.347615 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: -109.800 (S_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: 19 Temperature: 1.200000 Total energy: -575.519497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.319497 (E_RNA) where: Base-Base interactions energy: -328.187 where: short stacking energy: -130.192 Base-Backbone interact. energy: 1.099 local terms energy: -169.231448 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -628.186525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.186525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.386525 (E_RNA) where: Base-Base interactions energy: -330.838 where: short stacking energy: -124.735 Base-Backbone interact. energy: 0.217 local terms energy: -187.765625 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: -109.800 (S_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: 19 Temperature: 1.300000 Total energy: -538.098932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.898932 (E_RNA) where: Base-Base interactions energy: -274.524 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.227 local terms energy: -157.147822 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: -106.200 (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: 19 Temperature: 1.350000 Total energy: -369.485174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.485174 (E_RNA) where: Base-Base interactions energy: -169.944 where: short stacking energy: -74.063 Base-Backbone interact. energy: -0.870 local terms energy: -153.671930 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -879.281031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.281031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.881031 (E_RNA) where: Base-Base interactions energy: -511.650 where: short stacking energy: -202.827 Base-Backbone interact. energy: -0.975 local terms energy: -253.255981 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -769.790429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.790429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.990429 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -184.072 Base-Backbone interact. energy: -1.240 local terms energy: -256.767069 where: bonds (distance) C4'-P energy: -53.758 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -743.138019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.138019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.338019 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -185.870 Base-Backbone interact. energy: 0.423 local terms energy: -225.136058 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -695.414301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.414301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214301 (E_RNA) where: Base-Base interactions energy: -382.771 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.352 local terms energy: -206.090616 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -752.914381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.914381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.514381 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.981 local terms energy: -210.754896 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -624.126553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.126553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526553 (E_RNA) where: Base-Base interactions energy: -331.757 where: short stacking energy: -138.834 Base-Backbone interact. energy: -1.822 local terms energy: -196.947024 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -624.099521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.099521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499521 (E_RNA) where: Base-Base interactions energy: -318.398 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.585 local terms energy: -202.516252 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -547.815148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.815148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.615148 (E_RNA) where: Base-Base interactions energy: -291.473 where: short stacking energy: -120.891 Base-Backbone interact. energy: -0.985 local terms energy: -185.156488 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -545.643118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.643118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.843118 (E_RNA) where: Base-Base interactions energy: -289.923 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.427 local terms energy: -154.493376 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -363.913182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.713182 (E_RNA) where: Base-Base interactions energy: -182.074 where: short stacking energy: -70.938 Base-Backbone interact. energy: 0.744 local terms energy: -139.383918 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -862.646503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.646503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.446503 (E_RNA) where: Base-Base interactions energy: -524.056 where: short stacking energy: -205.605 Base-Backbone interact. energy: 0.933 local terms energy: -224.323880 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: -115.200 (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: 21 Temperature: 0.950000 Total energy: -771.886771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.886771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.486771 (E_RNA) where: Base-Base interactions energy: -450.911 where: short stacking energy: -189.137 Base-Backbone interact. energy: -0.059 local terms energy: -234.516376 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -755.495502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.495502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.895502 (E_RNA) where: Base-Base interactions energy: -454.439 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.448 local terms energy: -234.008344 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -776.891281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.891281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.091281 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -185.097 Base-Backbone interact. energy: -1.349 local terms energy: -224.477449 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -684.109270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.109270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.509270 (E_RNA) where: Base-Base interactions energy: -366.928 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.839 local terms energy: -204.742120 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -683.107442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.107442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.907442 (E_RNA) where: Base-Base interactions energy: -385.022 where: short stacking energy: -151.774 Base-Backbone interact. energy: -2.318 local terms energy: -189.566802 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -588.509763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.909763 (E_RNA) where: Base-Base interactions energy: -333.458 where: short stacking energy: -122.145 Base-Backbone interact. energy: 2.499 local terms energy: -163.950760 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -565.747525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.547525 (E_RNA) where: Base-Base interactions energy: -298.060 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.513 local terms energy: -160.974966 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -493.379683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.379683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.379683 (E_RNA) where: Base-Base interactions energy: -263.990 where: short stacking energy: -112.661 Base-Backbone interact. energy: -1.062 local terms energy: -156.327878 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -361.549561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.549561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.949561 (E_RNA) where: Base-Base interactions energy: -174.033 where: short stacking energy: -89.068 Base-Backbone interact. energy: -1.446 local terms energy: -146.471079 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -860.291448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.291448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.891448 (E_RNA) where: Base-Base interactions energy: -480.605 where: short stacking energy: -198.345 Base-Backbone interact. energy: -0.064 local terms energy: -257.221903 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -806.772779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.772779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.972779 (E_RNA) where: Base-Base interactions energy: -485.845 where: short stacking energy: -192.708 Base-Backbone interact. energy: -0.334 local terms energy: -228.793861 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -737.147924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.147924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.747924 (E_RNA) where: Base-Base interactions energy: -464.762 where: short stacking energy: -218.099 Base-Backbone interact. energy: -0.197 local terms energy: -212.788484 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -794.099158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.099158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.699158 (E_RNA) where: Base-Base interactions energy: -451.930 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.744 local terms energy: -228.024739 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -59.871 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -699.293314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.293314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293314 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -155.773 Base-Backbone interact. energy: 2.287 local terms energy: -205.947113 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: -117.000 (S_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: 22 Temperature: 1.150000 Total energy: -725.003123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.003123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.803123 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -166.365 Base-Backbone interact. energy: 0.868 local terms energy: -225.120075 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -608.174271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.174271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.574271 (E_RNA) where: Base-Base interactions energy: -331.940 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.316 local terms energy: -173.317757 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -573.594976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.794976 (E_RNA) where: Base-Base interactions energy: -304.920 where: short stacking energy: -117.078 Base-Backbone interact. energy: -1.919 local terms energy: -174.956235 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -524.372886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.372886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.972886 (E_RNA) where: Base-Base interactions energy: -283.237 where: short stacking energy: -116.733 Base-Backbone interact. energy: 1.024 local terms energy: -155.760092 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -366.425370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.425370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.225370 (E_RNA) where: Base-Base interactions energy: -158.507 where: short stacking energy: -54.399 Base-Backbone interact. energy: -1.500 local terms energy: -154.218030 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: 4.773 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -858.400069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.400069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.600069 (E_RNA) where: Base-Base interactions energy: -484.355 where: short stacking energy: -198.772 Base-Backbone interact. energy: -1.049 local terms energy: -254.196288 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: -118.800 (S_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: 23 Temperature: 0.950000 Total energy: -833.742616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.742616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.942616 (E_RNA) where: Base-Base interactions energy: -512.217 where: short stacking energy: -202.025 Base-Backbone interact. energy: -0.433 local terms energy: -229.292529 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -747.435200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.435200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.835200 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -184.932 Base-Backbone interact. energy: 1.265 local terms energy: -239.187585 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -796.257108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.257108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.257108 (E_RNA) where: Base-Base interactions energy: -455.166 where: short stacking energy: -176.184 Base-Backbone interact. energy: 0.221 local terms energy: -224.312003 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: -117.000 (S_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: 23 Temperature: 1.100000 Total energy: -696.829498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.829498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629498 (E_RNA) where: Base-Base interactions energy: -370.205 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.691 local terms energy: -210.734092 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -728.443258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.443258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.243258 (E_RNA) where: Base-Base interactions energy: -408.806 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.646 local terms energy: -212.791170 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -622.475198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.475198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.875198 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -146.330 Base-Backbone interact. energy: 0.247 local terms energy: -184.433946 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -585.774049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.974049 (E_RNA) where: Base-Base interactions energy: -317.368 where: short stacking energy: -115.409 Base-Backbone interact. energy: -0.723 local terms energy: -166.883438 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -525.557460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.757460 (E_RNA) where: Base-Base interactions energy: -276.129 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.579 local terms energy: -166.049550 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -364.835149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.835149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.635149 (E_RNA) where: Base-Base interactions energy: -173.160 where: short stacking energy: -74.222 Base-Backbone interact. energy: 2.502 local terms energy: -150.977332 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -862.409664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.409664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.209664 (E_RNA) where: Base-Base interactions energy: -518.646 where: short stacking energy: -219.024 Base-Backbone interact. energy: -1.090 local terms energy: -254.473319 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -842.733689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.733689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.333689 (E_RNA) where: Base-Base interactions energy: -472.501 where: short stacking energy: -192.448 Base-Backbone interact. energy: -0.688 local terms energy: -247.144329 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -837.920066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.920066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.720066 (E_RNA) where: Base-Base interactions energy: -500.553 where: short stacking energy: -215.910 Base-Backbone interact. energy: 1.254 local terms energy: -223.421129 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -750.234653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.234653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.234653 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -186.977 Base-Backbone interact. energy: -0.603 local terms energy: -249.283904 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -756.203185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.203185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.203185 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.944 local terms energy: -218.569281 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -651.437982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.437982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.437982 (E_RNA) where: Base-Base interactions energy: -338.835 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.460 local terms energy: -195.142583 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: -117.000 (S_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: 24 Temperature: 1.200000 Total energy: -676.162780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.162780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362780 (E_RNA) where: Base-Base interactions energy: -353.712 where: short stacking energy: -144.832 Base-Backbone interact. energy: -1.196 local terms energy: -202.454883 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -612.459104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.459104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.059104 (E_RNA) where: Base-Base interactions energy: -324.675 where: short stacking energy: -129.122 Base-Backbone interact. energy: -1.785 local terms energy: -181.599175 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -519.263188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.263188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.863188 (E_RNA) where: Base-Base interactions energy: -254.849 where: short stacking energy: -94.708 Base-Backbone interact. energy: -1.472 local terms energy: -176.542004 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -354.733979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.733979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.933979 (E_RNA) where: Base-Base interactions energy: -129.354 where: short stacking energy: -63.028 Base-Backbone interact. energy: 1.168 local terms energy: -188.747423 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -865.319055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.319055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.319055 (E_RNA) where: Base-Base interactions energy: -518.525 where: short stacking energy: -213.673 Base-Backbone interact. energy: -0.360 local terms energy: -256.433716 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -61.306 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -866.363937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.363937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.363937 (E_RNA) where: Base-Base interactions energy: -496.867 where: short stacking energy: -201.764 Base-Backbone interact. energy: -0.422 local terms energy: -252.074507 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: -117.000 (S_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: 25 Temperature: 1.000000 Total energy: -793.208706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.208706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.808706 (E_RNA) where: Base-Base interactions energy: -446.776 where: short stacking energy: -178.561 Base-Backbone interact. energy: -1.307 local terms energy: -231.725442 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -753.001207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.001207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.001207 (E_RNA) where: Base-Base interactions energy: -455.372 where: short stacking energy: -194.414 Base-Backbone interact. energy: -0.568 local terms energy: -225.061640 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -748.236595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.236595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.236595 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -172.418 Base-Backbone interact. energy: 0.663 local terms energy: -218.675423 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -108.000 (S_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: 25 Temperature: 1.150000 Total energy: -682.761866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.761866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361866 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.527 local terms energy: -198.781638 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -681.257398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.257398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657398 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -157.849 Base-Backbone interact. energy: -1.122 local terms energy: -186.295207 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -648.827781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.827781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.427781 (E_RNA) where: Base-Base interactions energy: -340.003 where: short stacking energy: -135.664 Base-Backbone interact. energy: -2.730 local terms energy: -192.695415 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -502.823078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.223078 (E_RNA) where: Base-Base interactions energy: -258.976 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.634 local terms energy: -158.612873 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -341.041461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.841461 (E_RNA) where: Base-Base interactions energy: -183.767 where: short stacking energy: -92.158 Base-Backbone interact. energy: 0.104 local terms energy: -114.177843 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: 9.919 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -874.441278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.441278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.441278 (E_RNA) where: Base-Base interactions energy: -518.562 where: short stacking energy: -215.334 Base-Backbone interact. energy: -1.028 local terms energy: -264.851294 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -869.369875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.369875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.169875 (E_RNA) where: Base-Base interactions energy: -519.276 where: short stacking energy: -208.560 Base-Backbone interact. energy: -0.350 local terms energy: -234.543802 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -800.204819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.204819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.404819 (E_RNA) where: Base-Base interactions energy: -465.460 where: short stacking energy: -197.720 Base-Backbone interact. energy: 1.134 local terms energy: -217.078510 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -745.920522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.920522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.520522 (E_RNA) where: Base-Base interactions energy: -452.106 where: short stacking energy: -177.438 Base-Backbone interact. energy: -0.935 local terms energy: -215.479179 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -759.974060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.974060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.774060 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -171.775 Base-Backbone interact. energy: 1.985 local terms energy: -217.687784 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -696.218061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.218061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.018061 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.747 local terms energy: -191.880295 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -683.253124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.253124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053124 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.758 local terms energy: -197.591101 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -653.879041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.879041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.279041 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -116.095 Base-Backbone interact. energy: 0.468 local terms energy: -174.205878 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -505.878050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.878050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.678050 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -104.741 Base-Backbone interact. energy: 0.434 local terms energy: -173.852361 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -374.959739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.959739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.559739 (E_RNA) where: Base-Base interactions energy: -190.741 where: short stacking energy: -91.579 Base-Backbone interact. energy: 0.289 local terms energy: -143.108386 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -899.624898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.624898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.024898 (E_RNA) where: Base-Base interactions energy: -552.499 where: short stacking energy: -230.779 Base-Backbone interact. energy: 0.997 local terms energy: -254.523245 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -72.963 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -868.675669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.675669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.275669 (E_RNA) where: Base-Base interactions energy: -517.222 where: short stacking energy: -206.986 Base-Backbone interact. energy: -0.925 local terms energy: -237.128597 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -812.130582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.130582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.330582 (E_RNA) where: Base-Base interactions energy: -452.664 where: short stacking energy: -188.657 Base-Backbone interact. energy: -0.795 local terms energy: -239.871136 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -763.687441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.687441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.487441 (E_RNA) where: Base-Base interactions energy: -452.898 where: short stacking energy: -188.013 Base-Backbone interact. energy: -0.276 local terms energy: -240.313387 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -781.740074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.740074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.140074 (E_RNA) where: Base-Base interactions energy: -445.148 where: short stacking energy: -179.085 Base-Backbone interact. energy: 0.132 local terms energy: -225.124715 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -701.966503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.966503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166503 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -135.543 Base-Backbone interact. energy: 1.191 local terms energy: -209.148721 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: -118.800 (S_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: 27 Temperature: 1.200000 Total energy: -661.973886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.973886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773886 (E_RNA) where: Base-Base interactions energy: -353.269 where: short stacking energy: -141.623 Base-Backbone interact. energy: 3.838 local terms energy: -197.342793 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -670.232009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.232009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832009 (E_RNA) where: Base-Base interactions energy: -371.933 where: short stacking energy: -151.012 Base-Backbone interact. energy: -2.156 local terms energy: -191.742835 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -487.724922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.724922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.924922 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -102.530 Base-Backbone interact. energy: -1.431 local terms energy: -178.718049 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -353.176524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.176524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.976524 (E_RNA) where: Base-Base interactions energy: -169.979 where: short stacking energy: -68.443 Base-Backbone interact. energy: -2.015 local terms energy: -137.982800 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -892.452784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.452784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.852784 (E_RNA) where: Base-Base interactions energy: -539.389 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.199 local terms energy: -259.264620 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -66.089 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -851.811175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.811175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.411175 (E_RNA) where: Base-Base interactions energy: -498.793 where: short stacking energy: -203.171 Base-Backbone interact. energy: -0.325 local terms energy: -239.293277 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -802.095983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.095983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.495983 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -183.193 Base-Backbone interact. energy: -1.547 local terms energy: -236.624820 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -752.185930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.185930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.185930 (E_RNA) where: Base-Base interactions energy: -460.812 where: short stacking energy: -188.382 Base-Backbone interact. energy: -1.242 local terms energy: -218.131470 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -786.183917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.583917 (E_RNA) where: Base-Base interactions energy: -451.999 where: short stacking energy: -173.217 Base-Backbone interact. energy: 1.025 local terms energy: -223.610290 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -672.168332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.168332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.968332 (E_RNA) where: Base-Base interactions energy: -368.275 where: short stacking energy: -150.993 Base-Backbone interact. energy: 1.757 local terms energy: -190.450667 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -685.588517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.588517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.188517 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.491 local terms energy: -187.235180 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -639.832395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.832395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.432395 (E_RNA) where: Base-Base interactions energy: -335.044 where: short stacking energy: -142.443 Base-Backbone interact. energy: -0.510 local terms energy: -190.878243 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -505.859717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.859717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.059717 (E_RNA) where: Base-Base interactions energy: -246.942 where: short stacking energy: -115.972 Base-Backbone interact. energy: -1.377 local terms energy: -183.740766 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -358.179915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.179915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.979915 (E_RNA) where: Base-Base interactions energy: -165.664 where: short stacking energy: -70.194 Base-Backbone interact. energy: -1.258 local terms energy: -148.057672 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -891.676987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.676987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.676987 (E_RNA) where: Base-Base interactions energy: -539.850 where: short stacking energy: -210.818 Base-Backbone interact. energy: -1.709 local terms energy: -251.117967 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -56.946 Dist. restrs. and SS energy: -99.000 (S_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: 29 Temperature: 0.950000 Total energy: -830.247033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.247033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.247033 (E_RNA) where: Base-Base interactions energy: -480.938 where: short stacking energy: -197.471 Base-Backbone interact. energy: -1.339 local terms energy: -230.969944 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: -117.000 (S_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: 29 Temperature: 1.000000 Total energy: -815.307817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.307817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.907817 (E_RNA) where: Base-Base interactions energy: -481.270 where: short stacking energy: -207.472 Base-Backbone interact. energy: -0.525 local terms energy: -220.112957 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -58.240 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -800.444566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.444566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.844566 (E_RNA) where: Base-Base interactions energy: -463.378 where: short stacking energy: -201.003 Base-Backbone interact. energy: -0.776 local terms energy: -224.690814 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -702.646204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.646204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.246204 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -170.043 Base-Backbone interact. energy: 2.156 local terms energy: -228.635231 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -744.981626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.981626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.781626 (E_RNA) where: Base-Base interactions energy: -444.951 where: short stacking energy: -186.457 Base-Backbone interact. energy: -2.211 local terms energy: -191.619199 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -661.511659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.511659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.911659 (E_RNA) where: Base-Base interactions energy: -350.699 where: short stacking energy: -128.127 Base-Backbone interact. energy: 1.517 local terms energy: -191.729854 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -644.606839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.606839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.606839 (E_RNA) where: Base-Base interactions energy: -337.472 where: short stacking energy: -119.701 Base-Backbone interact. energy: 2.402 local terms energy: -192.536695 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -499.577391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.577391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.577391 (E_RNA) where: Base-Base interactions energy: -236.361 where: short stacking energy: -113.000 Base-Backbone interact. energy: -1.675 local terms energy: -189.541332 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -354.763297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.763297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.163297 (E_RNA) where: Base-Base interactions energy: -161.027 where: short stacking energy: -78.430 Base-Backbone interact. energy: -2.710 local terms energy: -151.425974 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: 2.161 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -903.650233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.650233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.650233 (E_RNA) where: Base-Base interactions energy: -545.048 where: short stacking energy: -215.131 Base-Backbone interact. energy: -1.107 local terms energy: -258.495070 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -835.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.322749 (E_RNA) where: Base-Base interactions energy: -463.230 where: short stacking energy: -207.490 Base-Backbone interact. energy: -0.955 local terms energy: -256.138192 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -59.451 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -821.050549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.050549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.850549 (E_RNA) where: Base-Base interactions energy: -467.459 where: short stacking energy: -185.093 Base-Backbone interact. energy: -1.088 local terms energy: -237.303675 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -812.755921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.755921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.555921 (E_RNA) where: Base-Base interactions energy: -478.852 where: short stacking energy: -203.944 Base-Backbone interact. energy: -1.402 local terms energy: -217.301887 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -762.540624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.540624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.340624 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -171.865 Base-Backbone interact. energy: -1.782 local terms energy: -210.089716 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: -115.200 (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: 30 Temperature: 1.150000 Total energy: -630.691800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.691800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.891800 (E_RNA) where: Base-Base interactions energy: -356.834 where: short stacking energy: -171.003 Base-Backbone interact. energy: 1.978 local terms energy: -211.035609 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -648.431989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.431989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.431989 (E_RNA) where: Base-Base interactions energy: -348.689 where: short stacking energy: -153.836 Base-Backbone interact. energy: 1.879 local terms energy: -184.622166 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -662.254100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.254100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454100 (E_RNA) where: Base-Base interactions energy: -344.580 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.476 local terms energy: -198.397624 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -482.037252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.037252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.837252 (E_RNA) where: Base-Base interactions energy: -248.878 where: short stacking energy: -125.357 Base-Backbone interact. energy: 1.491 local terms energy: -164.450309 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -394.707561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.707561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.907561 (E_RNA) where: Base-Base interactions energy: -208.176 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.702 local terms energy: -139.029745 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -903.716890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.716890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.716890 (E_RNA) where: Base-Base interactions energy: -558.477 where: short stacking energy: -227.244 Base-Backbone interact. energy: -2.349 local terms energy: -252.891574 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -849.625767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.625767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.625767 (E_RNA) where: Base-Base interactions energy: -492.095 where: short stacking energy: -213.486 Base-Backbone interact. energy: 2.569 local terms energy: -243.099200 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: -117.000 (S_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: 31 Temperature: 1.000000 Total energy: -841.575940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.575940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.575940 (E_RNA) where: Base-Base interactions energy: -489.030 where: short stacking energy: -202.027 Base-Backbone interact. energy: 1.187 local terms energy: -236.733413 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: -117.000 (S_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: 31 Temperature: 1.050000 Total energy: -842.249878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.249878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.449878 (E_RNA) where: Base-Base interactions energy: -497.586 where: short stacking energy: -202.846 Base-Backbone interact. energy: 0.667 local terms energy: -235.530888 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -766.762851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.762851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.562851 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -160.521 Base-Backbone interact. energy: -1.441 local terms energy: -223.285352 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -662.760454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.760454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760454 (E_RNA) where: Base-Base interactions energy: -346.694 where: short stacking energy: -141.204 Base-Backbone interact. energy: 3.153 local terms energy: -202.219203 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: -117.000 (S_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: 31 Temperature: 1.200000 Total energy: -633.421578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.421578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221578 (E_RNA) where: Base-Base interactions energy: -338.242 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.831 local terms energy: -224.147981 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -649.390568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.390568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.790568 (E_RNA) where: Base-Base interactions energy: -344.619 where: short stacking energy: -139.872 Base-Backbone interact. energy: 0.917 local terms energy: -185.089114 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -507.158458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.158458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.358458 (E_RNA) where: Base-Base interactions energy: -254.703 where: short stacking energy: -107.404 Base-Backbone interact. energy: -0.088 local terms energy: -178.567104 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -385.303610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.303610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.703610 (E_RNA) where: Base-Base interactions energy: -184.191 where: short stacking energy: -83.321 Base-Backbone interact. energy: 2.348 local terms energy: -154.860147 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -897.658858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.658858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.658858 (E_RNA) where: Base-Base interactions energy: -560.848 where: short stacking energy: -233.059 Base-Backbone interact. energy: 2.058 local terms energy: -248.869361 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -866.214098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.214098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.614098 (E_RNA) where: Base-Base interactions energy: -497.357 where: short stacking energy: -204.336 Base-Backbone interact. energy: -1.283 local terms energy: -246.973592 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -799.421002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.421002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.021002 (E_RNA) where: Base-Base interactions energy: -458.708 where: short stacking energy: -181.775 Base-Backbone interact. energy: -0.441 local terms energy: -226.872231 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -790.305474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.305474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.105474 (E_RNA) where: Base-Base interactions energy: -465.550 where: short stacking energy: -184.804 Base-Backbone interact. energy: 0.149 local terms energy: -218.703931 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -799.996567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.996567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.796567 (E_RNA) where: Base-Base interactions energy: -463.236 where: short stacking energy: -179.736 Base-Backbone interact. energy: 0.700 local terms energy: -222.260229 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -693.275613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.275613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475613 (E_RNA) where: Base-Base interactions energy: -386.269 where: short stacking energy: -142.642 Base-Backbone interact. energy: 2.730 local terms energy: -190.936242 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: -118.800 (S_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: 32 Temperature: 1.200000 Total energy: -667.648964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.648964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.048964 (E_RNA) where: Base-Base interactions energy: -354.481 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.022 local terms energy: -192.545894 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: -120.600 (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: 32 Temperature: 1.250000 Total energy: -630.824507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.824507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.024507 (E_RNA) where: Base-Base interactions energy: -369.832 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.224 local terms energy: -195.968469 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -554.992292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.992292 (E_RNA) where: Base-Base interactions energy: -285.313 where: short stacking energy: -127.699 Base-Backbone interact. energy: -1.085 local terms energy: -169.594579 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: -99.000 (S_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: -409.631192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.631192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.231192 (E_RNA) where: Base-Base interactions energy: -219.995 where: short stacking energy: -96.029 Base-Backbone interact. energy: -1.156 local terms energy: -138.079913 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -926.226054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.226054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.226054 (E_RNA) where: Base-Base interactions energy: -565.838 where: short stacking energy: -226.903 Base-Backbone interact. energy: -0.120 local terms energy: -270.267954 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -870.506572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.506572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.106572 (E_RNA) where: Base-Base interactions energy: -508.607 where: short stacking energy: -203.839 Base-Backbone interact. energy: -0.001 local terms energy: -239.498219 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -833.526829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.526829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.126829 (E_RNA) where: Base-Base interactions energy: -476.124 where: short stacking energy: -178.739 Base-Backbone interact. energy: -0.318 local terms energy: -234.685304 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -811.096235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.096235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.496235 (E_RNA) where: Base-Base interactions energy: -477.012 where: short stacking energy: -187.199 Base-Backbone interact. energy: 0.221 local terms energy: -222.704993 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -803.883016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.883016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.083016 (E_RNA) where: Base-Base interactions energy: -468.073 where: short stacking energy: -186.649 Base-Backbone interact. energy: -0.857 local terms energy: -216.153189 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -709.576434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.576434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376434 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -155.142 Base-Backbone interact. energy: -1.396 local terms energy: -204.450537 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -675.871450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.871450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.471450 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.813 local terms energy: -188.641533 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -607.637355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.637355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.837355 (E_RNA) where: Base-Base interactions energy: -306.055 where: short stacking energy: -109.081 Base-Backbone interact. energy: -1.508 local terms energy: -190.275013 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: -109.800 (S_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: 33 Temperature: 1.300000 Total energy: -547.955714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.355714 (E_RNA) where: Base-Base interactions energy: -301.559 where: short stacking energy: -141.598 Base-Backbone interact. energy: -1.044 local terms energy: -169.753145 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -392.416260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.216260 (E_RNA) where: Base-Base interactions energy: -189.013 where: short stacking energy: -92.018 Base-Backbone interact. energy: -1.693 local terms energy: -149.510515 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -918.271852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.271852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.271852 (E_RNA) where: Base-Base interactions energy: -562.096 where: short stacking energy: -231.573 Base-Backbone interact. energy: 0.816 local terms energy: -266.991510 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -904.468718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.468718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.468718 (E_RNA) where: Base-Base interactions energy: -517.613 where: short stacking energy: -211.512 Base-Backbone interact. energy: -1.017 local terms energy: -268.838572 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -847.469676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.469676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.269676 (E_RNA) where: Base-Base interactions energy: -518.870 where: short stacking energy: -185.418 Base-Backbone interact. energy: -1.042 local terms energy: -212.357559 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -799.396901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.396901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.596901 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -185.308 Base-Backbone interact. energy: -0.445 local terms energy: -236.921410 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -53.285 Dist. restrs. and SS energy: -109.800 (S_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: 34 Temperature: 1.100000 Total energy: -812.151018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.151018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.551018 (E_RNA) where: Base-Base interactions energy: -482.442 where: short stacking energy: -181.535 Base-Backbone interact. energy: -3.314 local terms energy: -214.795453 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -674.805897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.805897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.805897 (E_RNA) where: Base-Base interactions energy: -352.929 where: short stacking energy: -149.811 Base-Backbone interact. energy: -1.712 local terms energy: -203.164535 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: -117.000 (S_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: 34 Temperature: 1.200000 Total energy: -679.953997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.953997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.753997 (E_RNA) where: Base-Base interactions energy: -368.370 where: short stacking energy: -139.740 Base-Backbone interact. energy: 0.041 local terms energy: -196.424702 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -609.805937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.805937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.805937 (E_RNA) where: Base-Base interactions energy: -321.600 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.308 local terms energy: -170.897325 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: -117.000 (S_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: 34 Temperature: 1.300000 Total energy: -517.616147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.616147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.216147 (E_RNA) where: Base-Base interactions energy: -279.954 where: short stacking energy: -131.871 Base-Backbone interact. energy: 2.320 local terms energy: -171.582282 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -368.646688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.046688 (E_RNA) where: Base-Base interactions energy: -167.777 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.781 local terms energy: -151.488086 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: 4.929 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -913.850822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.850822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.450822 (E_RNA) where: Base-Base interactions energy: -558.180 where: short stacking energy: -222.041 Base-Backbone interact. energy: 0.280 local terms energy: -260.551435 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -868.262706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.262706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.662706 (E_RNA) where: Base-Base interactions energy: -528.614 where: short stacking energy: -207.235 Base-Backbone interact. energy: 0.056 local terms energy: -228.105364 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -880.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.759329 (E_RNA) where: Base-Base interactions energy: -505.810 where: short stacking energy: -223.132 Base-Backbone interact. energy: -0.846 local terms energy: -253.102804 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -69.997 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -816.258109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.258109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.458109 (E_RNA) where: Base-Base interactions energy: -465.339 where: short stacking energy: -177.391 Base-Backbone interact. energy: -1.875 local terms energy: -230.243317 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: -118.800 (S_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: 35 Temperature: 1.100000 Total energy: -782.683657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.683657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.083657 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -180.434 Base-Backbone interact. energy: -1.193 local terms energy: -224.707798 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -680.856484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.856484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056484 (E_RNA) where: Base-Base interactions energy: -372.230 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.699 local terms energy: -189.127845 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: -118.800 (S_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: 35 Temperature: 1.200000 Total energy: -668.637716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.637716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.037716 (E_RNA) where: Base-Base interactions energy: -340.826 where: short stacking energy: -123.489 Base-Backbone interact. energy: -1.987 local terms energy: -205.224578 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -599.282573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.682573 (E_RNA) where: Base-Base interactions energy: -301.205 where: short stacking energy: -99.397 Base-Backbone interact. energy: -1.421 local terms energy: -185.056778 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -477.363674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.763674 (E_RNA) where: Base-Base interactions energy: -252.770 where: short stacking energy: -109.281 Base-Backbone interact. energy: -1.006 local terms energy: -138.988097 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -367.325968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.325968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.325968 (E_RNA) where: Base-Base interactions energy: -178.019 where: short stacking energy: -88.307 Base-Backbone interact. energy: 2.693 local terms energy: -147.000269 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -903.498935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.498935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.498935 (E_RNA) where: Base-Base interactions energy: -544.257 where: short stacking energy: -204.002 Base-Backbone interact. energy: 2.463 local terms energy: -262.704020 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -890.195851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.195851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.795851 (E_RNA) where: Base-Base interactions energy: -549.151 where: short stacking energy: -217.619 Base-Backbone interact. energy: -0.232 local terms energy: -227.413670 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -850.023235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.023235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.423235 (E_RNA) where: Base-Base interactions energy: -479.144 where: short stacking energy: -212.233 Base-Backbone interact. energy: -0.706 local terms energy: -249.573596 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -855.538756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.538756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.138756 (E_RNA) where: Base-Base interactions energy: -495.344 where: short stacking energy: -207.933 Base-Backbone interact. energy: 0.007 local terms energy: -246.801840 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -69.439 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -792.528981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.528981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.928981 (E_RNA) where: Base-Base interactions energy: -448.966 where: short stacking energy: -174.912 Base-Backbone interact. energy: 0.769 local terms energy: -223.732215 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -701.407230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.407230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207230 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -160.444 Base-Backbone interact. energy: 0.678 local terms energy: -218.353545 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -684.027538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.027538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.627538 (E_RNA) where: Base-Base interactions energy: -376.281 where: short stacking energy: -160.985 Base-Backbone interact. energy: -1.754 local terms energy: -183.592711 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -640.160797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.160797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.560797 (E_RNA) where: Base-Base interactions energy: -339.320 where: short stacking energy: -135.741 Base-Backbone interact. energy: 1.112 local terms energy: -190.352869 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -479.267160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.267160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.867160 (E_RNA) where: Base-Base interactions energy: -246.902 where: short stacking energy: -94.125 Base-Backbone interact. energy: -1.179 local terms energy: -144.786113 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -382.701958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.701958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.301958 (E_RNA) where: Base-Base interactions energy: -198.768 where: short stacking energy: -94.846 Base-Backbone interact. energy: -2.422 local terms energy: -131.112327 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -905.848582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.848582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.248582 (E_RNA) where: Base-Base interactions energy: -559.253 where: short stacking energy: -224.276 Base-Backbone interact. energy: -0.800 local terms energy: -252.196014 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -883.529007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.529007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.329007 (E_RNA) where: Base-Base interactions energy: -529.198 where: short stacking energy: -212.840 Base-Backbone interact. energy: 0.116 local terms energy: -239.247336 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -59.687 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -827.282864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.282864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.682864 (E_RNA) where: Base-Base interactions energy: -461.271 where: short stacking energy: -184.364 Base-Backbone interact. energy: -1.456 local terms energy: -243.955783 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -811.254746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.254746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.854746 (E_RNA) where: Base-Base interactions energy: -460.858 where: short stacking energy: -206.858 Base-Backbone interact. energy: -0.172 local terms energy: -236.824491 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -821.376502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.376502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.776502 (E_RNA) where: Base-Base interactions energy: -478.442 where: short stacking energy: -199.433 Base-Backbone interact. energy: -0.243 local terms energy: -231.090778 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -57.167 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -702.779431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.779431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179431 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.460 local terms energy: -197.287418 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -667.287990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.287990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487990 (E_RNA) where: Base-Base interactions energy: -372.506 where: short stacking energy: -146.088 Base-Backbone interact. energy: -1.298 local terms energy: -183.683989 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -598.672058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.872058 (E_RNA) where: Base-Base interactions energy: -308.658 where: short stacking energy: -123.088 Base-Backbone interact. energy: 3.855 local terms energy: -175.069003 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -631.096865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.096865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096865 (E_RNA) where: Base-Base interactions energy: -346.020 where: short stacking energy: -127.928 Base-Backbone interact. energy: -1.336 local terms energy: -166.740503 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -348.224592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.224592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.024592 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -76.360 Base-Backbone interact. energy: 2.488 local terms energy: -156.093706 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: 0.227 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -922.673595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.673595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.273595 (E_RNA) where: Base-Base interactions energy: -546.815 where: short stacking energy: -212.698 Base-Backbone interact. energy: 1.761 local terms energy: -255.219093 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -889.919875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.919875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.719875 (E_RNA) where: Base-Base interactions energy: -555.430 where: short stacking energy: -215.812 Base-Backbone interact. energy: 0.756 local terms energy: -238.045852 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -841.762797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.762797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.162797 (E_RNA) where: Base-Base interactions energy: -488.281 where: short stacking energy: -192.057 Base-Backbone interact. energy: -0.463 local terms energy: -232.419114 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -792.963313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.963313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.563313 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -196.552 Base-Backbone interact. energy: -0.292 local terms energy: -218.524877 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -814.816680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.816680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.616680 (E_RNA) where: Base-Base interactions energy: -459.207 where: short stacking energy: -191.978 Base-Backbone interact. energy: -0.171 local terms energy: -240.238485 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -707.033559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.033559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633559 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -161.121 Base-Backbone interact. energy: 0.327 local terms energy: -202.197714 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -697.978140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.978140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178140 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -156.636 Base-Backbone interact. energy: -1.066 local terms energy: -221.896219 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -645.120314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.120314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.320314 (E_RNA) where: Base-Base interactions energy: -351.701 where: short stacking energy: -144.580 Base-Backbone interact. energy: 4.995 local terms energy: -179.614639 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -668.196629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.196629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796629 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.029 local terms energy: -170.457932 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -346.049849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.049849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.449849 (E_RNA) where: Base-Base interactions energy: -152.993 where: short stacking energy: -88.545 Base-Backbone interact. energy: -1.235 local terms energy: -161.221124 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -919.494648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.494648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.494648 (E_RNA) where: Base-Base interactions energy: -544.729 where: short stacking energy: -215.762 Base-Backbone interact. energy: -0.731 local terms energy: -257.034461 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -886.144809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.144809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.944809 (E_RNA) where: Base-Base interactions energy: -533.758 where: short stacking energy: -201.759 Base-Backbone interact. energy: -0.337 local terms energy: -254.850234 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -851.131568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.131568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.731568 (E_RNA) where: Base-Base interactions energy: -467.257 where: short stacking energy: -192.833 Base-Backbone interact. energy: -0.704 local terms energy: -260.770676 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -65.257 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -858.775732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.775732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.175732 (E_RNA) where: Base-Base interactions energy: -487.252 where: short stacking energy: -211.809 Base-Backbone interact. energy: -0.248 local terms energy: -259.676290 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -40.290 tors. eta vs tors. theta energy: -62.132 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -767.580772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.580772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.180772 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -172.462 Base-Backbone interact. energy: -1.687 local terms energy: -219.423279 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -705.385033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.385033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785033 (E_RNA) where: Base-Base interactions energy: -384.635 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.725 local terms energy: -199.425228 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -686.527802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.527802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127802 (E_RNA) where: Base-Base interactions energy: -353.821 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.733 local terms energy: -209.573746 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -665.919303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.919303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.319303 (E_RNA) where: Base-Base interactions energy: -360.488 where: short stacking energy: -134.859 Base-Backbone interact. energy: -1.694 local terms energy: -183.137616 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -647.426583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.426583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.026583 (E_RNA) where: Base-Base interactions energy: -361.698 where: short stacking energy: -135.648 Base-Backbone interact. energy: 1.728 local terms energy: -165.056148 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -326.709186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.709186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.309186 (E_RNA) where: Base-Base interactions energy: -128.259 where: short stacking energy: -38.619 Base-Backbone interact. energy: -1.102 local terms energy: -155.948726 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: 7.137 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -921.852303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.852303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.452303 (E_RNA) where: Base-Base interactions energy: -550.676 where: short stacking energy: -213.066 Base-Backbone interact. energy: -1.551 local terms energy: -256.225060 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -887.144800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.144800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.144800 (E_RNA) where: Base-Base interactions energy: -530.194 where: short stacking energy: -213.761 Base-Backbone interact. energy: 1.001 local terms energy: -258.951371 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -887.128188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.128188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.928188 (E_RNA) where: Base-Base interactions energy: -520.088 where: short stacking energy: -211.853 Base-Backbone interact. energy: -0.896 local terms energy: -250.944096 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -837.848761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.848761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.448761 (E_RNA) where: Base-Base interactions energy: -471.285 where: short stacking energy: -181.973 Base-Backbone interact. energy: -1.002 local terms energy: -243.161467 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -751.324719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.324719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.724719 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -170.982 Base-Backbone interact. energy: 0.285 local terms energy: -236.060060 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -699.728175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.728175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128175 (E_RNA) where: Base-Base interactions energy: -374.659 where: short stacking energy: -149.056 Base-Backbone interact. energy: -0.556 local terms energy: -203.912657 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -702.328253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.328253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728253 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.866 local terms energy: -201.919241 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -688.728828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.728828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.928828 (E_RNA) where: Base-Base interactions energy: -355.837 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.551 local terms energy: -213.540108 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -633.586122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.586122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.186122 (E_RNA) where: Base-Base interactions energy: -324.088 where: short stacking energy: -141.657 Base-Backbone interact. energy: 0.758 local terms energy: -196.855704 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -303.222584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.222584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.222584 (E_RNA) where: Base-Base interactions energy: -123.382 where: short stacking energy: -58.948 Base-Backbone interact. energy: -1.646 local terms energy: -151.194611 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: 0.807 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -942.448859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.448859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.848859 (E_RNA) where: Base-Base interactions energy: -568.802 where: short stacking energy: -224.646 Base-Backbone interact. energy: -0.418 local terms energy: -252.628222 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -61.564 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -900.049051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.049051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.449051 (E_RNA) where: Base-Base interactions energy: -531.296 where: short stacking energy: -199.995 Base-Backbone interact. energy: -1.758 local terms energy: -246.395083 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -878.663642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.663642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.463642 (E_RNA) where: Base-Base interactions energy: -539.202 where: short stacking energy: -218.903 Base-Backbone interact. energy: -0.020 local terms energy: -242.241087 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -60.683 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -856.136173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.136173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.136173 (E_RNA) where: Base-Base interactions energy: -504.364 where: short stacking energy: -198.500 Base-Backbone interact. energy: -0.262 local terms energy: -234.510376 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -778.378021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.378021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.978021 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -189.090 Base-Backbone interact. energy: 0.380 local terms energy: -227.338741 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -711.036589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.036589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436589 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -156.256 Base-Backbone interact. energy: 0.134 local terms energy: -211.726700 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -678.803493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.803493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.803493 (E_RNA) where: Base-Base interactions energy: -376.950 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.002 local terms energy: -184.851336 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: -117.000 (S_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: 41 Temperature: 1.250000 Total energy: -683.523641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.523641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723641 (E_RNA) where: Base-Base interactions energy: -357.196 where: short stacking energy: -138.932 Base-Backbone interact. energy: 0.366 local terms energy: -207.893636 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -656.561307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.561307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.561307 (E_RNA) where: Base-Base interactions energy: -358.740 where: short stacking energy: -127.432 Base-Backbone interact. energy: -1.365 local terms energy: -179.456240 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: -117.000 (S_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: -300.690320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.690320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.890320 (E_RNA) where: Base-Base interactions energy: -123.367 where: short stacking energy: -68.884 Base-Backbone interact. energy: -0.474 local terms energy: -148.049302 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: 2.398 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -947.844356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.844356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.044356 (E_RNA) where: Base-Base interactions energy: -561.600 where: short stacking energy: -241.329 Base-Backbone interact. energy: -0.509 local terms energy: -266.935144 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -72.068 Dist. restrs. and SS energy: -118.800 (S_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: 42 Temperature: 0.950000 Total energy: -893.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.958970 (E_RNA) where: Base-Base interactions energy: -531.921 where: short stacking energy: -193.229 Base-Backbone interact. energy: -1.457 local terms energy: -239.581117 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -885.234054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.234054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.434054 (E_RNA) where: Base-Base interactions energy: -523.880 where: short stacking energy: -207.725 Base-Backbone interact. energy: -1.103 local terms energy: -241.451784 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -60.140 Dist. restrs. and SS energy: -118.800 (S_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: -843.494055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.494055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.094055 (E_RNA) where: Base-Base interactions energy: -505.442 where: short stacking energy: -188.664 Base-Backbone interact. energy: -1.138 local terms energy: -241.514280 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -748.818588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.818588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.218588 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -179.098 Base-Backbone interact. energy: -0.688 local terms energy: -230.804731 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -728.481980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.481980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881980 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -159.414 Base-Backbone interact. energy: -1.135 local terms energy: -218.276379 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -714.338243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.338243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.138243 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -176.224 Base-Backbone interact. energy: 0.856 local terms energy: -213.656239 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -651.429882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.429882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.229882 (E_RNA) where: Base-Base interactions energy: -342.581 where: short stacking energy: -140.381 Base-Backbone interact. energy: 2.817 local terms energy: -196.466643 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: -115.200 (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: 42 Temperature: 1.300000 Total energy: -644.790791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.790791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190791 (E_RNA) where: Base-Base interactions energy: -357.848 where: short stacking energy: -136.886 Base-Backbone interact. energy: -1.701 local terms energy: -164.641757 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -356.638337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.638337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.038337 (E_RNA) where: Base-Base interactions energy: -172.078 where: short stacking energy: -70.000 Base-Backbone interact. energy: -0.241 local terms energy: -135.718908 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -939.043397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.043397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.643397 (E_RNA) where: Base-Base interactions energy: -549.611 where: short stacking energy: -220.213 Base-Backbone interact. energy: -0.379 local terms energy: -266.652721 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -904.087017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.087017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.287017 (E_RNA) where: Base-Base interactions energy: -543.221 where: short stacking energy: -214.353 Base-Backbone interact. energy: -0.011 local terms energy: -242.055260 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: -118.800 (S_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: 43 Temperature: 1.000000 Total energy: -870.090472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.090472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.090472 (E_RNA) where: Base-Base interactions energy: -508.000 where: short stacking energy: -212.625 Base-Backbone interact. energy: -0.407 local terms energy: -244.682787 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: -117.000 (S_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: -835.004018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.004018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.204018 (E_RNA) where: Base-Base interactions energy: -506.209 where: short stacking energy: -218.284 Base-Backbone interact. energy: 0.204 local terms energy: -237.198822 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -805.948598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.948598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.748598 (E_RNA) where: Base-Base interactions energy: -458.975 where: short stacking energy: -190.692 Base-Backbone interact. energy: 0.678 local terms energy: -232.451470 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -724.118434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.118434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918434 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.539 local terms energy: -213.714827 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -711.843659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.843659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.243659 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -148.560 Base-Backbone interact. energy: 0.129 local terms energy: -216.732453 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -665.788159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.788159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788159 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -144.875 Base-Backbone interact. energy: -1.339 local terms energy: -181.165090 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: -117.000 (S_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: 43 Temperature: 1.300000 Total energy: -654.816269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.816269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.216269 (E_RNA) where: Base-Base interactions energy: -346.629 where: short stacking energy: -134.714 Base-Backbone interact. energy: 2.024 local terms energy: -189.610612 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -379.323953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.323953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.723953 (E_RNA) where: Base-Base interactions energy: -180.412 where: short stacking energy: -88.835 Base-Backbone interact. energy: -1.350 local terms energy: -148.962717 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -929.946430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.946430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.546430 (E_RNA) where: Base-Base interactions energy: -547.895 where: short stacking energy: -224.964 Base-Backbone interact. energy: -2.329 local terms energy: -257.322564 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -908.756761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.756761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.356761 (E_RNA) where: Base-Base interactions energy: -534.215 where: short stacking energy: -218.462 Base-Backbone interact. energy: -0.008 local terms energy: -252.133100 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -903.889314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.889314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.089314 (E_RNA) where: Base-Base interactions energy: -530.354 where: short stacking energy: -210.354 Base-Backbone interact. energy: -1.221 local terms energy: -253.513867 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: -118.800 (S_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: -858.797695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.797695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.397695 (E_RNA) where: Base-Base interactions energy: -515.359 where: short stacking energy: -218.720 Base-Backbone interact. energy: 0.577 local terms energy: -257.615412 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -839.654860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.654860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.254860 (E_RNA) where: Base-Base interactions energy: -486.031 where: short stacking energy: -198.876 Base-Backbone interact. energy: -1.603 local terms energy: -229.620983 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -713.356223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.356223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956223 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -162.526 Base-Backbone interact. energy: 0.370 local terms energy: -205.577612 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -701.033605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.033605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433605 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.271 local terms energy: -198.010333 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -711.105886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.105886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705886 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -137.563 Base-Backbone interact. energy: 0.003 local terms energy: -208.704794 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -671.861858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.861858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661858 (E_RNA) where: Base-Base interactions energy: -374.326 where: short stacking energy: -158.329 Base-Backbone interact. energy: -1.097 local terms energy: -181.239542 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: -115.200 (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: 44 Temperature: 1.350000 Total energy: -377.822808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.822808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.422808 (E_RNA) where: Base-Base interactions energy: -186.701 where: short stacking energy: -82.302 Base-Backbone interact. energy: -1.885 local terms energy: -147.836499 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -926.775187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.775187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.375187 (E_RNA) where: Base-Base interactions energy: -545.369 where: short stacking energy: -209.671 Base-Backbone interact. energy: 1.839 local terms energy: -260.845299 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -911.872348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.872348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.072348 (E_RNA) where: Base-Base interactions energy: -535.316 where: short stacking energy: -223.856 Base-Backbone interact. energy: -0.772 local terms energy: -256.984472 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -62.581 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -67.055 Dist. restrs. and SS energy: -118.800 (S_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: 45 Temperature: 1.000000 Total energy: -863.956886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.956886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.356886 (E_RNA) where: Base-Base interactions energy: -499.734 where: short stacking energy: -196.047 Base-Backbone interact. energy: 0.498 local terms energy: -253.121340 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: -111.600 (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: -859.696371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.696371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.296371 (E_RNA) where: Base-Base interactions energy: -511.686 where: short stacking energy: -217.468 Base-Backbone interact. energy: -3.218 local terms energy: -249.392956 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -851.590476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.590476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.390476 (E_RNA) where: Base-Base interactions energy: -497.577 where: short stacking energy: -211.286 Base-Backbone interact. energy: -1.250 local terms energy: -237.563703 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -729.919945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.919945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.519945 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -159.695 Base-Backbone interact. energy: 1.204 local terms energy: -208.779082 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -704.163233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.163233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563233 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.142 local terms energy: -207.868440 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -691.290700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.290700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.490700 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.400 local terms energy: -190.338839 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -695.546646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.546646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946646 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -148.165 Base-Backbone interact. energy: 1.385 local terms energy: -184.376219 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -358.073150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.073150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.673150 (E_RNA) where: Base-Base interactions energy: -163.885 where: short stacking energy: -73.466 Base-Backbone interact. energy: 2.802 local terms energy: -155.590589 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -911.709898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.709898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.309898 (E_RNA) where: Base-Base interactions energy: -528.700 where: short stacking energy: -217.681 Base-Backbone interact. energy: -0.352 local terms energy: -260.257235 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -70.719 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -891.340199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.340199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.940199 (E_RNA) where: Base-Base interactions energy: -530.281 where: short stacking energy: -208.296 Base-Backbone interact. energy: -1.846 local terms energy: -236.813335 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -865.088902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.088902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.488902 (E_RNA) where: Base-Base interactions energy: -526.228 where: short stacking energy: -198.678 Base-Backbone interact. energy: -0.435 local terms energy: -235.826556 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -863.869283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.869283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.669283 (E_RNA) where: Base-Base interactions energy: -537.526 where: short stacking energy: -200.921 Base-Backbone interact. energy: -0.478 local terms energy: -210.665221 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -840.111377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.111377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.911377 (E_RNA) where: Base-Base interactions energy: -489.098 where: short stacking energy: -215.524 Base-Backbone interact. energy: 0.706 local terms energy: -236.519301 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -61.389 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -724.681645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.681645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281645 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -158.718 Base-Backbone interact. energy: 2.279 local terms energy: -197.475016 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -703.738590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.738590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938590 (E_RNA) where: Base-Base interactions energy: -378.562 where: short stacking energy: -151.133 Base-Backbone interact. energy: -1.695 local terms energy: -204.682420 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: -118.800 (S_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: -702.156305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.156305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.556305 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.707 local terms energy: -189.257916 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -689.228039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.228039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628039 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -132.560 Base-Backbone interact. energy: 4.514 local terms energy: -208.146043 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -350.864267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.864267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.064267 (E_RNA) where: Base-Base interactions energy: -151.012 where: short stacking energy: -65.116 Base-Backbone interact. energy: -1.910 local terms energy: -151.142297 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -925.278357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.278357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.878357 (E_RNA) where: Base-Base interactions energy: -551.540 where: short stacking energy: -220.588 Base-Backbone interact. energy: 0.545 local terms energy: -251.884041 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -894.721493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.721493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.321493 (E_RNA) where: Base-Base interactions energy: -518.544 where: short stacking energy: -213.639 Base-Backbone interact. energy: -0.988 local terms energy: -252.789757 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -848.261808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.261808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.461808 (E_RNA) where: Base-Base interactions energy: -518.713 where: short stacking energy: -198.737 Base-Backbone interact. energy: -1.607 local terms energy: -227.141443 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -60.786 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -865.610574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.610574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.410574 (E_RNA) where: Base-Base interactions energy: -520.818 where: short stacking energy: -184.589 Base-Backbone interact. energy: -1.290 local terms energy: -228.301781 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -829.030000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.030000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.230000 (E_RNA) where: Base-Base interactions energy: -485.171 where: short stacking energy: -200.864 Base-Backbone interact. energy: -0.786 local terms energy: -224.273426 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: -118.800 (S_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: 47 Temperature: 1.150000 Total energy: -734.649694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.649694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.049694 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -166.608 Base-Backbone interact. energy: -1.158 local terms energy: -209.982459 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -697.498372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.498372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.698372 (E_RNA) where: Base-Base interactions energy: -353.047 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.441 local terms energy: -225.210145 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -703.484212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.484212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684212 (E_RNA) where: Base-Base interactions energy: -380.287 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.496 local terms energy: -203.901711 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -686.608953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.608953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.008953 (E_RNA) where: Base-Base interactions energy: -369.811 where: short stacking energy: -150.484 Base-Backbone interact. energy: 3.288 local terms energy: -199.485329 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -341.084558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.084558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.284558 (E_RNA) where: Base-Base interactions energy: -143.805 where: short stacking energy: -84.576 Base-Backbone interact. energy: -3.356 local terms energy: -156.124240 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -946.057470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.057470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.657470 (E_RNA) where: Base-Base interactions energy: -546.176 where: short stacking energy: -222.613 Base-Backbone interact. energy: 0.151 local terms energy: -277.632033 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -912.252486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.252486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.852486 (E_RNA) where: Base-Base interactions energy: -541.691 where: short stacking energy: -226.846 Base-Backbone interact. energy: -0.696 local terms energy: -247.465923 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -866.801188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.801188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.601188 (E_RNA) where: Base-Base interactions energy: -504.675 where: short stacking energy: -200.534 Base-Backbone interact. energy: -0.885 local terms energy: -246.041072 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -845.418276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.418276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.818276 (E_RNA) where: Base-Base interactions energy: -494.734 where: short stacking energy: -196.638 Base-Backbone interact. energy: -2.351 local terms energy: -245.732972 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -810.843898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.843898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.243898 (E_RNA) where: Base-Base interactions energy: -454.838 where: short stacking energy: -206.693 Base-Backbone interact. energy: 1.404 local terms energy: -236.810682 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -748.536540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.536540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.736540 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -183.272 Base-Backbone interact. energy: -1.123 local terms energy: -208.749700 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -735.619522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.619522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.019522 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -148.202 Base-Backbone interact. energy: 2.799 local terms energy: -212.932005 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -691.051125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.051125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051125 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.393 local terms energy: -187.785782 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -675.081644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.081644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.481644 (E_RNA) where: Base-Base interactions energy: -361.560 where: short stacking energy: -140.325 Base-Backbone interact. energy: 2.035 local terms energy: -194.955766 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -391.049573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.049573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.649573 (E_RNA) where: Base-Base interactions energy: -197.303 where: short stacking energy: -91.867 Base-Backbone interact. energy: 1.088 local terms energy: -144.433852 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -963.162528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.162528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.762528 (E_RNA) where: Base-Base interactions energy: -563.173 where: short stacking energy: -238.087 Base-Backbone interact. energy: -1.205 local terms energy: -276.384058 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -922.820048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.820048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.420048 (E_RNA) where: Base-Base interactions energy: -545.896 where: short stacking energy: -218.651 Base-Backbone interact. energy: -0.050 local terms energy: -254.474166 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -66.258 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -866.663197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.663197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.663197 (E_RNA) where: Base-Base interactions energy: -512.736 where: short stacking energy: -198.884 Base-Backbone interact. energy: -0.470 local terms energy: -236.457285 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: -117.000 (S_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: 49 Temperature: 1.050000 Total energy: -837.454017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.454017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.854017 (E_RNA) where: Base-Base interactions energy: -507.799 where: short stacking energy: -199.070 Base-Backbone interact. energy: 0.101 local terms energy: -227.156599 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -828.510702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.510702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.110702 (E_RNA) where: Base-Base interactions energy: -459.696 where: short stacking energy: -196.475 Base-Backbone interact. energy: -0.226 local terms energy: -246.189076 where: bonds (distance) C4'-P energy: -55.622 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -736.522700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.522700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.922700 (E_RNA) where: Base-Base interactions energy: -406.180 where: short stacking energy: -167.107 Base-Backbone interact. energy: -2.027 local terms energy: -207.714907 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -700.756729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.756729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756729 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -152.830 Base-Backbone interact. energy: -1.483 local terms energy: -215.366223 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: -117.000 (S_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: 49 Temperature: 1.250000 Total energy: -708.946786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.946786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146786 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -162.557 Base-Backbone interact. energy: 0.948 local terms energy: -207.232594 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -687.380019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.380019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780019 (E_RNA) where: Base-Base interactions energy: -383.998 where: short stacking energy: -148.290 Base-Backbone interact. energy: -1.373 local terms energy: -190.409048 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -392.799230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.799230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.199230 (E_RNA) where: Base-Base interactions energy: -195.244 where: short stacking energy: -98.876 Base-Backbone interact. energy: 2.754 local terms energy: -151.709551 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -940.389983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.389983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.789983 (E_RNA) where: Base-Base interactions energy: -559.352 where: short stacking energy: -223.090 Base-Backbone interact. energy: -1.367 local terms energy: -259.071846 where: bonds (distance) C4'-P energy: -55.551 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -911.306263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.306263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.906263 (E_RNA) where: Base-Base interactions energy: -529.542 where: short stacking energy: -232.490 Base-Backbone interact. energy: -0.605 local terms energy: -258.759059 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -887.266913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.266913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.866913 (E_RNA) where: Base-Base interactions energy: -525.571 where: short stacking energy: -210.845 Base-Backbone interact. energy: -0.396 local terms energy: -247.900089 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -810.952053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.952053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.352053 (E_RNA) where: Base-Base interactions energy: -466.254 where: short stacking energy: -185.029 Base-Backbone interact. energy: -2.021 local terms energy: -240.076724 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -815.603792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.603792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.203792 (E_RNA) where: Base-Base interactions energy: -446.889 where: short stacking energy: -191.969 Base-Backbone interact. energy: 0.574 local terms energy: -246.888052 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -734.361421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.361421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.561421 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.592 local terms energy: -208.693791 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -729.025689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.025689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.625689 (E_RNA) where: Base-Base interactions energy: -388.892 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.611 local terms energy: -217.123033 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -677.484832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.484832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884832 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -143.191 Base-Backbone interact. energy: -1.127 local terms energy: -191.715078 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -681.148958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.148958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548958 (E_RNA) where: Base-Base interactions energy: -361.737 where: short stacking energy: -139.778 Base-Backbone interact. energy: 0.075 local terms energy: -198.887278 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -382.372377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.372377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.772377 (E_RNA) where: Base-Base interactions energy: -199.085 where: short stacking energy: -83.071 Base-Backbone interact. energy: -0.650 local terms energy: -134.037785 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: 3.994 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -958.303000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.303000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.903000 (E_RNA) where: Base-Base interactions energy: -579.730 where: short stacking energy: -223.904 Base-Backbone interact. energy: 2.419 local terms energy: -258.591298 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -933.847348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.847348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.447348 (E_RNA) where: Base-Base interactions energy: -539.145 where: short stacking energy: -224.587 Base-Backbone interact. energy: -0.463 local terms energy: -271.838670 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -884.879162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.879162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.479162 (E_RNA) where: Base-Base interactions energy: -522.254 where: short stacking energy: -220.576 Base-Backbone interact. energy: 0.978 local terms energy: -250.203542 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -829.410218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.410218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.010218 (E_RNA) where: Base-Base interactions energy: -463.511 where: short stacking energy: -199.930 Base-Backbone interact. energy: -0.398 local terms energy: -243.101163 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -795.335562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.335562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.735562 (E_RNA) where: Base-Base interactions energy: -456.760 where: short stacking energy: -177.831 Base-Backbone interact. energy: -0.468 local terms energy: -235.507499 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -759.053460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.053460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.653460 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.840 local terms energy: -208.832736 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -702.981298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.981298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381298 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -158.260 Base-Backbone interact. energy: 1.383 local terms energy: -201.151882 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -704.255278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.255278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455278 (E_RNA) where: Base-Base interactions energy: -374.399 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.805 local terms energy: -210.251109 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: -118.800 (S_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: 51 Temperature: 1.300000 Total energy: -679.975606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.975606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175606 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.134 local terms energy: -191.215100 where: bonds (distance) C4'-P energy: -52.999 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: -118.800 (S_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: 51 Temperature: 1.350000 Total energy: -401.807179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.807179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.207179 (E_RNA) where: Base-Base interactions energy: -190.677 where: short stacking energy: -86.585 Base-Backbone interact. energy: -1.098 local terms energy: -161.432004 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -959.472935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.472935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.872935 (E_RNA) where: Base-Base interactions energy: -571.834 where: short stacking energy: -257.671 Base-Backbone interact. energy: -1.846 local terms energy: -265.192723 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -944.858364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.858364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.858364 (E_RNA) where: Base-Base interactions energy: -559.109 where: short stacking energy: -234.087 Base-Backbone interact. energy: 0.339 local terms energy: -269.087879 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: -117.000 (S_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: 52 Temperature: 1.000000 Total energy: -871.714011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.714011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.314011 (E_RNA) where: Base-Base interactions energy: -516.455 where: short stacking energy: -193.608 Base-Backbone interact. energy: -1.327 local terms energy: -231.532023 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -832.722193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.722193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.122193 (E_RNA) where: Base-Base interactions energy: -462.921 where: short stacking energy: -198.001 Base-Backbone interact. energy: 0.203 local terms energy: -249.403947 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -53.684 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -797.343001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.343001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.543001 (E_RNA) where: Base-Base interactions energy: -472.943 where: short stacking energy: -205.626 Base-Backbone interact. energy: -0.466 local terms energy: -223.134785 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -769.079249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.079249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.679249 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -169.095 Base-Backbone interact. energy: -2.040 local terms energy: -216.142315 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -725.445325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.445325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845325 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.508 local terms energy: -207.708271 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -693.883848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.883848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883848 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -153.551 Base-Backbone interact. energy: 3.061 local terms energy: -203.499253 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -673.626829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.626829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026829 (E_RNA) where: Base-Base interactions energy: -362.634 where: short stacking energy: -137.424 Base-Backbone interact. energy: 0.055 local terms energy: -190.447426 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -396.518289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.518289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.918289 (E_RNA) where: Base-Base interactions energy: -204.178 where: short stacking energy: -94.115 Base-Backbone interact. energy: 1.483 local terms energy: -145.223799 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -973.285006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.285006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.885006 (E_RNA) where: Base-Base interactions energy: -574.571 where: short stacking energy: -236.680 Base-Backbone interact. energy: -1.560 local terms energy: -274.753628 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -926.619200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.619200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.019200 (E_RNA) where: Base-Base interactions energy: -558.836 where: short stacking energy: -226.332 Base-Backbone interact. energy: 0.263 local terms energy: -247.445928 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -878.161015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.161015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.561015 (E_RNA) where: Base-Base interactions energy: -527.399 where: short stacking energy: -197.878 Base-Backbone interact. energy: -0.554 local terms energy: -229.608749 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -839.940787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.940787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.540787 (E_RNA) where: Base-Base interactions energy: -473.823 where: short stacking energy: -205.319 Base-Backbone interact. energy: 0.682 local terms energy: -244.399241 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -809.016631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.016631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.216631 (E_RNA) where: Base-Base interactions energy: -447.615 where: short stacking energy: -174.479 Base-Backbone interact. energy: 0.782 local terms energy: -252.383700 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -754.992320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.992320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.592320 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.354 local terms energy: -221.904539 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -768.661968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.661968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.061968 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -165.220 Base-Backbone interact. energy: 0.590 local terms energy: -207.711098 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -697.402394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.402394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002394 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -151.836 Base-Backbone interact. energy: -1.114 local terms energy: -209.088752 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -681.635055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.635055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.235055 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.946 local terms energy: -187.991398 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -413.887940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.887940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.487940 (E_RNA) where: Base-Base interactions energy: -205.825 where: short stacking energy: -87.981 Base-Backbone interact. energy: 10.885 local terms energy: -168.548282 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -973.795993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.795993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.195993 (E_RNA) where: Base-Base interactions energy: -574.628 where: short stacking energy: -234.449 Base-Backbone interact. energy: -1.509 local terms energy: -277.059665 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -73.900 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -923.178896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.178896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.378896 (E_RNA) where: Base-Base interactions energy: -549.607 where: short stacking energy: -229.494 Base-Backbone interact. energy: 0.418 local terms energy: -255.189938 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: -118.800 (S_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: 54 Temperature: 1.000000 Total energy: -869.061691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.061691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.461691 (E_RNA) where: Base-Base interactions energy: -509.553 where: short stacking energy: -221.459 Base-Backbone interact. energy: 0.845 local terms energy: -239.753536 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -855.623440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.623440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.223440 (E_RNA) where: Base-Base interactions energy: -501.825 where: short stacking energy: -190.103 Base-Backbone interact. energy: -0.846 local terms energy: -230.552693 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -813.881770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.881770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.881770 (E_RNA) where: Base-Base interactions energy: -487.963 where: short stacking energy: -192.533 Base-Backbone interact. energy: 2.861 local terms energy: -220.779410 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: -108.000 (S_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: -772.443449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.443449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.043449 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -185.159 Base-Backbone interact. energy: -0.545 local terms energy: -222.056008 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -745.722850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.722850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.722850 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.683 local terms energy: -207.952063 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: -117.000 (S_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: 54 Temperature: 1.250000 Total energy: -710.222092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.222092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.822092 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.906 local terms energy: -219.358552 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -667.669317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.669317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.869317 (E_RNA) where: Base-Base interactions energy: -371.301 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.664 local terms energy: -176.905269 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: -118.800 (S_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: 54 Temperature: 1.350000 Total energy: -393.926585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.926585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.126585 (E_RNA) where: Base-Base interactions energy: -200.281 where: short stacking energy: -89.319 Base-Backbone interact. energy: 2.046 local terms energy: -148.891276 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -973.793219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.793219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.393219 (E_RNA) where: Base-Base interactions energy: -580.625 where: short stacking energy: -237.090 Base-Backbone interact. energy: -0.249 local terms energy: -270.519815 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -72.916 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -916.773385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.773385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.373385 (E_RNA) where: Base-Base interactions energy: -546.351 where: short stacking energy: -211.991 Base-Backbone interact. energy: -0.164 local terms energy: -247.858752 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -857.089585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.089585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.689585 (E_RNA) where: Base-Base interactions energy: -499.907 where: short stacking energy: -207.294 Base-Backbone interact. energy: -0.349 local terms energy: -234.434043 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -828.078202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.078202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.878202 (E_RNA) where: Base-Base interactions energy: -494.666 where: short stacking energy: -186.772 Base-Backbone interact. energy: 1.206 local terms energy: -228.418260 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -819.466663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.466663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.266663 (E_RNA) where: Base-Base interactions energy: -486.227 where: short stacking energy: -191.636 Base-Backbone interact. energy: -1.305 local terms energy: -216.734034 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -804.278483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.278483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.878483 (E_RNA) where: Base-Base interactions energy: -455.247 where: short stacking energy: -179.640 Base-Backbone interact. energy: -0.600 local terms energy: -226.031853 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -752.802343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.802343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.002343 (E_RNA) where: Base-Base interactions energy: -405.494 where: short stacking energy: -160.523 Base-Backbone interact. energy: -1.474 local terms energy: -227.034548 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -686.461296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.461296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261296 (E_RNA) where: Base-Base interactions energy: -383.498 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.047 local terms energy: -187.715805 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -668.635718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.635718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.835718 (E_RNA) where: Base-Base interactions energy: -350.484 where: short stacking energy: -140.889 Base-Backbone interact. energy: -1.112 local terms energy: -198.240563 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -118.800 (S_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: 55 Temperature: 1.350000 Total energy: -398.932795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.932795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.932795 (E_RNA) where: Base-Base interactions energy: -194.652 where: short stacking energy: -90.517 Base-Backbone interact. energy: -2.053 local terms energy: -157.228217 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: 6.953 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -967.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.410341 (E_RNA) where: Base-Base interactions energy: -574.630 where: short stacking energy: -238.797 Base-Backbone interact. energy: 0.234 local terms energy: -271.014444 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -41.914 tors. eta vs tors. theta energy: -76.273 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -945.818134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.818134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.418134 (E_RNA) where: Base-Base interactions energy: -581.315 where: short stacking energy: -225.139 Base-Backbone interact. energy: 2.383 local terms energy: -244.486355 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -63.966 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -851.851055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.851055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.451055 (E_RNA) where: Base-Base interactions energy: -484.447 where: short stacking energy: -198.815 Base-Backbone interact. energy: 0.213 local terms energy: -245.217345 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -58.959 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -843.322504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.322504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.722504 (E_RNA) where: Base-Base interactions energy: -504.546 where: short stacking energy: -200.760 Base-Backbone interact. energy: -1.421 local terms energy: -234.755773 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -843.942451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.942451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.542451 (E_RNA) where: Base-Base interactions energy: -496.295 where: short stacking energy: -206.903 Base-Backbone interact. energy: -0.399 local terms energy: -233.848047 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -776.734319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.734319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.734319 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -194.274 Base-Backbone interact. energy: 0.178 local terms energy: -222.398712 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: -117.000 (S_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: 56 Temperature: 1.200000 Total energy: -724.354214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.354214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954214 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -162.946 Base-Backbone interact. energy: 0.337 local terms energy: -200.098580 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -686.764912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.764912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164912 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.992 local terms energy: -189.938556 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -654.557044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.557044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.757044 (E_RNA) where: Base-Base interactions energy: -355.137 where: short stacking energy: -141.720 Base-Backbone interact. energy: 2.119 local terms energy: -182.739211 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: -118.800 (S_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: 56 Temperature: 1.350000 Total energy: -370.378756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.378756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.978756 (E_RNA) where: Base-Base interactions energy: -180.099 where: short stacking energy: -94.253 Base-Backbone interact. energy: -1.165 local terms energy: -138.714649 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -964.939168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.939168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.539168 (E_RNA) where: Base-Base interactions energy: -572.578 where: short stacking energy: -241.042 Base-Backbone interact. energy: 0.509 local terms energy: -270.470496 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -72.520 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -941.967492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.967492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.967492 (E_RNA) where: Base-Base interactions energy: -564.018 where: short stacking energy: -220.132 Base-Backbone interact. energy: -0.722 local terms energy: -260.227678 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -873.817308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.817308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.217308 (E_RNA) where: Base-Base interactions energy: -517.846 where: short stacking energy: -194.479 Base-Backbone interact. energy: -0.401 local terms energy: -234.969997 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: -120.600 (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: 57 Temperature: 1.050000 Total energy: -847.653456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.653456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.853456 (E_RNA) where: Base-Base interactions energy: -499.489 where: short stacking energy: -212.539 Base-Backbone interact. energy: -1.190 local terms energy: -237.175278 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -837.708089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.708089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.508089 (E_RNA) where: Base-Base interactions energy: -488.220 where: short stacking energy: -213.712 Base-Backbone interact. energy: -0.233 local terms energy: -234.055210 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -766.443891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.443891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.043891 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.451 local terms energy: -202.949759 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -706.198906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.198906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.798906 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.007 local terms energy: -191.429998 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -661.351367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.351367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.351367 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.309 local terms energy: -188.697067 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: -117.000 (S_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: 57 Temperature: 1.300000 Total energy: -675.720698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.720698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920698 (E_RNA) where: Base-Base interactions energy: -363.793 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.328 local terms energy: -192.799902 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: -118.800 (S_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: 57 Temperature: 1.350000 Total energy: -411.091275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.091275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.491275 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -98.686 Base-Backbone interact. energy: -1.483 local terms energy: -151.944476 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -945.152631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.152631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.752631 (E_RNA) where: Base-Base interactions energy: -561.484 where: short stacking energy: -217.274 Base-Backbone interact. energy: -1.232 local terms energy: -260.036721 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -956.552258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.552258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.152258 (E_RNA) where: Base-Base interactions energy: -563.490 where: short stacking energy: -243.977 Base-Backbone interact. energy: -1.164 local terms energy: -269.498297 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -78.078 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -853.467869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.467869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.867869 (E_RNA) where: Base-Base interactions energy: -490.338 where: short stacking energy: -196.875 Base-Backbone interact. energy: -1.173 local terms energy: -250.357211 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: -111.600 (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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -893.866200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.866200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.466200 (E_RNA) where: Base-Base interactions energy: -516.366 where: short stacking energy: -196.788 Base-Backbone interact. energy: -2.155 local terms energy: -252.945294 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -799.419826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.419826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.619826 (E_RNA) where: Base-Base interactions energy: -449.304 where: short stacking energy: -188.164 Base-Backbone interact. energy: -0.466 local terms energy: -230.850592 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -797.226371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.226371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.826371 (E_RNA) where: Base-Base interactions energy: -456.928 where: short stacking energy: -195.492 Base-Backbone interact. energy: 7.593 local terms energy: -225.490810 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -736.122716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.122716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.522716 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.421 local terms energy: -214.688300 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -684.085071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.085071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485071 (E_RNA) where: Base-Base interactions energy: -357.770 where: short stacking energy: -142.165 Base-Backbone interact. energy: 0.653 local terms energy: -206.367682 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -672.540304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.540304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.140304 (E_RNA) where: Base-Base interactions energy: -364.142 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.598 local terms energy: -185.399975 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -409.183018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.183018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.783018 (E_RNA) where: Base-Base interactions energy: -189.530 where: short stacking energy: -85.847 Base-Backbone interact. energy: 0.490 local terms energy: -169.743157 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -962.141521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.141521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.541521 (E_RNA) where: Base-Base interactions energy: -577.446 where: short stacking energy: -232.426 Base-Backbone interact. energy: 1.155 local terms energy: -265.250323 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -68.570 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -935.019421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.019421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.419421 (E_RNA) where: Base-Base interactions energy: -555.974 where: short stacking energy: -228.289 Base-Backbone interact. energy: 1.393 local terms energy: -259.838952 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -852.652481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.652481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.452481 (E_RNA) where: Base-Base interactions energy: -508.597 where: short stacking energy: -217.680 Base-Backbone interact. energy: -0.792 local terms energy: -237.063797 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -890.510335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.510335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.910335 (E_RNA) where: Base-Base interactions energy: -524.229 where: short stacking energy: -202.399 Base-Backbone interact. energy: 0.769 local terms energy: -246.450563 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -813.376966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.376966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.776966 (E_RNA) where: Base-Base interactions energy: -460.439 where: short stacking energy: -208.912 Base-Backbone interact. energy: 2.026 local terms energy: -234.364218 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -58.932 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -811.848675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.848675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.248675 (E_RNA) where: Base-Base interactions energy: -461.895 where: short stacking energy: -179.480 Base-Backbone interact. energy: -0.313 local terms energy: -229.039880 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -743.192872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.192872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.392872 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.927 local terms energy: -222.120310 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: -118.800 (S_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: 59 Temperature: 1.250000 Total energy: -686.252136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.252136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252136 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.358 local terms energy: -201.339938 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: -117.000 (S_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: 59 Temperature: 1.300000 Total energy: -665.687558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.687558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087558 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -146.653 Base-Backbone interact. energy: -0.400 local terms energy: -171.671689 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -391.034812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.034812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.434812 (E_RNA) where: Base-Base interactions energy: -192.247 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.441 local terms energy: -140.747038 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: 5.519 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -958.714055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.714055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.914055 (E_RNA) where: Base-Base interactions energy: -570.123 where: short stacking energy: -226.484 Base-Backbone interact. energy: -1.150 local terms energy: -268.641015 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -936.742606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.742606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.142606 (E_RNA) where: Base-Base interactions energy: -541.314 where: short stacking energy: -232.509 Base-Backbone interact. energy: -0.834 local terms energy: -273.994537 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -72.842 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -911.581471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.581471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.181471 (E_RNA) where: Base-Base interactions energy: -540.637 where: short stacking energy: -215.970 Base-Backbone interact. energy: 1.195 local terms energy: -249.739540 where: bonds (distance) C4'-P energy: -56.360 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -839.343588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.343588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.143588 (E_RNA) where: Base-Base interactions energy: -494.004 where: short stacking energy: -197.125 Base-Backbone interact. energy: 1.592 local terms energy: -240.731062 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -60.865 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -820.037661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.037661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.237661 (E_RNA) where: Base-Base interactions energy: -460.577 where: short stacking energy: -189.405 Base-Backbone interact. energy: 3.938 local terms energy: -244.599295 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: -118.800 (S_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: 60 Temperature: 1.150000 Total energy: -784.811747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.811747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.411747 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -179.093 Base-Backbone interact. energy: -0.977 local terms energy: -240.197219 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -739.733455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.733455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.133455 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -184.121 Base-Backbone interact. energy: -0.319 local terms energy: -192.684997 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -687.550498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.550498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350498 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.904 local terms energy: -201.497938 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -662.084886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.084886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.484886 (E_RNA) where: Base-Base interactions energy: -361.682 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.880 local terms energy: -178.922504 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -432.107513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.107513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.707513 (E_RNA) where: Base-Base interactions energy: -219.445 where: short stacking energy: -80.940 Base-Backbone interact. energy: 1.068 local terms energy: -136.330134 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: 5.377 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -953.200391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.200391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.600391 (E_RNA) where: Base-Base interactions energy: -560.293 where: short stacking energy: -229.947 Base-Backbone interact. energy: -0.661 local terms energy: -271.646645 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -944.296859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.296859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.896859 (E_RNA) where: Base-Base interactions energy: -566.294 where: short stacking energy: -231.846 Base-Backbone interact. energy: -0.769 local terms energy: -254.834298 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -924.840662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.240662 (E_RNA) where: Base-Base interactions energy: -542.116 where: short stacking energy: -234.234 Base-Backbone interact. energy: -0.144 local terms energy: -261.980681 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -68.668 Dist. restrs. and SS energy: -120.600 (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: 61 Temperature: 1.050000 Total energy: -824.115052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.115052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.115052 (E_RNA) where: Base-Base interactions energy: -482.214 where: short stacking energy: -206.357 Base-Backbone interact. energy: -1.240 local terms energy: -223.660760 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -798.960635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.960635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.160635 (E_RNA) where: Base-Base interactions energy: -486.318 where: short stacking energy: -206.668 Base-Backbone interact. energy: -0.535 local terms energy: -202.307720 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: -109.800 (S_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: 61 Temperature: 1.150000 Total energy: -803.545794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.545794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.745794 (E_RNA) where: Base-Base interactions energy: -472.592 where: short stacking energy: -187.193 Base-Backbone interact. energy: -0.902 local terms energy: -211.251227 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: -118.800 (S_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: -751.973746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.973746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.573746 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.754 local terms energy: -210.287554 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -675.080298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.080298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.480298 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -133.941 Base-Backbone interact. energy: -1.064 local terms energy: -188.153903 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -675.866974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.866974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.266974 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -149.572 Base-Backbone interact. energy: 1.543 local terms energy: -202.532210 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -420.985001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.985001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.985001 (E_RNA) where: Base-Base interactions energy: -220.448 where: short stacking energy: -87.194 Base-Backbone interact. energy: -0.038 local terms energy: -128.499363 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: 2.518 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -959.001479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.001479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.401479 (E_RNA) where: Base-Base interactions energy: -570.366 where: short stacking energy: -241.906 Base-Backbone interact. energy: -0.588 local terms energy: -267.447717 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -947.036428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.036428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.236428 (E_RNA) where: Base-Base interactions energy: -557.707 where: short stacking energy: -210.838 Base-Backbone interact. energy: -0.124 local terms energy: -270.406018 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -907.235681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.235681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.835681 (E_RNA) where: Base-Base interactions energy: -526.949 where: short stacking energy: -219.080 Base-Backbone interact. energy: -0.400 local terms energy: -257.486009 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -76.450 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -847.258686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.258686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.858686 (E_RNA) where: Base-Base interactions energy: -489.837 where: short stacking energy: -209.070 Base-Backbone interact. energy: -0.309 local terms energy: -234.712098 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -820.902690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.902690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.302690 (E_RNA) where: Base-Base interactions energy: -460.279 where: short stacking energy: -178.757 Base-Backbone interact. energy: -0.649 local terms energy: -239.374652 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -724.832029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.832029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.032029 (E_RNA) where: Base-Base interactions energy: -393.887 where: short stacking energy: -162.020 Base-Backbone interact. energy: 0.179 local terms energy: -221.324809 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: -109.800 (S_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: -746.090552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.090552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.490552 (E_RNA) where: Base-Base interactions energy: -431.585 where: short stacking energy: -175.015 Base-Backbone interact. energy: 2.899 local terms energy: -196.805526 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -673.861475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.861475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.061475 (E_RNA) where: Base-Base interactions energy: -363.479 where: short stacking energy: -128.950 Base-Backbone interact. energy: -1.023 local terms energy: -190.559358 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: -118.800 (S_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: 62 Temperature: 1.300000 Total energy: -673.838908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.838908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.438908 (E_RNA) where: Base-Base interactions energy: -369.732 where: short stacking energy: -155.779 Base-Backbone interact. energy: 0.077 local terms energy: -190.784352 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -354.253917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.253917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.453917 (E_RNA) where: Base-Base interactions energy: -168.688 where: short stacking energy: -66.520 Base-Backbone interact. energy: 1.468 local terms energy: -140.234497 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -960.986751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.986751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.386751 (E_RNA) where: Base-Base interactions energy: -575.602 where: short stacking energy: -224.174 Base-Backbone interact. energy: -0.360 local terms energy: -264.424795 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -916.214101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.214101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.614101 (E_RNA) where: Base-Base interactions energy: -539.841 where: short stacking energy: -202.135 Base-Backbone interact. energy: -1.811 local terms energy: -253.962503 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -896.591945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.991945 (E_RNA) where: Base-Base interactions energy: -516.239 where: short stacking energy: -213.440 Base-Backbone interact. energy: -0.046 local terms energy: -259.706286 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -45.847 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: -120.600 (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: 63 Temperature: 1.050000 Total energy: -882.803989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.803989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.203989 (E_RNA) where: Base-Base interactions energy: -515.383 where: short stacking energy: -222.046 Base-Backbone interact. energy: 0.464 local terms energy: -247.285741 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -64.634 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -833.867187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.867187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.067187 (E_RNA) where: Base-Base interactions energy: -486.378 where: short stacking energy: -193.939 Base-Backbone interact. energy: 0.184 local terms energy: -228.873089 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -799.914591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.914591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.514591 (E_RNA) where: Base-Base interactions energy: -460.054 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.455 local terms energy: -217.005040 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -677.382799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.382799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.982799 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.776 local terms energy: -188.606371 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -700.728530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.728530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728530 (E_RNA) where: Base-Base interactions energy: -390.780 where: short stacking energy: -161.145 Base-Backbone interact. energy: 0.487 local terms energy: -193.435494 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: -117.000 (S_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: 63 Temperature: 1.300000 Total energy: -662.481269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.481269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881269 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -131.681 Base-Backbone interact. energy: -0.306 local terms energy: -189.308169 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -389.659340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.659340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.659340 (E_RNA) where: Base-Base interactions energy: -189.467 where: short stacking energy: -91.455 Base-Backbone interact. energy: 0.346 local terms energy: -155.539039 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: 2.980 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -963.255344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.255344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.455344 (E_RNA) where: Base-Base interactions energy: -564.787 where: short stacking energy: -225.144 Base-Backbone interact. energy: 0.027 local terms energy: -279.695299 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -76.460 Dist. restrs. and SS energy: -118.800 (S_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: 64 Temperature: 0.950000 Total energy: -943.101804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.101804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.301804 (E_RNA) where: Base-Base interactions energy: -571.209 where: short stacking energy: -226.181 Base-Backbone interact. energy: 0.461 local terms energy: -253.554152 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -923.354230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.354230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.954230 (E_RNA) where: Base-Base interactions energy: -532.430 where: short stacking energy: -216.499 Base-Backbone interact. energy: -0.406 local terms energy: -268.118706 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -73.416 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -828.257086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.257086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.657086 (E_RNA) where: Base-Base interactions energy: -451.343 where: short stacking energy: -197.136 Base-Backbone interact. energy: -0.243 local terms energy: -256.071732 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -852.713280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.713280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.913280 (E_RNA) where: Base-Base interactions energy: -489.924 where: short stacking energy: -196.529 Base-Backbone interact. energy: -1.614 local terms energy: -242.375431 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -796.625799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.625799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.625799 (E_RNA) where: Base-Base interactions energy: -447.690 where: short stacking energy: -190.714 Base-Backbone interact. energy: 0.176 local terms energy: -232.111704 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -742.735959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.735959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.135959 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -150.463 Base-Backbone interact. energy: -1.089 local terms energy: -214.214850 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -683.490881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.490881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490881 (E_RNA) where: Base-Base interactions energy: -366.325 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.682 local terms energy: -199.483049 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: -117.000 (S_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: 64 Temperature: 1.300000 Total energy: -676.019286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.019286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419286 (E_RNA) where: Base-Base interactions energy: -366.766 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.586 local terms energy: -188.066973 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -376.807004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.807004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.207004 (E_RNA) where: Base-Base interactions energy: -171.335 where: short stacking energy: -81.030 Base-Backbone interact. energy: 0.575 local terms energy: -157.447649 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -965.641535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.641535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.241535 (E_RNA) where: Base-Base interactions energy: -560.785 where: short stacking energy: -228.840 Base-Backbone interact. energy: -0.577 local terms energy: -281.879596 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -73.330 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -909.477552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.477552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.077552 (E_RNA) where: Base-Base interactions energy: -538.567 where: short stacking energy: -230.879 Base-Backbone interact. energy: -0.342 local terms energy: -248.169286 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -913.480345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.480345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.680345 (E_RNA) where: Base-Base interactions energy: -523.967 where: short stacking energy: -220.377 Base-Backbone interact. energy: 0.275 local terms energy: -270.987421 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: -118.800 (S_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: 65 Temperature: 1.050000 Total energy: -852.404244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.404244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.604244 (E_RNA) where: Base-Base interactions energy: -505.246 where: short stacking energy: -204.738 Base-Backbone interact. energy: -3.501 local terms energy: -224.857552 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -53.643 Dist. restrs. and SS energy: -118.800 (S_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: 65 Temperature: 1.100000 Total energy: -818.223406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.223406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.623406 (E_RNA) where: Base-Base interactions energy: -481.183 where: short stacking energy: -208.044 Base-Backbone interact. energy: -0.962 local terms energy: -215.478114 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -722.398288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.398288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598288 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.672 local terms energy: -179.699556 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: -118.800 (S_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: -793.822663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.822663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.222663 (E_RNA) where: Base-Base interactions energy: -457.505 where: short stacking energy: -189.493 Base-Backbone interact. energy: -1.113 local terms energy: -214.604313 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -711.161305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.161305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561305 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.144 local terms energy: -210.246370 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -698.343976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.343976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343976 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -145.163 Base-Backbone interact. energy: 3.226 local terms energy: -212.323155 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: -117.000 (S_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: 65 Temperature: 1.350000 Total energy: -359.168683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.168683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.968683 (E_RNA) where: Base-Base interactions energy: -173.733 where: short stacking energy: -91.460 Base-Backbone interact. energy: 5.046 local terms energy: -147.281157 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -962.378329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.378329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.578329 (E_RNA) where: Base-Base interactions energy: -577.990 where: short stacking energy: -244.039 Base-Backbone interact. energy: 0.674 local terms energy: -266.262165 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -72.175 Dist. restrs. and SS energy: -118.800 (S_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: 66 Temperature: 0.950000 Total energy: -922.074038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.074038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.274038 (E_RNA) where: Base-Base interactions energy: -533.447 where: short stacking energy: -206.437 Base-Backbone interact. energy: -2.004 local terms energy: -267.823286 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -61.436 Dist. restrs. and SS energy: -118.800 (S_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: 66 Temperature: 1.000000 Total energy: -869.234579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.234579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.634579 (E_RNA) where: Base-Base interactions energy: -508.248 where: short stacking energy: -223.727 Base-Backbone interact. energy: -1.138 local terms energy: -239.248868 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -65.864 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -889.300219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.300219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.900219 (E_RNA) where: Base-Base interactions energy: -520.994 where: short stacking energy: -203.432 Base-Backbone interact. energy: 0.427 local terms energy: -246.334062 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -810.665416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.665416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.265416 (E_RNA) where: Base-Base interactions energy: -447.313 where: short stacking energy: -181.176 Base-Backbone interact. energy: 0.079 local terms energy: -241.031860 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -719.105436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.105436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705436 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -155.512 Base-Backbone interact. energy: -1.394 local terms energy: -213.235055 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -762.504235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.504235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.704235 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -169.530 Base-Backbone interact. energy: -1.445 local terms energy: -218.799685 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: -118.800 (S_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: 66 Temperature: 1.250000 Total energy: -708.593468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.593468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193468 (E_RNA) where: Base-Base interactions energy: -367.079 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.556 local terms energy: -218.558082 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -686.835896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.835896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.835896 (E_RNA) where: Base-Base interactions energy: -365.098 where: short stacking energy: -150.963 Base-Backbone interact. energy: 3.061 local terms energy: -207.799432 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: -117.000 (S_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: 66 Temperature: 1.350000 Total energy: -355.813777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.813777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.213777 (E_RNA) where: Base-Base interactions energy: -153.919 where: short stacking energy: -75.625 Base-Backbone interact. energy: -1.492 local terms energy: -160.802713 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -977.265372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.265372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.665372 (E_RNA) where: Base-Base interactions energy: -572.878 where: short stacking energy: -235.615 Base-Backbone interact. energy: -0.536 local terms energy: -283.250719 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -925.841299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.841299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.441299 (E_RNA) where: Base-Base interactions energy: -557.705 where: short stacking energy: -213.661 Base-Backbone interact. energy: -0.821 local terms energy: -244.915864 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -874.810671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.810671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.210671 (E_RNA) where: Base-Base interactions energy: -511.552 where: short stacking energy: -201.677 Base-Backbone interact. energy: -0.457 local terms energy: -242.202199 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -898.633536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.633536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.633536 (E_RNA) where: Base-Base interactions energy: -525.111 where: short stacking energy: -221.964 Base-Backbone interact. energy: 0.095 local terms energy: -256.617745 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -797.108738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.108738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.508738 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.662 local terms energy: -238.023643 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -708.895998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.895998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.895998 (E_RNA) where: Base-Base interactions energy: -377.866 where: short stacking energy: -145.313 Base-Backbone interact. energy: -1.279 local terms energy: -212.750288 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: -117.000 (S_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: 67 Temperature: 1.200000 Total energy: -704.285559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.285559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685559 (E_RNA) where: Base-Base interactions energy: -385.058 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.068 local terms energy: -198.559629 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -709.657581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.657581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.857581 (E_RNA) where: Base-Base interactions energy: -376.975 where: short stacking energy: -167.829 Base-Backbone interact. energy: 0.164 local terms energy: -214.046464 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: -118.800 (S_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: 67 Temperature: 1.300000 Total energy: -690.333670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.333670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533670 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -138.326 Base-Backbone interact. energy: -0.198 local terms energy: -196.672714 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -118.800 (S_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: 67 Temperature: 1.350000 Total energy: -360.095895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.095895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.895895 (E_RNA) where: Base-Base interactions energy: -178.581 where: short stacking energy: -80.914 Base-Backbone interact. energy: 2.123 local terms energy: -140.437848 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -959.529017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.529017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.129017 (E_RNA) where: Base-Base interactions energy: -565.597 where: short stacking energy: -229.181 Base-Backbone interact. energy: -0.710 local terms energy: -270.822107 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -77.190 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -921.541775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.541775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.941775 (E_RNA) where: Base-Base interactions energy: -553.112 where: short stacking energy: -208.465 Base-Backbone interact. energy: -0.961 local terms energy: -246.869354 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -914.443271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.443271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.843271 (E_RNA) where: Base-Base interactions energy: -531.642 where: short stacking energy: -237.946 Base-Backbone interact. energy: -1.503 local terms energy: -260.698454 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -73.222 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -866.518802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.518802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.118802 (E_RNA) where: Base-Base interactions energy: -492.244 where: short stacking energy: -214.788 Base-Backbone interact. energy: 1.143 local terms energy: -253.017569 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -816.628688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.628688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.028688 (E_RNA) where: Base-Base interactions energy: -461.476 where: short stacking energy: -193.930 Base-Backbone interact. energy: -1.327 local terms energy: -233.225258 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -716.495913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.495913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495913 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -153.106 Base-Backbone interact. energy: 0.977 local terms energy: -200.816674 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -711.273400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.273400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.673400 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -165.310 Base-Backbone interact. energy: -1.034 local terms energy: -214.793417 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: -120.600 (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: 68 Temperature: 1.250000 Total energy: -707.448581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.448581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.248581 (E_RNA) where: Base-Base interactions energy: -384.873 where: short stacking energy: -148.293 Base-Backbone interact. energy: -2.176 local terms energy: -205.199965 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -673.139173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.139173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.339173 (E_RNA) where: Base-Base interactions energy: -370.866 where: short stacking energy: -154.059 Base-Backbone interact. energy: -1.825 local terms energy: -190.648127 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: -109.800 (S_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: 68 Temperature: 1.350000 Total energy: -347.058558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.058558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.658558 (E_RNA) where: Base-Base interactions energy: -204.070 where: short stacking energy: -91.234 Base-Backbone interact. energy: 1.098 local terms energy: -102.686508 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -960.735970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.735970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.335970 (E_RNA) where: Base-Base interactions energy: -571.012 where: short stacking energy: -239.647 Base-Backbone interact. energy: 0.857 local terms energy: -268.180701 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -74.758 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -939.679749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.679749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.279749 (E_RNA) where: Base-Base interactions energy: -560.175 where: short stacking energy: -218.697 Base-Backbone interact. energy: -1.508 local terms energy: -255.596791 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -913.107061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.107061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.707061 (E_RNA) where: Base-Base interactions energy: -527.372 where: short stacking energy: -221.196 Base-Backbone interact. energy: -0.823 local terms energy: -262.512057 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -859.079275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.079275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.479275 (E_RNA) where: Base-Base interactions energy: -501.234 where: short stacking energy: -217.872 Base-Backbone interact. energy: -0.210 local terms energy: -237.034905 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -802.073116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.073116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.673116 (E_RNA) where: Base-Base interactions energy: -450.422 where: short stacking energy: -199.434 Base-Backbone interact. energy: 0.281 local terms energy: -229.531845 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -753.056659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.056659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.656659 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -167.451 Base-Backbone interact. energy: -1.822 local terms energy: -228.053656 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -676.878428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.878428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278428 (E_RNA) where: Base-Base interactions energy: -362.768 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.258 local terms energy: -193.252130 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: -120.600 (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: 69 Temperature: 1.250000 Total energy: -717.230350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.630350 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -157.502 Base-Backbone interact. energy: -1.415 local terms energy: -208.317174 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -679.725079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.725079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725079 (E_RNA) where: Base-Base interactions energy: -372.620 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.331 local terms energy: -189.774235 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: -117.000 (S_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: 69 Temperature: 1.350000 Total energy: -329.995306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.995306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.795306 (E_RNA) where: Base-Base interactions energy: -149.639 where: short stacking energy: -76.689 Base-Backbone interact. energy: 3.025 local terms energy: -149.181589 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -972.670536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.670536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.270536 (E_RNA) where: Base-Base interactions energy: -569.509 where: short stacking energy: -240.164 Base-Backbone interact. energy: -0.336 local terms energy: -280.425600 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -78.398 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -921.376192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.376192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.976192 (E_RNA) where: Base-Base interactions energy: -542.263 where: short stacking energy: -212.301 Base-Backbone interact. energy: -0.394 local terms energy: -256.319580 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -59.761 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -914.663328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.663328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.063328 (E_RNA) where: Base-Base interactions energy: -547.149 where: short stacking energy: -229.799 Base-Backbone interact. energy: -1.844 local terms energy: -245.069826 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -858.836473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.836473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.436473 (E_RNA) where: Base-Base interactions energy: -509.071 where: short stacking energy: -205.012 Base-Backbone interact. energy: -1.203 local terms energy: -226.162089 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -820.472908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.472908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.672908 (E_RNA) where: Base-Base interactions energy: -466.400 where: short stacking energy: -193.305 Base-Backbone interact. energy: -0.542 local terms energy: -234.731712 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: -118.800 (S_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: -752.089771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.089771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.889771 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.497 local terms energy: -225.975506 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -761.892450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.892450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.292450 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -179.528 Base-Backbone interact. energy: 1.270 local terms energy: -205.173056 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -680.375051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.375051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.775051 (E_RNA) where: Base-Base interactions energy: -368.775 where: short stacking energy: -141.235 Base-Backbone interact. energy: -1.426 local terms energy: -189.574381 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -688.526866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.526866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.526866 (E_RNA) where: Base-Base interactions energy: -398.123 where: short stacking energy: -148.419 Base-Backbone interact. energy: 1.418 local terms energy: -174.821603 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: -117.000 (S_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: 70 Temperature: 1.350000 Total energy: -324.554718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.554718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.554718 (E_RNA) where: Base-Base interactions energy: -145.261 where: short stacking energy: -64.908 Base-Backbone interact. energy: -0.240 local terms energy: -143.054327 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: 12.040 Dist. restrs. and SS energy: -36.000 (S_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: -960.973932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.973932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.573932 (E_RNA) where: Base-Base interactions energy: -561.409 where: short stacking energy: -231.841 Base-Backbone interact. energy: 1.311 local terms energy: -278.475447 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -934.149000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.149000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.149000 (E_RNA) where: Base-Base interactions energy: -558.717 where: short stacking energy: -233.174 Base-Backbone interact. energy: -0.394 local terms energy: -258.038110 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: -117.000 (S_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: 71 Temperature: 1.000000 Total energy: -889.733058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.733058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.133058 (E_RNA) where: Base-Base interactions energy: -521.189 where: short stacking energy: -210.642 Base-Backbone interact. energy: 0.460 local terms energy: -248.404502 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -844.397110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.397110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.997110 (E_RNA) where: Base-Base interactions energy: -472.665 where: short stacking energy: -198.568 Base-Backbone interact. energy: -1.695 local terms energy: -247.637219 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -68.307 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -818.069468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.069468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.669468 (E_RNA) where: Base-Base interactions energy: -460.931 where: short stacking energy: -199.446 Base-Backbone interact. energy: -0.249 local terms energy: -234.489284 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -60.373 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -803.212464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.212464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.612464 (E_RNA) where: Base-Base interactions energy: -445.494 where: short stacking energy: -196.933 Base-Backbone interact. energy: -0.757 local terms energy: -236.361191 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -775.197662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.197662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.597662 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.227 local terms energy: -223.705539 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -692.480850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.480850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080850 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -147.494 Base-Backbone interact. energy: -1.711 local terms energy: -194.827013 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -673.598442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.598442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.998442 (E_RNA) where: Base-Base interactions energy: -358.993 where: short stacking energy: -139.667 Base-Backbone interact. energy: 0.325 local terms energy: -194.330993 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -368.259449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.259449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.659449 (E_RNA) where: Base-Base interactions energy: -206.694 where: short stacking energy: -95.360 Base-Backbone interact. energy: 1.233 local terms energy: -123.198660 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -974.280229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.280229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.880229 (E_RNA) where: Base-Base interactions energy: -582.975 where: short stacking energy: -240.949 Base-Backbone interact. energy: -0.692 local terms energy: -268.213223 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -934.011400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.011400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.611400 (E_RNA) where: Base-Base interactions energy: -556.106 where: short stacking energy: -219.286 Base-Backbone interact. energy: -0.169 local terms energy: -255.336063 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -902.378418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.378418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.578418 (E_RNA) where: Base-Base interactions energy: -530.605 where: short stacking energy: -219.620 Base-Backbone interact. energy: 2.262 local terms energy: -255.235286 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -860.963171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.963171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.963171 (E_RNA) where: Base-Base interactions energy: -488.544 where: short stacking energy: -184.983 Base-Backbone interact. energy: -2.125 local terms energy: -253.294870 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: -117.000 (S_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: 72 Temperature: 1.100000 Total energy: -794.432466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.432466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.032466 (E_RNA) where: Base-Base interactions energy: -450.046 where: short stacking energy: -189.191 Base-Backbone interact. energy: 0.711 local terms energy: -222.697458 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -64.104 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -801.270799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.270799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.470799 (E_RNA) where: Base-Base interactions energy: -455.794 where: short stacking energy: -203.828 Base-Backbone interact. energy: -1.384 local terms energy: -225.292878 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: -118.800 (S_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: 72 Temperature: 1.200000 Total energy: -741.366642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.366642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.766642 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.542 local terms energy: -212.923468 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -681.787489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.787489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187489 (E_RNA) where: Base-Base interactions energy: -368.721 where: short stacking energy: -131.090 Base-Backbone interact. energy: 1.844 local terms energy: -194.310622 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -659.848610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.848610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.448610 (E_RNA) where: Base-Base interactions energy: -367.085 where: short stacking energy: -164.694 Base-Backbone interact. energy: 2.724 local terms energy: -173.087426 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -371.538257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.538257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.138257 (E_RNA) where: Base-Base interactions energy: -189.735 where: short stacking energy: -105.703 Base-Backbone interact. energy: 2.258 local terms energy: -142.661156 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -967.422130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.422130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.022130 (E_RNA) where: Base-Base interactions energy: -589.322 where: short stacking energy: -213.809 Base-Backbone interact. energy: 1.572 local terms energy: -257.271705 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -937.391507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.391507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.991507 (E_RNA) where: Base-Base interactions energy: -575.194 where: short stacking energy: -226.266 Base-Backbone interact. energy: 3.399 local terms energy: -243.196581 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -56.752 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -58.830 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -878.595645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.595645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.795645 (E_RNA) where: Base-Base interactions energy: -514.905 where: short stacking energy: -211.018 Base-Backbone interact. energy: 0.803 local terms energy: -245.693592 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -821.257447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.257447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.457447 (E_RNA) where: Base-Base interactions energy: -464.076 where: short stacking energy: -198.417 Base-Backbone interact. energy: -1.058 local terms energy: -237.323786 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -819.041943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.041943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.441943 (E_RNA) where: Base-Base interactions energy: -472.110 where: short stacking energy: -204.754 Base-Backbone interact. energy: -0.959 local terms energy: -225.372545 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -789.836268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.836268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.836268 (E_RNA) where: Base-Base interactions energy: -465.287 where: short stacking energy: -182.997 Base-Backbone interact. energy: 2.052 local terms energy: -209.600926 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: -117.000 (S_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: 73 Temperature: 1.200000 Total energy: -717.419842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.419842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.819842 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -154.778 Base-Backbone interact. energy: 4.479 local terms energy: -220.421754 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -685.718592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.718592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.118592 (E_RNA) where: Base-Base interactions energy: -365.032 where: short stacking energy: -150.212 Base-Backbone interact. energy: -2.823 local terms energy: -197.262944 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -684.683263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.683263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.483263 (E_RNA) where: Base-Base interactions energy: -367.850 where: short stacking energy: -152.869 Base-Backbone interact. energy: -1.699 local terms energy: -199.933983 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: -115.200 (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: 73 Temperature: 1.350000 Total energy: -360.370580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.370580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.170580 (E_RNA) where: Base-Base interactions energy: -174.340 where: short stacking energy: -80.660 Base-Backbone interact. energy: -0.129 local terms energy: -142.701412 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -994.056183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.056183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.656183 (E_RNA) where: Base-Base interactions energy: -589.974 where: short stacking energy: -247.476 Base-Backbone interact. energy: -1.301 local terms energy: -280.380918 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -933.229099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.229099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.629099 (E_RNA) where: Base-Base interactions energy: -554.197 where: short stacking energy: -212.997 Base-Backbone interact. energy: -0.950 local terms energy: -257.481757 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -918.979625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.979625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.179625 (E_RNA) where: Base-Base interactions energy: -555.484 where: short stacking energy: -233.661 Base-Backbone interact. energy: -0.282 local terms energy: -244.413992 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -844.504052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.504052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.904052 (E_RNA) where: Base-Base interactions energy: -499.562 where: short stacking energy: -212.949 Base-Backbone interact. energy: 0.228 local terms energy: -224.570136 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -813.833674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.833674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.033674 (E_RNA) where: Base-Base interactions energy: -463.650 where: short stacking energy: -191.898 Base-Backbone interact. energy: -0.365 local terms energy: -231.018800 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: -118.800 (S_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: 74 Temperature: 1.150000 Total energy: -813.688331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.688331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.888331 (E_RNA) where: Base-Base interactions energy: -450.880 where: short stacking energy: -193.383 Base-Backbone interact. energy: -3.134 local terms energy: -240.874308 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -67.575 Dist. restrs. and SS energy: -118.800 (S_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: -735.942072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.942072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.142072 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.592 local terms energy: -211.027621 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -680.552743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.552743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552743 (E_RNA) where: Base-Base interactions energy: -365.068 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.424 local terms energy: -207.061008 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: -108.000 (S_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: 74 Temperature: 1.300000 Total energy: -664.044638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.044638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.444638 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -136.620 Base-Backbone interact. energy: -1.127 local terms energy: -186.943242 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -364.337071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.337071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.137071 (E_RNA) where: Base-Base interactions energy: -185.123 where: short stacking energy: -73.651 Base-Backbone interact. energy: 3.064 local terms energy: -139.078811 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: 12.240 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -982.842044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.842044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.242044 (E_RNA) where: Base-Base interactions energy: -605.584 where: short stacking energy: -233.956 Base-Backbone interact. energy: 0.088 local terms energy: -256.745969 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -67.330 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -945.355927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.355927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.355927 (E_RNA) where: Base-Base interactions energy: -567.701 where: short stacking energy: -224.185 Base-Backbone interact. energy: -0.260 local terms energy: -260.395491 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -73.712 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -928.019824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.019824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.619824 (E_RNA) where: Base-Base interactions energy: -556.520 where: short stacking energy: -221.738 Base-Backbone interact. energy: -0.145 local terms energy: -248.954671 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -865.446533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.446533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.046533 (E_RNA) where: Base-Base interactions energy: -502.676 where: short stacking energy: -212.539 Base-Backbone interact. energy: 2.303 local terms energy: -242.673978 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -827.754411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.754411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.354411 (E_RNA) where: Base-Base interactions energy: -474.565 where: short stacking energy: -188.063 Base-Backbone interact. energy: -1.752 local terms energy: -229.037998 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -759.213148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.213148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.813148 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -181.188 Base-Backbone interact. energy: 1.135 local terms energy: -220.576151 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -696.592114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.592114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.992114 (E_RNA) where: Base-Base interactions energy: -362.815 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.828 local terms energy: -212.348205 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -707.719910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.719910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719910 (E_RNA) where: Base-Base interactions energy: -388.878 where: short stacking energy: -167.562 Base-Backbone interact. energy: 0.321 local terms energy: -202.163606 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -683.559984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.559984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.959984 (E_RNA) where: Base-Base interactions energy: -361.904 where: short stacking energy: -134.391 Base-Backbone interact. energy: 0.157 local terms energy: -201.212422 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -333.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.962771 (E_RNA) where: Base-Base interactions energy: -147.346 where: short stacking energy: -70.553 Base-Backbone interact. energy: -0.371 local terms energy: -146.245424 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: 1.346 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -987.363989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.363989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.763989 (E_RNA) where: Base-Base interactions energy: -586.243 where: short stacking energy: -232.980 Base-Backbone interact. energy: -1.119 local terms energy: -279.401765 where: bonds (distance) C4'-P energy: -56.778 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -935.374316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.374316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.974316 (E_RNA) where: Base-Base interactions energy: -570.593 where: short stacking energy: -222.937 Base-Backbone interact. energy: -1.566 local terms energy: -240.815436 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -933.993661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.993661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.393661 (E_RNA) where: Base-Base interactions energy: -558.837 where: short stacking energy: -229.197 Base-Backbone interact. energy: -0.373 local terms energy: -254.183333 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -57.673 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -833.742832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.742832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.342832 (E_RNA) where: Base-Base interactions energy: -476.722 where: short stacking energy: -207.154 Base-Backbone interact. energy: -1.363 local terms energy: -233.257890 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -822.769731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.769731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.969731 (E_RNA) where: Base-Base interactions energy: -466.330 where: short stacking energy: -196.817 Base-Backbone interact. energy: -1.629 local terms energy: -236.010228 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -779.427170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.427170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.827170 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -184.395 Base-Backbone interact. energy: 0.290 local terms energy: -215.249295 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -740.321357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.321357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.721357 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -178.982 Base-Backbone interact. energy: -0.560 local terms energy: -211.560562 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -680.288390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.288390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088390 (E_RNA) where: Base-Base interactions energy: -357.981 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.760 local terms energy: -206.346786 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: -115.200 (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: 76 Temperature: 1.300000 Total energy: -659.956543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.956543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.356543 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -141.743 Base-Backbone interact. energy: 0.207 local terms energy: -183.382844 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -324.522920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.522920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.522920 (E_RNA) where: Base-Base interactions energy: -127.917 where: short stacking energy: -59.184 Base-Backbone interact. energy: -1.332 local terms energy: -159.273360 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: 5.750 Dist. restrs. and SS energy: -36.000 (S_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: -971.327158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.327158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.927158 (E_RNA) where: Base-Base interactions energy: -568.685 where: short stacking energy: -222.644 Base-Backbone interact. energy: -0.723 local terms energy: -279.519545 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -71.268 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -956.442565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.442565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.042565 (E_RNA) where: Base-Base interactions energy: -561.137 where: short stacking energy: -206.309 Base-Backbone interact. energy: -3.282 local terms energy: -269.624007 where: bonds (distance) C4'-P energy: -57.910 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -942.710810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.710810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.110810 (E_RNA) where: Base-Base interactions energy: -547.345 where: short stacking energy: -235.028 Base-Backbone interact. energy: -0.504 local terms energy: -274.261746 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -870.706197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.706197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.906197 (E_RNA) where: Base-Base interactions energy: -510.129 where: short stacking energy: -202.765 Base-Backbone interact. energy: -0.712 local terms energy: -241.065571 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -55.775 Dist. restrs. and SS energy: -118.800 (S_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: 77 Temperature: 1.100000 Total energy: -810.468154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.468154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.668154 (E_RNA) where: Base-Base interactions energy: -459.971 where: short stacking energy: -194.031 Base-Backbone interact. energy: 0.043 local terms energy: -231.740180 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -771.532693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.532693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.932693 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -181.259 Base-Backbone interact. energy: -1.172 local terms energy: -223.288987 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -57.327 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -723.519907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.519907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.119907 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -144.952 Base-Backbone interact. energy: 0.134 local terms energy: -207.404353 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -746.986515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.986515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.386515 (E_RNA) where: Base-Base interactions energy: -411.250 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.794 local terms energy: -214.342920 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -654.835312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.835312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035312 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.371 local terms energy: -178.846299 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: -118.800 (S_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: 77 Temperature: 1.350000 Total energy: -342.073138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.073138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.873138 (E_RNA) where: Base-Base interactions energy: -143.199 where: short stacking energy: -75.310 Base-Backbone interact. energy: 1.444 local terms energy: -157.118547 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -971.203090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.203090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.603090 (E_RNA) where: Base-Base interactions energy: -575.467 where: short stacking energy: -233.751 Base-Backbone interact. energy: -0.415 local terms energy: -274.721069 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -74.450 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -904.290223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.290223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.690223 (E_RNA) where: Base-Base interactions energy: -531.574 where: short stacking energy: -217.885 Base-Backbone interact. energy: -2.110 local terms energy: -250.007061 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -62.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -962.067115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.067115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.467115 (E_RNA) where: Base-Base interactions energy: -566.292 where: short stacking energy: -213.736 Base-Backbone interact. energy: -1.421 local terms energy: -273.754213 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -867.996454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.996454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.196454 (E_RNA) where: Base-Base interactions energy: -504.887 where: short stacking energy: -203.036 Base-Backbone interact. energy: -0.431 local terms energy: -243.878157 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -822.206479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.206479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.806479 (E_RNA) where: Base-Base interactions energy: -474.397 where: short stacking energy: -185.460 Base-Backbone interact. energy: 0.660 local terms energy: -226.069213 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -794.091741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.091741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.691741 (E_RNA) where: Base-Base interactions energy: -438.297 where: short stacking energy: -179.323 Base-Backbone interact. energy: -0.572 local terms energy: -232.822247 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -770.989045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.989045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.389045 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -165.760 Base-Backbone interact. energy: 1.774 local terms energy: -227.340555 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -759.420177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.420177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.620177 (E_RNA) where: Base-Base interactions energy: -438.806 where: short stacking energy: -177.233 Base-Backbone interact. energy: -0.252 local terms energy: -201.561836 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -690.314442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.314442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914442 (E_RNA) where: Base-Base interactions energy: -372.215 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.946 local terms energy: -194.754015 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -353.736616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.736616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.536616 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -80.656 Base-Backbone interact. energy: 0.079 local terms energy: -142.447914 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -974.542304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.542304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.942304 (E_RNA) where: Base-Base interactions energy: -577.114 where: short stacking energy: -241.228 Base-Backbone interact. energy: -1.773 local terms energy: -275.055520 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -73.615 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -929.303089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.303089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.703089 (E_RNA) where: Base-Base interactions energy: -557.782 where: short stacking energy: -223.789 Base-Backbone interact. energy: -0.280 local terms energy: -250.641420 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -935.996953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.996953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.996953 (E_RNA) where: Base-Base interactions energy: -564.179 where: short stacking energy: -209.567 Base-Backbone interact. energy: -0.760 local terms energy: -254.058100 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -847.512290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.512290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.712290 (E_RNA) where: Base-Base interactions energy: -478.310 where: short stacking energy: -204.518 Base-Backbone interact. energy: -0.818 local terms energy: -249.584551 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -801.107780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.107780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.507780 (E_RNA) where: Base-Base interactions energy: -461.557 where: short stacking energy: -194.739 Base-Backbone interact. energy: -0.632 local terms energy: -218.319253 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -784.012577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.012577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.212577 (E_RNA) where: Base-Base interactions energy: -448.093 where: short stacking energy: -180.069 Base-Backbone interact. energy: -0.332 local terms energy: -216.787308 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -55.132 Dist. restrs. and SS energy: -118.800 (S_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: 79 Temperature: 1.200000 Total energy: -759.281228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.281228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.681228 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -193.779 Base-Backbone interact. energy: 0.519 local terms energy: -202.224532 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -58.244 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -730.634703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.634703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.034703 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -179.278 Base-Backbone interact. energy: 0.605 local terms energy: -187.023140 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -699.217987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.217987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217987 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -145.321 Base-Backbone interact. energy: 0.183 local terms energy: -194.716831 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: -117.000 (S_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: 79 Temperature: 1.350000 Total energy: -376.655554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.655554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.255554 (E_RNA) where: Base-Base interactions energy: -177.510 where: short stacking energy: -76.618 Base-Backbone interact. energy: -1.254 local terms energy: -147.491148 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -965.748123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.748123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.348123 (E_RNA) where: Base-Base interactions energy: -590.246 where: short stacking energy: -217.794 Base-Backbone interact. energy: -2.425 local terms energy: -250.677158 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -64.182 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -949.170206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.170206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.770206 (E_RNA) where: Base-Base interactions energy: -564.824 where: short stacking energy: -212.667 Base-Backbone interact. energy: -1.208 local terms energy: -260.737697 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -57.684 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -69.593 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -929.920824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.920824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.520824 (E_RNA) where: Base-Base interactions energy: -565.018 where: short stacking energy: -220.526 Base-Backbone interact. energy: -1.651 local terms energy: -240.851976 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -854.257379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.257379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.457379 (E_RNA) where: Base-Base interactions energy: -496.899 where: short stacking energy: -212.888 Base-Backbone interact. energy: -1.247 local terms energy: -237.311610 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -795.747033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.747033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.347033 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -182.179 Base-Backbone interact. energy: 0.346 local terms energy: -230.879895 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -755.551197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.551197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.751197 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -178.637 Base-Backbone interact. energy: -0.960 local terms energy: -204.904162 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -773.974719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.974719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.374719 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -183.542 Base-Backbone interact. energy: -0.265 local terms energy: -222.424386 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -751.092234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.092234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.492234 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -186.190 Base-Backbone interact. energy: -0.730 local terms energy: -216.136250 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -54.183 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -663.758356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.758356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.758356 (E_RNA) where: Base-Base interactions energy: -364.326 where: short stacking energy: -141.831 Base-Backbone interact. energy: -1.749 local terms energy: -180.683114 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: -117.000 (S_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: 80 Temperature: 1.350000 Total energy: -366.815064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.815064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.415064 (E_RNA) where: Base-Base interactions energy: -162.217 where: short stacking energy: -79.152 Base-Backbone interact. energy: -0.700 local terms energy: -162.497903 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -974.966869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.966869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.566869 (E_RNA) where: Base-Base interactions energy: -575.782 where: short stacking energy: -223.785 Base-Backbone interact. energy: -0.593 local terms energy: -276.191904 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -72.858 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -953.736810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.736810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.336810 (E_RNA) where: Base-Base interactions energy: -568.255 where: short stacking energy: -234.968 Base-Backbone interact. energy: -2.064 local terms energy: -261.017753 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -916.927030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.927030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.327030 (E_RNA) where: Base-Base interactions energy: -549.299 where: short stacking energy: -215.503 Base-Backbone interact. energy: -0.501 local terms energy: -246.527018 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -845.015681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.015681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.615681 (E_RNA) where: Base-Base interactions energy: -480.382 where: short stacking energy: -202.833 Base-Backbone interact. energy: 1.618 local terms energy: -243.851165 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -785.214770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.214770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.614770 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -184.904 Base-Backbone interact. energy: 1.209 local terms energy: -234.832478 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -788.820830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.820830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.220830 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -185.834 Base-Backbone interact. energy: -0.410 local terms energy: -220.838727 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -760.157121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.157121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.557121 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -171.012 Base-Backbone interact. energy: 1.916 local terms energy: -222.337820 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -761.540495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.540495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.140495 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -158.653 Base-Backbone interact. energy: 1.934 local terms energy: -219.447551 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -683.504196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.504196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.704196 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -161.387 Base-Backbone interact. energy: 0.311 local terms energy: -186.627204 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: -118.800 (S_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: 81 Temperature: 1.350000 Total energy: -354.616443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.616443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.616443 (E_RNA) where: Base-Base interactions energy: -153.230 where: short stacking energy: -74.753 Base-Backbone interact. energy: -0.864 local terms energy: -155.521549 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -984.486006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.486006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.086006 (E_RNA) where: Base-Base interactions energy: -589.096 where: short stacking energy: -227.706 Base-Backbone interact. energy: 0.313 local terms energy: -273.303451 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -70.363 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -936.145852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.145852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.745852 (E_RNA) where: Base-Base interactions energy: -555.786 where: short stacking energy: -227.945 Base-Backbone interact. energy: -0.397 local terms energy: -257.562880 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -70.869 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -925.444989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.444989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.644989 (E_RNA) where: Base-Base interactions energy: -555.529 where: short stacking energy: -220.461 Base-Backbone interact. energy: -0.898 local terms energy: -250.218865 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -839.867279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.867279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.267279 (E_RNA) where: Base-Base interactions energy: -474.595 where: short stacking energy: -209.185 Base-Backbone interact. energy: -1.735 local terms energy: -242.937522 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -66.422 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -802.488952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.488952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.888952 (E_RNA) where: Base-Base interactions energy: -463.782 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.579 local terms energy: -217.527819 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -793.506787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.506787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.706787 (E_RNA) where: Base-Base interactions energy: -459.046 where: short stacking energy: -199.264 Base-Backbone interact. energy: 1.806 local terms energy: -217.467568 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: -118.800 (S_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: 82 Temperature: 1.200000 Total energy: -725.068049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.068049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268049 (E_RNA) where: Base-Base interactions energy: -384.849 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.831 local terms energy: -220.587528 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: -118.800 (S_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: 82 Temperature: 1.250000 Total energy: -716.858317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.858317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858317 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -152.899 Base-Backbone interact. energy: -1.051 local terms energy: -203.757808 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -663.359613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.359613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559613 (E_RNA) where: Base-Base interactions energy: -356.669 where: short stacking energy: -137.455 Base-Backbone interact. energy: 5.307 local terms energy: -193.197575 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: -118.800 (S_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: -374.365405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.365405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.765405 (E_RNA) where: Base-Base interactions energy: -175.270 where: short stacking energy: -87.017 Base-Backbone interact. energy: 3.116 local terms energy: -153.611297 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -970.608638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.608638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.008638 (E_RNA) where: Base-Base interactions energy: -593.054 where: short stacking energy: -224.641 Base-Backbone interact. energy: 0.482 local terms energy: -257.435910 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -955.404918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.404918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.804918 (E_RNA) where: Base-Base interactions energy: -576.888 where: short stacking energy: -216.979 Base-Backbone interact. energy: -0.884 local terms energy: -257.033545 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -891.951274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.951274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.151274 (E_RNA) where: Base-Base interactions energy: -532.367 where: short stacking energy: -217.666 Base-Backbone interact. energy: 0.008 local terms energy: -240.792905 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: -118.800 (S_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: 83 Temperature: 1.050000 Total energy: -833.351008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.351008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.951008 (E_RNA) where: Base-Base interactions energy: -472.383 where: short stacking energy: -193.480 Base-Backbone interact. energy: -0.066 local terms energy: -238.502393 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -811.296194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.296194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.896194 (E_RNA) where: Base-Base interactions energy: -479.011 where: short stacking energy: -216.727 Base-Backbone interact. energy: -0.872 local terms energy: -218.013674 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -796.896687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.896687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.496687 (E_RNA) where: Base-Base interactions energy: -454.974 where: short stacking energy: -194.330 Base-Backbone interact. energy: 3.020 local terms energy: -222.542643 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -761.734524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.734524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.334524 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -171.531 Base-Backbone interact. energy: 0.245 local terms energy: -213.207529 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -703.557597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.557597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757597 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -151.711 Base-Backbone interact. energy: -1.134 local terms energy: -191.758260 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: -118.800 (S_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: 83 Temperature: 1.300000 Total energy: -657.090537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.090537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.090537 (E_RNA) where: Base-Base interactions energy: -349.729 where: short stacking energy: -144.902 Base-Backbone interact. energy: -1.762 local terms energy: -188.598607 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: -117.000 (S_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: -380.931376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.931376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.531376 (E_RNA) where: Base-Base interactions energy: -195.922 where: short stacking energy: -91.411 Base-Backbone interact. energy: -1.169 local terms energy: -133.440373 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: 5.302 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -971.281596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.281596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.481596 (E_RNA) where: Base-Base interactions energy: -582.317 where: short stacking energy: -224.157 Base-Backbone interact. energy: -1.369 local terms energy: -268.795627 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -70.556 Dist. restrs. and SS energy: -118.800 (S_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: 84 Temperature: 0.950000 Total energy: -930.431479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.431479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.831479 (E_RNA) where: Base-Base interactions energy: -561.127 where: short stacking energy: -224.010 Base-Backbone interact. energy: -0.994 local terms energy: -247.710681 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -899.108453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.108453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.708453 (E_RNA) where: Base-Base interactions energy: -527.915 where: short stacking energy: -225.320 Base-Backbone interact. energy: -0.920 local terms energy: -256.874254 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -68.804 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -824.544981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.544981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.144981 (E_RNA) where: Base-Base interactions energy: -474.700 where: short stacking energy: -197.986 Base-Backbone interact. energy: 0.329 local terms energy: -227.773604 where: bonds (distance) C4'-P energy: -56.399 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -822.581485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.581485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.781485 (E_RNA) where: Base-Base interactions energy: -469.314 where: short stacking energy: -202.009 Base-Backbone interact. energy: -0.354 local terms energy: -234.112829 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -788.216132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.216132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.416132 (E_RNA) where: Base-Base interactions energy: -441.830 where: short stacking energy: -180.317 Base-Backbone interact. energy: -0.780 local terms energy: -226.806700 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -715.191296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.191296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591296 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.773 local terms energy: -200.572779 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -738.728767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.728767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.128767 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -166.596 Base-Backbone interact. energy: 1.367 local terms energy: -223.080674 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -661.161273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.161273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.761273 (E_RNA) where: Base-Base interactions energy: -361.349 where: short stacking energy: -132.152 Base-Backbone interact. energy: -1.597 local terms energy: -175.815547 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -396.474421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.474421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.074421 (E_RNA) where: Base-Base interactions energy: -198.000 where: short stacking energy: -98.074 Base-Backbone interact. energy: 0.985 local terms energy: -149.059517 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -996.533802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.533802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.133802 (E_RNA) where: Base-Base interactions energy: -604.370 where: short stacking energy: -229.072 Base-Backbone interact. energy: -0.560 local terms energy: -269.204129 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -937.802945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.802945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.402945 (E_RNA) where: Base-Base interactions energy: -556.823 where: short stacking energy: -223.140 Base-Backbone interact. energy: -1.374 local terms energy: -257.205946 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -929.128938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.128938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.728938 (E_RNA) where: Base-Base interactions energy: -553.309 where: short stacking energy: -230.796 Base-Backbone interact. energy: 1.196 local terms energy: -254.616011 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -834.272547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.272547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.872547 (E_RNA) where: Base-Base interactions energy: -469.668 where: short stacking energy: -188.990 Base-Backbone interact. energy: -0.968 local terms energy: -241.236636 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -794.953375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.953375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.353375 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -173.523 Base-Backbone interact. energy: 5.324 local terms energy: -232.798109 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -794.930276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.930276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.530276 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.963 local terms energy: -227.333603 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -723.389650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.389650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989650 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -168.369 Base-Backbone interact. energy: 0.550 local terms energy: -189.773261 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -756.530993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.530993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.130993 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -173.382 Base-Backbone interact. energy: -1.054 local terms energy: -216.159006 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -661.680689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.680689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.880689 (E_RNA) where: Base-Base interactions energy: -348.678 where: short stacking energy: -128.204 Base-Backbone interact. energy: 1.658 local terms energy: -195.861125 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: -118.800 (S_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: -380.175957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.175957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.575957 (E_RNA) where: Base-Base interactions energy: -185.152 where: short stacking energy: -81.879 Base-Backbone interact. energy: 0.507 local terms energy: -146.931055 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -948.472924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.472924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.072924 (E_RNA) where: Base-Base interactions energy: -559.977 where: short stacking energy: -222.811 Base-Backbone interact. energy: -2.176 local terms energy: -263.920088 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -950.872912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.872912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.072912 (E_RNA) where: Base-Base interactions energy: -573.847 where: short stacking energy: -208.318 Base-Backbone interact. energy: -0.394 local terms energy: -257.831254 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -911.555133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.555133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.755133 (E_RNA) where: Base-Base interactions energy: -541.901 where: short stacking energy: -226.062 Base-Backbone interact. energy: -0.838 local terms energy: -250.016146 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -828.939948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.939948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.539948 (E_RNA) where: Base-Base interactions energy: -462.219 where: short stacking energy: -184.769 Base-Backbone interact. energy: -1.079 local terms energy: -243.241678 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -57.726 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -823.334664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.334664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.934664 (E_RNA) where: Base-Base interactions energy: -469.930 where: short stacking energy: -190.345 Base-Backbone interact. energy: 1.211 local terms energy: -232.216513 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -781.563018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.563018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.763018 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -177.135 Base-Backbone interact. energy: -1.735 local terms energy: -231.864698 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: -118.800 (S_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: 86 Temperature: 1.200000 Total energy: -763.335635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.335635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.735635 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -182.394 Base-Backbone interact. energy: -0.171 local terms energy: -209.399335 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -724.661581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.661581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.061581 (E_RNA) where: Base-Base interactions energy: -404.650 where: short stacking energy: -171.628 Base-Backbone interact. energy: 3.134 local terms energy: -202.545823 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -682.549891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.549891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949891 (E_RNA) where: Base-Base interactions energy: -348.715 where: short stacking energy: -138.654 Base-Backbone interact. energy: 0.387 local terms energy: -213.621373 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -354.975292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.375292 (E_RNA) where: Base-Base interactions energy: -170.276 where: short stacking energy: -74.450 Base-Backbone interact. energy: -0.965 local terms energy: -135.133694 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: 10.340 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -953.743131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.743131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.343131 (E_RNA) where: Base-Base interactions energy: -564.990 where: short stacking energy: -230.875 Base-Backbone interact. energy: -1.458 local terms energy: -264.894496 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -61.552 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -959.940257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.940257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.540257 (E_RNA) where: Base-Base interactions energy: -579.065 where: short stacking energy: -236.958 Base-Backbone interact. energy: -0.177 local terms energy: -258.298033 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -58.025 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -932.316730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.316730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.716730 (E_RNA) where: Base-Base interactions energy: -545.647 where: short stacking energy: -214.806 Base-Backbone interact. energy: -0.826 local terms energy: -265.243751 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -865.296798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.296798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.696798 (E_RNA) where: Base-Base interactions energy: -501.600 where: short stacking energy: -220.370 Base-Backbone interact. energy: 0.187 local terms energy: -243.283989 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -827.721041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.721041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.121041 (E_RNA) where: Base-Base interactions energy: -479.792 where: short stacking energy: -190.102 Base-Backbone interact. energy: -0.390 local terms energy: -226.939289 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -785.858063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.858063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.258063 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -177.762 Base-Backbone interact. energy: 1.869 local terms energy: -223.833713 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -789.082845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.082845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.682845 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -188.658 Base-Backbone interact. energy: -0.854 local terms energy: -227.507371 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -712.085253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.085253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.485253 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.184 local terms energy: -198.160466 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -679.206327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.206327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.606327 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -144.787 Base-Backbone interact. energy: 0.256 local terms energy: -183.748917 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -380.141287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.141287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.741287 (E_RNA) where: Base-Base interactions energy: -189.474 where: short stacking energy: -93.954 Base-Backbone interact. energy: 0.721 local terms energy: -149.987963 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -953.719231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.719231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.519231 (E_RNA) where: Base-Base interactions energy: -576.851 where: short stacking energy: -229.632 Base-Backbone interact. energy: -0.890 local terms energy: -260.778199 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -948.604941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.604941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.004941 (E_RNA) where: Base-Base interactions energy: -573.744 where: short stacking energy: -222.803 Base-Backbone interact. energy: -1.955 local terms energy: -252.306411 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -873.527663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.527663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.127663 (E_RNA) where: Base-Base interactions energy: -512.743 where: short stacking energy: -196.646 Base-Backbone interact. energy: 1.117 local terms energy: -239.501231 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -859.176184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.176184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.376184 (E_RNA) where: Base-Base interactions energy: -502.116 where: short stacking energy: -213.089 Base-Backbone interact. energy: -0.692 local terms energy: -237.568110 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: -118.800 (S_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: -814.905143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.905143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.505143 (E_RNA) where: Base-Base interactions energy: -487.884 where: short stacking energy: -202.762 Base-Backbone interact. energy: 0.273 local terms energy: -213.893524 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -780.050480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.050480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.450480 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -170.643 Base-Backbone interact. energy: 3.966 local terms energy: -221.276259 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -764.586387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.586387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.186387 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -168.433 Base-Backbone interact. energy: 0.140 local terms energy: -231.561394 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -697.239932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.239932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239932 (E_RNA) where: Base-Base interactions energy: -383.568 where: short stacking energy: -144.467 Base-Backbone interact. energy: -1.407 local terms energy: -195.264567 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: -117.000 (S_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: 88 Temperature: 1.300000 Total energy: -672.661512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.661512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.261512 (E_RNA) where: Base-Base interactions energy: -360.055 where: short stacking energy: -134.475 Base-Backbone interact. energy: 0.235 local terms energy: -190.440544 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -366.035460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.035460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.835460 (E_RNA) where: Base-Base interactions energy: -179.708 where: short stacking energy: -78.456 Base-Backbone interact. energy: -1.605 local terms energy: -141.521744 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -958.016476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.016476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.416476 (E_RNA) where: Base-Base interactions energy: -567.283 where: short stacking energy: -235.913 Base-Backbone interact. energy: -0.822 local terms energy: -269.311500 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -966.293461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.293461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.893461 (E_RNA) where: Base-Base interactions energy: -573.981 where: short stacking energy: -230.544 Base-Backbone interact. energy: -0.496 local terms energy: -269.416272 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -71.740 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -926.582125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.582125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.182125 (E_RNA) where: Base-Base interactions energy: -549.513 where: short stacking energy: -220.855 Base-Backbone interact. energy: -0.390 local terms energy: -254.279088 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -852.487171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.487171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.087171 (E_RNA) where: Base-Base interactions energy: -486.746 where: short stacking energy: -195.798 Base-Backbone interact. energy: -1.359 local terms energy: -241.981958 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -816.697925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.697925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.297925 (E_RNA) where: Base-Base interactions energy: -458.303 where: short stacking energy: -184.803 Base-Backbone interact. energy: -0.568 local terms energy: -235.427797 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -740.416656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.416656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.816656 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.473 local terms energy: -202.530905 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -785.783875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.783875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.983875 (E_RNA) where: Base-Base interactions energy: -444.488 where: short stacking energy: -190.622 Base-Backbone interact. energy: -0.084 local terms energy: -222.411880 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: -118.800 (S_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: 89 Temperature: 1.250000 Total energy: -686.097215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.097215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497215 (E_RNA) where: Base-Base interactions energy: -361.108 where: short stacking energy: -147.821 Base-Backbone interact. energy: 0.743 local terms energy: -205.131981 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -653.990612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.990612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.390612 (E_RNA) where: Base-Base interactions energy: -350.764 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.790 local terms energy: -181.836863 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -310.988031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.988031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.188031 (E_RNA) where: Base-Base interactions energy: -117.483 where: short stacking energy: -66.245 Base-Backbone interact. energy: -0.383 local terms energy: -164.321331 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -983.576248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.576248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.176248 (E_RNA) where: Base-Base interactions energy: -586.043 where: short stacking energy: -222.901 Base-Backbone interact. energy: 0.658 local terms energy: -275.791465 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -927.158026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.158026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.758026 (E_RNA) where: Base-Base interactions energy: -544.022 where: short stacking energy: -208.075 Base-Backbone interact. energy: -1.934 local terms energy: -258.802183 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -929.665958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.665958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.865958 (E_RNA) where: Base-Base interactions energy: -579.964 where: short stacking energy: -232.261 Base-Backbone interact. energy: 0.146 local terms energy: -231.048013 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -824.382775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.382775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.782775 (E_RNA) where: Base-Base interactions energy: -464.707 where: short stacking energy: -182.540 Base-Backbone interact. energy: -0.301 local terms energy: -238.774106 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -835.421164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.421164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.021164 (E_RNA) where: Base-Base interactions energy: -485.102 where: short stacking energy: -190.235 Base-Backbone interact. energy: 0.018 local terms energy: -227.937367 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -785.911822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.911822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.911822 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -195.321 Base-Backbone interact. energy: 1.024 local terms energy: -225.605629 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: -117.000 (S_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: -763.354961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.354961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.754961 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.462 local terms energy: -204.805190 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -697.484165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.484165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.684165 (E_RNA) where: Base-Base interactions energy: -371.737 where: short stacking energy: -159.160 Base-Backbone interact. energy: 1.971 local terms energy: -208.918828 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -682.748059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.748059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.348059 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.315 local terms energy: -192.328915 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -376.369424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.369424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.769424 (E_RNA) where: Base-Base interactions energy: -185.265 where: short stacking energy: -67.130 Base-Backbone interact. energy: -2.414 local terms energy: -140.091116 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -976.341048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.341048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.741048 (E_RNA) where: Base-Base interactions energy: -607.090 where: short stacking energy: -221.405 Base-Backbone interact. energy: -1.602 local terms energy: -247.049864 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -942.713783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.713783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.313783 (E_RNA) where: Base-Base interactions energy: -574.672 where: short stacking energy: -246.844 Base-Backbone interact. energy: -0.375 local terms energy: -245.267016 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -896.644684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.644684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.244684 (E_RNA) where: Base-Base interactions energy: -539.675 where: short stacking energy: -210.480 Base-Backbone interact. energy: 1.334 local terms energy: -235.903813 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -833.552500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.552500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.152500 (E_RNA) where: Base-Base interactions energy: -468.413 where: short stacking energy: -198.028 Base-Backbone interact. energy: -0.547 local terms energy: -242.192638 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -819.310664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.310664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.910664 (E_RNA) where: Base-Base interactions energy: -459.591 where: short stacking energy: -191.698 Base-Backbone interact. energy: -1.034 local terms energy: -236.285210 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -57.540 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -778.838102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.838102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.838102 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -178.343 Base-Backbone interact. energy: 0.344 local terms energy: -225.516722 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: -117.000 (S_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: 91 Temperature: 1.200000 Total energy: -766.019176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.019176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.619176 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.415 local terms energy: -230.525458 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -689.119403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.119403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519403 (E_RNA) where: Base-Base interactions energy: -372.020 where: short stacking energy: -154.172 Base-Backbone interact. energy: 2.817 local terms energy: -199.315986 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -689.168218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.168218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.768218 (E_RNA) where: Base-Base interactions energy: -371.120 where: short stacking energy: -147.571 Base-Backbone interact. energy: 3.499 local terms energy: -199.147242 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -372.407690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.407690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.007690 (E_RNA) where: Base-Base interactions energy: -179.088 where: short stacking energy: -76.153 Base-Backbone interact. energy: 0.778 local terms energy: -143.697523 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: 5.877 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1002.772559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.772559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.172559 (E_RNA) where: Base-Base interactions energy: -617.415 where: short stacking energy: -226.279 Base-Backbone interact. energy: -0.931 local terms energy: -263.826833 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -66.309 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -947.117265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.117265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.717265 (E_RNA) where: Base-Base interactions energy: -563.901 where: short stacking energy: -231.566 Base-Backbone interact. energy: -0.276 local terms energy: -260.540308 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -886.239803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.239803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.639803 (E_RNA) where: Base-Base interactions energy: -495.729 where: short stacking energy: -208.426 Base-Backbone interact. energy: -0.488 local terms energy: -269.422555 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -58.232 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -831.777441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.777441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.977441 (E_RNA) where: Base-Base interactions energy: -468.582 where: short stacking energy: -181.296 Base-Backbone interact. energy: -1.857 local terms energy: -242.539209 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: -118.800 (S_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: 92 Temperature: 1.100000 Total energy: -855.802219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.802219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.202219 (E_RNA) where: Base-Base interactions energy: -497.124 where: short stacking energy: -213.492 Base-Backbone interact. energy: -0.199 local terms energy: -237.879036 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -785.264146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.264146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.864146 (E_RNA) where: Base-Base interactions energy: -461.903 where: short stacking energy: -193.123 Base-Backbone interact. energy: -0.443 local terms energy: -200.518694 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -768.071894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.071894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.471894 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -169.021 Base-Backbone interact. energy: 0.887 local terms energy: -214.225898 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -688.945665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.945665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345665 (E_RNA) where: Base-Base interactions energy: -380.450 where: short stacking energy: -147.524 Base-Backbone interact. energy: -1.874 local terms energy: -186.022016 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -692.187893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.187893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.187893 (E_RNA) where: Base-Base interactions energy: -384.230 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.665 local terms energy: -190.293062 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -377.178250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.178250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.778250 (E_RNA) where: Base-Base interactions energy: -162.892 where: short stacking energy: -67.565 Base-Backbone interact. energy: 1.583 local terms energy: -165.469214 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: 0.216 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1001.412865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.412865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.012865 (E_RNA) where: Base-Base interactions energy: -616.640 where: short stacking energy: -226.674 Base-Backbone interact. energy: -2.476 local terms energy: -259.897200 where: bonds (distance) C4'-P energy: -56.692 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -962.015703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.015703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.415703 (E_RNA) where: Base-Base interactions energy: -579.600 where: short stacking energy: -240.311 Base-Backbone interact. energy: -0.850 local terms energy: -260.965722 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -910.596328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.596328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.996328 (E_RNA) where: Base-Base interactions energy: -538.540 where: short stacking energy: -229.966 Base-Backbone interact. energy: 1.294 local terms energy: -252.750151 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -855.137554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.137554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.537554 (E_RNA) where: Base-Base interactions energy: -491.673 where: short stacking energy: -208.132 Base-Backbone interact. energy: -1.215 local terms energy: -241.649587 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -61.379 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -837.806894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.806894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.006894 (E_RNA) where: Base-Base interactions energy: -470.367 where: short stacking energy: -198.257 Base-Backbone interact. energy: -0.240 local terms energy: -248.400104 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: -118.800 (S_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: 93 Temperature: 1.150000 Total energy: -801.052489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.052489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.452489 (E_RNA) where: Base-Base interactions energy: -458.135 where: short stacking energy: -190.665 Base-Backbone interact. energy: -0.064 local terms energy: -222.253384 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -764.246536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.246536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.046536 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -183.763 Base-Backbone interact. energy: -1.072 local terms energy: -220.940585 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -671.311647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.311647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911647 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -140.621 Base-Backbone interact. energy: 3.087 local terms energy: -190.255654 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -659.574042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.574042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974042 (E_RNA) where: Base-Base interactions energy: -365.164 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.436 local terms energy: -173.374670 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -382.764361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.764361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.764361 (E_RNA) where: Base-Base interactions energy: -175.101 where: short stacking energy: -81.476 Base-Backbone interact. energy: -1.144 local terms energy: -161.519231 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -956.820682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.820682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.420682 (E_RNA) where: Base-Base interactions energy: -566.807 where: short stacking energy: -232.787 Base-Backbone interact. energy: -0.495 local terms energy: -267.118251 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -993.937117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.937117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.537117 (E_RNA) where: Base-Base interactions energy: -601.265 where: short stacking energy: -229.148 Base-Backbone interact. energy: -1.282 local terms energy: -268.990264 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -925.542772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.542772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.542772 (E_RNA) where: Base-Base interactions energy: -568.474 where: short stacking energy: -218.736 Base-Backbone interact. energy: -1.617 local terms energy: -238.452283 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -888.951466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.951466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.551466 (E_RNA) where: Base-Base interactions energy: -505.615 where: short stacking energy: -207.847 Base-Backbone interact. energy: -0.834 local terms energy: -260.102397 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -70.720 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -858.860743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.860743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.460743 (E_RNA) where: Base-Base interactions energy: -487.241 where: short stacking energy: -210.956 Base-Backbone interact. energy: -1.313 local terms energy: -247.906277 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -769.743124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.743124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.943124 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -174.121 Base-Backbone interact. energy: -1.396 local terms energy: -233.854984 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: -118.800 (S_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: 94 Temperature: 1.200000 Total energy: -764.444404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.444404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.844404 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -171.550 Base-Backbone interact. energy: 0.363 local terms energy: -199.903304 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -688.811662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.811662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211662 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.191 local terms energy: -201.791352 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -678.841821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.841821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.241821 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -146.015 Base-Backbone interact. energy: 3.585 local terms energy: -182.483994 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -394.779837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.779837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.179837 (E_RNA) where: Base-Base interactions energy: -204.318 where: short stacking energy: -89.195 Base-Backbone interact. energy: 2.634 local terms energy: -144.495144 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -952.061266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.061266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.461266 (E_RNA) where: Base-Base interactions energy: -575.034 where: short stacking energy: -226.500 Base-Backbone interact. energy: 0.322 local terms energy: -256.749128 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -68.544 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -963.475997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.475997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.875997 (E_RNA) where: Base-Base interactions energy: -587.369 where: short stacking energy: -226.282 Base-Backbone interact. energy: 0.537 local terms energy: -256.044236 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -937.180243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.180243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.780243 (E_RNA) where: Base-Base interactions energy: -572.842 where: short stacking energy: -217.048 Base-Backbone interact. energy: 4.632 local terms energy: -246.570651 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -67.381 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -876.890921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.890921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.490921 (E_RNA) where: Base-Base interactions energy: -506.089 where: short stacking energy: -228.317 Base-Backbone interact. energy: 1.622 local terms energy: -250.024038 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -845.151789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.151789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.351789 (E_RNA) where: Base-Base interactions energy: -494.264 where: short stacking energy: -191.909 Base-Backbone interact. energy: -0.160 local terms energy: -231.927081 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: -118.800 (S_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: 95 Temperature: 1.150000 Total energy: -771.148925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.148925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.348925 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -179.128 Base-Backbone interact. energy: -0.241 local terms energy: -219.585567 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: -118.800 (S_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: 95 Temperature: 1.200000 Total energy: -744.955429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.955429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.755429 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -157.322 Base-Backbone interact. energy: -1.010 local terms energy: -218.646923 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -694.853433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.853433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.253433 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -147.290 Base-Backbone interact. energy: -1.509 local terms energy: -188.634134 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -659.717338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.717338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.717338 (E_RNA) where: Base-Base interactions energy: -349.294 where: short stacking energy: -140.340 Base-Backbone interact. energy: 3.299 local terms energy: -196.722568 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -418.913713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.913713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.313713 (E_RNA) where: Base-Base interactions energy: -219.216 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.707 local terms energy: -150.390787 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -990.317418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.317418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.117418 (E_RNA) where: Base-Base interactions energy: -610.970 where: short stacking energy: -237.145 Base-Backbone interact. energy: -1.170 local terms energy: -262.976917 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -925.428947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.428947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.828947 (E_RNA) where: Base-Base interactions energy: -552.316 where: short stacking energy: -227.852 Base-Backbone interact. energy: -1.052 local terms energy: -251.461156 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -65.580 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -894.368762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.368762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.568762 (E_RNA) where: Base-Base interactions energy: -554.172 where: short stacking energy: -209.288 Base-Backbone interact. energy: 1.513 local terms energy: -222.910009 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -828.209599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.209599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.809599 (E_RNA) where: Base-Base interactions energy: -467.067 where: short stacking energy: -200.261 Base-Backbone interact. energy: -0.519 local terms energy: -238.224038 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -802.596286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.196286 (E_RNA) where: Base-Base interactions energy: -461.393 where: short stacking energy: -200.908 Base-Backbone interact. energy: -1.936 local terms energy: -225.867336 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -811.690151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.690151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.890151 (E_RNA) where: Base-Base interactions energy: -479.538 where: short stacking energy: -186.464 Base-Backbone interact. energy: 0.591 local terms energy: -213.943278 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: -118.800 (S_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: -771.110805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.110805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.310805 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -183.747 Base-Backbone interact. energy: -0.820 local terms energy: -211.366154 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -685.616513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.616513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616513 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.924 local terms energy: -189.486030 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: -117.000 (S_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: 96 Temperature: 1.300000 Total energy: -653.848910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.848910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.448910 (E_RNA) where: Base-Base interactions energy: -357.601 where: short stacking energy: -142.142 Base-Backbone interact. energy: -1.842 local terms energy: -181.005754 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -418.549110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.549110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.949110 (E_RNA) where: Base-Base interactions energy: -229.094 where: short stacking energy: -90.582 Base-Backbone interact. energy: -2.140 local terms energy: -138.715165 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -971.854110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.854110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.454110 (E_RNA) where: Base-Base interactions energy: -609.226 where: short stacking energy: -216.532 Base-Backbone interact. energy: 2.910 local terms energy: -243.138533 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -61.010 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -923.373248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.373248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.573248 (E_RNA) where: Base-Base interactions energy: -543.277 where: short stacking energy: -221.618 Base-Backbone interact. energy: -0.131 local terms energy: -261.164757 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: -118.800 (S_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: 97 Temperature: 1.000000 Total energy: -929.608150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.608150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.208150 (E_RNA) where: Base-Base interactions energy: -566.827 where: short stacking energy: -219.975 Base-Backbone interact. energy: 1.948 local terms energy: -242.329320 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -838.564667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.564667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.964667 (E_RNA) where: Base-Base interactions energy: -463.923 where: short stacking energy: -198.112 Base-Backbone interact. energy: -0.879 local terms energy: -253.163102 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -804.696755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.696755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.296755 (E_RNA) where: Base-Base interactions energy: -463.374 where: short stacking energy: -189.076 Base-Backbone interact. energy: 1.585 local terms energy: -220.507952 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -783.716642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.716642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.716642 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.699 local terms energy: -235.243462 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: -117.000 (S_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: -761.748511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.748511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.348511 (E_RNA) where: Base-Base interactions energy: -435.197 where: short stacking energy: -174.068 Base-Backbone interact. energy: 1.840 local terms energy: -205.991246 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -684.780866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.180866 (E_RNA) where: Base-Base interactions energy: -378.934 where: short stacking energy: -133.598 Base-Backbone interact. energy: -1.006 local terms energy: -193.240975 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -660.254486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.254486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654486 (E_RNA) where: Base-Base interactions energy: -340.354 where: short stacking energy: -125.886 Base-Backbone interact. energy: 1.881 local terms energy: -201.181419 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -399.533144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.533144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.733144 (E_RNA) where: Base-Base interactions energy: -221.454 where: short stacking energy: -94.516 Base-Backbone interact. energy: 2.043 local terms energy: -133.322779 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -978.181968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.181968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.781968 (E_RNA) where: Base-Base interactions energy: -606.761 where: short stacking energy: -223.934 Base-Backbone interact. energy: 2.076 local terms energy: -251.097284 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -934.038655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.038655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.638655 (E_RNA) where: Base-Base interactions energy: -553.615 where: short stacking energy: -219.655 Base-Backbone interact. energy: -0.006 local terms energy: -258.018329 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -925.554866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.554866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.154866 (E_RNA) where: Base-Base interactions energy: -544.199 where: short stacking energy: -218.234 Base-Backbone interact. energy: -0.145 local terms energy: -258.811161 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -879.590988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.590988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.790988 (E_RNA) where: Base-Base interactions energy: -517.378 where: short stacking energy: -214.979 Base-Backbone interact. energy: -0.546 local terms energy: -242.866749 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: -118.800 (S_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: 98 Temperature: 1.100000 Total energy: -813.090794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.090794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.690794 (E_RNA) where: Base-Base interactions energy: -449.774 where: short stacking energy: -201.628 Base-Backbone interact. energy: -1.044 local terms energy: -239.873313 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -774.371628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.371628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.771628 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -187.046 Base-Backbone interact. energy: 1.331 local terms energy: -231.366959 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -54.134 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -690.063648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.063648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463648 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -136.541 Base-Backbone interact. energy: 1.682 local terms energy: -199.375120 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -750.301895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.301895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.901895 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.216 local terms energy: -231.817429 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -654.859827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.859827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.259827 (E_RNA) where: Base-Base interactions energy: -354.644 where: short stacking energy: -141.277 Base-Backbone interact. energy: 3.378 local terms energy: -182.993205 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -376.016874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.016874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.616874 (E_RNA) where: Base-Base interactions energy: -179.168 where: short stacking energy: -63.587 Base-Backbone interact. energy: 1.345 local terms energy: -147.793353 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: 9.580 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -993.071900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.071900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.671900 (E_RNA) where: Base-Base interactions energy: -604.619 where: short stacking energy: -224.819 Base-Backbone interact. energy: -1.310 local terms energy: -264.742597 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -65.764 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -940.810138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.810138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.410138 (E_RNA) where: Base-Base interactions energy: -561.880 where: short stacking energy: -223.511 Base-Backbone interact. energy: -0.146 local terms energy: -256.384116 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -72.533 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -870.226254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.226254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.826254 (E_RNA) where: Base-Base interactions energy: -514.529 where: short stacking energy: -219.143 Base-Backbone interact. energy: -0.046 local terms energy: -233.251447 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -66.478 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -855.165020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.165020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.565020 (E_RNA) where: Base-Base interactions energy: -487.266 where: short stacking energy: -216.935 Base-Backbone interact. energy: 0.869 local terms energy: -248.167999 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -798.050189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.050189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.650189 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -182.905 Base-Backbone interact. energy: -0.171 local terms energy: -227.478285 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -814.680639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.680639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.280639 (E_RNA) where: Base-Base interactions energy: -475.315 where: short stacking energy: -184.692 Base-Backbone interact. energy: -0.439 local terms energy: -216.526534 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -711.927613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.927613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127613 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.912 local terms energy: -201.831068 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: -118.800 (S_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: 99 Temperature: 1.250000 Total energy: -749.709858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.709858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.109858 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.474 local terms energy: -213.365719 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -668.875639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.875639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875639 (E_RNA) where: Base-Base interactions energy: -362.815 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.545 local terms energy: -188.515464 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: -117.000 (S_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: -346.438453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.838453 (E_RNA) where: Base-Base interactions energy: -170.715 where: short stacking energy: -71.835 Base-Backbone interact. energy: -2.340 local terms energy: -124.783430 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: 3.921 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -979.237996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.237996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.637996 (E_RNA) where: Base-Base interactions energy: -599.718 where: short stacking energy: -233.882 Base-Backbone interact. energy: 0.702 local terms energy: -259.622032 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -941.181921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.181921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.581921 (E_RNA) where: Base-Base interactions energy: -551.588 where: short stacking energy: -230.384 Base-Backbone interact. energy: -0.534 local terms energy: -268.459952 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -865.862717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.862717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.462717 (E_RNA) where: Base-Base interactions energy: -502.561 where: short stacking energy: -210.093 Base-Backbone interact. energy: -1.033 local terms energy: -239.868284 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -835.956680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.956680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.356680 (E_RNA) where: Base-Base interactions energy: -475.372 where: short stacking energy: -196.034 Base-Backbone interact. energy: -0.824 local terms energy: -239.160638 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -807.056157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.056157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.056157 (E_RNA) where: Base-Base interactions energy: -465.456 where: short stacking energy: -204.250 Base-Backbone interact. energy: -1.436 local terms energy: -223.164365 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: -117.000 (S_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: 100 Temperature: 1.150000 Total energy: -779.593350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.593350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.193350 (E_RNA) where: Base-Base interactions energy: -449.798 where: short stacking energy: -183.311 Base-Backbone interact. energy: -0.834 local terms energy: -206.561885 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -756.984910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.984910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.184910 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -178.922 Base-Backbone interact. energy: -1.580 local terms energy: -214.850925 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: -118.800 (S_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: 100 Temperature: 1.250000 Total energy: -719.061003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.061003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.661003 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -157.474 Base-Backbone interact. energy: 0.642 local terms energy: -197.534389 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -666.083642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.083642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883642 (E_RNA) where: Base-Base interactions energy: -361.869 where: short stacking energy: -156.952 Base-Backbone interact. energy: 1.373 local terms energy: -190.388047 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: -115.200 (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: 100 Temperature: 1.350000 Total energy: -347.046955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.046955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.846955 (E_RNA) where: Base-Base interactions energy: -146.311 where: short stacking energy: -67.272 Base-Backbone interact. energy: 1.334 local terms energy: -158.869875 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -971.998587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.998587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.598587 (E_RNA) where: Base-Base interactions energy: -582.408 where: short stacking energy: -227.636 Base-Backbone interact. energy: -1.200 local terms energy: -265.990161 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -937.929281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.929281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.329281 (E_RNA) where: Base-Base interactions energy: -565.298 where: short stacking energy: -236.084 Base-Backbone interact. energy: -1.064 local terms energy: -250.967458 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -880.755713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.755713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.355713 (E_RNA) where: Base-Base interactions energy: -517.021 where: short stacking energy: -213.485 Base-Backbone interact. energy: -1.342 local terms energy: -239.993102 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -842.326067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.326067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.726067 (E_RNA) where: Base-Base interactions energy: -482.154 where: short stacking energy: -203.404 Base-Backbone interact. energy: 0.808 local terms energy: -240.380447 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -814.089093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.089093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.889093 (E_RNA) where: Base-Base interactions energy: -477.258 where: short stacking energy: -209.777 Base-Backbone interact. energy: 0.399 local terms energy: -222.030749 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -787.696609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.696609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.296609 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.176 local terms energy: -234.304612 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -782.532874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.532874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.932874 (E_RNA) where: Base-Base interactions energy: -446.612 where: short stacking energy: -189.309 Base-Backbone interact. energy: 0.454 local terms energy: -224.774272 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -702.030874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.030874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.630874 (E_RNA) where: Base-Base interactions energy: -384.940 where: short stacking energy: -159.332 Base-Backbone interact. energy: -1.428 local terms energy: -193.262863 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -653.075926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.075926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.875926 (E_RNA) where: Base-Base interactions energy: -359.586 where: short stacking energy: -141.374 Base-Backbone interact. energy: -1.153 local terms energy: -177.136574 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: -115.200 (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: 101 Temperature: 1.350000 Total energy: -354.727198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.727198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.527198 (E_RNA) where: Base-Base interactions energy: -171.096 where: short stacking energy: -78.999 Base-Backbone interact. energy: -0.269 local terms energy: -140.163112 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -954.708882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.708882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.308882 (E_RNA) where: Base-Base interactions energy: -573.311 where: short stacking energy: -247.983 Base-Backbone interact. energy: -0.939 local terms energy: -258.058357 where: bonds (distance) C4'-P energy: -54.053 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -72.695 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -976.583179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.183179 (E_RNA) where: Base-Base interactions energy: -596.063 where: short stacking energy: -234.637 Base-Backbone interact. energy: -0.550 local terms energy: -257.569834 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -875.664420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.664420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.264420 (E_RNA) where: Base-Base interactions energy: -518.447 where: short stacking energy: -223.060 Base-Backbone interact. energy: -1.924 local terms energy: -232.892772 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -60.846 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -877.446666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.446666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.046666 (E_RNA) where: Base-Base interactions energy: -520.159 where: short stacking energy: -226.588 Base-Backbone interact. energy: 1.075 local terms energy: -235.963221 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -812.166486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.166486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.166486 (E_RNA) where: Base-Base interactions energy: -473.705 where: short stacking energy: -201.946 Base-Backbone interact. energy: -0.490 local terms energy: -220.970571 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: -117.000 (S_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: 102 Temperature: 1.150000 Total energy: -779.164620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.164620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.364620 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -180.963 Base-Backbone interact. energy: 0.205 local terms energy: -217.807733 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: -118.800 (S_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: 102 Temperature: 1.200000 Total energy: -758.412904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.412904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.812904 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.834 local terms energy: -212.299152 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -708.266585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.266585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666585 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.524 local terms energy: -204.859735 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -699.438235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.438235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638235 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -140.221 Base-Backbone interact. energy: -1.658 local terms energy: -195.699202 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: -118.800 (S_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: -359.224370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.224370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.024370 (E_RNA) where: Base-Base interactions energy: -174.752 where: short stacking energy: -81.031 Base-Backbone interact. energy: -1.823 local terms energy: -139.449304 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: 9.821 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -948.323670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.323670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.923670 (E_RNA) where: Base-Base interactions energy: -553.120 where: short stacking energy: -225.739 Base-Backbone interact. energy: -1.098 local terms energy: -271.705222 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -965.631462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.631462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.831462 (E_RNA) where: Base-Base interactions energy: -594.617 where: short stacking energy: -225.256 Base-Backbone interact. energy: 0.406 local terms energy: -252.621230 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: -118.800 (S_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: 103 Temperature: 1.000000 Total energy: -879.254344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.254344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.854344 (E_RNA) where: Base-Base interactions energy: -517.694 where: short stacking energy: -188.308 Base-Backbone interact. energy: 1.523 local terms energy: -240.682909 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -876.758718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.758718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.158718 (E_RNA) where: Base-Base interactions energy: -524.738 where: short stacking energy: -190.779 Base-Backbone interact. energy: 0.638 local terms energy: -232.058734 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -830.193151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.193151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.593151 (E_RNA) where: Base-Base interactions energy: -480.705 where: short stacking energy: -194.161 Base-Backbone interact. energy: -0.446 local terms energy: -228.441743 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -797.615658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.615658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.615658 (E_RNA) where: Base-Base interactions energy: -461.412 where: short stacking energy: -188.681 Base-Backbone interact. energy: 2.444 local terms energy: -221.647701 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: -117.000 (S_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: -771.510814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.510814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.710814 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -183.150 Base-Backbone interact. energy: -0.963 local terms energy: -219.965619 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -715.912185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.912185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512185 (E_RNA) where: Base-Base interactions energy: -371.339 where: short stacking energy: -159.733 Base-Backbone interact. energy: -1.819 local terms energy: -220.353856 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -668.240481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.240481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640481 (E_RNA) where: Base-Base interactions energy: -351.271 where: short stacking energy: -121.938 Base-Backbone interact. energy: 0.584 local terms energy: -196.953034 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -363.102793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.102793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.702793 (E_RNA) where: Base-Base interactions energy: -176.689 where: short stacking energy: -86.085 Base-Backbone interact. energy: 0.238 local terms energy: -145.251591 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -973.472040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.472040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.872040 (E_RNA) where: Base-Base interactions energy: -587.860 where: short stacking energy: -225.087 Base-Backbone interact. energy: 2.391 local terms energy: -267.403509 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -67.112 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -927.745642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.745642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.145642 (E_RNA) where: Base-Base interactions energy: -556.596 where: short stacking energy: -225.209 Base-Backbone interact. energy: -1.292 local terms energy: -249.257866 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -880.762649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.762649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.362649 (E_RNA) where: Base-Base interactions energy: -519.885 where: short stacking energy: -187.512 Base-Backbone interact. energy: 0.119 local terms energy: -238.595891 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -904.665129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.665129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.665129 (E_RNA) where: Base-Base interactions energy: -552.355 where: short stacking energy: -216.660 Base-Backbone interact. energy: 0.629 local terms energy: -235.939193 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -813.378732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.378732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.778732 (E_RNA) where: Base-Base interactions energy: -467.553 where: short stacking energy: -182.349 Base-Backbone interact. energy: 0.441 local terms energy: -225.667175 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -780.326943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.326943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.326943 (E_RNA) where: Base-Base interactions energy: -444.681 where: short stacking energy: -186.977 Base-Backbone interact. energy: -1.420 local terms energy: -217.226605 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: -117.000 (S_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: 104 Temperature: 1.200000 Total energy: -748.241842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.241842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.841842 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.513 local terms energy: -212.225887 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -703.684444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.684444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684444 (E_RNA) where: Base-Base interactions energy: -385.142 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.562 local terms energy: -200.979982 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: -117.000 (S_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: 104 Temperature: 1.300000 Total energy: -682.068827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.068827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.268827 (E_RNA) where: Base-Base interactions energy: -375.391 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.422 local terms energy: -187.455647 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: -118.800 (S_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: 104 Temperature: 1.350000 Total energy: -357.832540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.832540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.632540 (E_RNA) where: Base-Base interactions energy: -175.093 where: short stacking energy: -89.095 Base-Backbone interact. energy: -1.443 local terms energy: -138.096158 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -978.172083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.172083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.572083 (E_RNA) where: Base-Base interactions energy: -599.741 where: short stacking energy: -228.260 Base-Backbone interact. energy: -0.800 local terms energy: -257.031365 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -944.058321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.058321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.258321 (E_RNA) where: Base-Base interactions energy: -563.863 where: short stacking energy: -227.027 Base-Backbone interact. energy: 0.996 local terms energy: -262.390615 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: -118.800 (S_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: 105 Temperature: 1.000000 Total energy: -886.396510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.396510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.796510 (E_RNA) where: Base-Base interactions energy: -522.591 where: short stacking energy: -207.147 Base-Backbone interact. energy: -1.006 local terms energy: -242.199799 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -872.678573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.678573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.478573 (E_RNA) where: Base-Base interactions energy: -496.451 where: short stacking energy: -214.219 Base-Backbone interact. energy: -0.865 local terms energy: -260.163074 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -804.185928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.185928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.585928 (E_RNA) where: Base-Base interactions energy: -471.806 where: short stacking energy: -170.687 Base-Backbone interact. energy: 1.194 local terms energy: -212.974545 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -800.911149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.911149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.311149 (E_RNA) where: Base-Base interactions energy: -451.840 where: short stacking energy: -190.392 Base-Backbone interact. energy: 1.375 local terms energy: -229.845499 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -752.356227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.356227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.756227 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -155.417 Base-Backbone interact. energy: 0.805 local terms energy: -213.070696 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -687.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620532 (E_RNA) where: Base-Base interactions energy: -372.565 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.680 local terms energy: -197.375539 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -702.633130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.633130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.033130 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.997 local terms energy: -188.478141 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -427.560722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.560722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.960722 (E_RNA) where: Base-Base interactions energy: -196.476 where: short stacking energy: -71.938 Base-Backbone interact. energy: 3.160 local terms energy: -158.644821 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: 2.890 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -979.313975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.313975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.513975 (E_RNA) where: Base-Base interactions energy: -605.581 where: short stacking energy: -226.122 Base-Backbone interact. energy: -1.905 local terms energy: -253.027619 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -65.197 Dist. restrs. and SS energy: -118.800 (S_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: -931.319153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.319153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.519153 (E_RNA) where: Base-Base interactions energy: -539.432 where: short stacking energy: -224.041 Base-Backbone interact. energy: -0.737 local terms energy: -272.349652 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -902.699492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.699492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.099492 (E_RNA) where: Base-Base interactions energy: -541.018 where: short stacking energy: -217.219 Base-Backbone interact. energy: -1.265 local terms energy: -239.816284 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -862.274372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.474372 (E_RNA) where: Base-Base interactions energy: -501.959 where: short stacking energy: -210.465 Base-Backbone interact. energy: -0.164 local terms energy: -241.351740 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -790.286821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.286821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.886821 (E_RNA) where: Base-Base interactions energy: -460.007 where: short stacking energy: -192.425 Base-Backbone interact. energy: -1.232 local terms energy: -206.647753 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -784.610752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.610752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.810752 (E_RNA) where: Base-Base interactions energy: -455.538 where: short stacking energy: -198.528 Base-Backbone interact. energy: 0.171 local terms energy: -210.443906 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: -118.800 (S_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: 106 Temperature: 1.200000 Total energy: -708.149426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.149426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349426 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -166.240 Base-Backbone interact. energy: 1.137 local terms energy: -193.060065 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -726.697231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.697231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.097231 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -159.075 Base-Backbone interact. energy: 0.323 local terms energy: -210.485405 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -722.891396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.891396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491396 (E_RNA) where: Base-Base interactions energy: -411.328 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.800 local terms energy: -188.363322 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -367.880432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.880432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.480432 (E_RNA) where: Base-Base interactions energy: -161.721 where: short stacking energy: -63.514 Base-Backbone interact. energy: 0.735 local terms energy: -156.494865 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -992.475756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.475756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.475756 (E_RNA) where: Base-Base interactions energy: -619.462 where: short stacking energy: -229.695 Base-Backbone interact. energy: 1.986 local terms energy: -258.000196 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -68.726 Dist. restrs. and SS energy: -117.000 (S_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: -937.173057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.173057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.573057 (E_RNA) where: Base-Base interactions energy: -550.632 where: short stacking energy: -211.603 Base-Backbone interact. energy: -0.139 local terms energy: -265.801439 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -65.640 Dist. restrs. and SS energy: -120.600 (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: 107 Temperature: 1.000000 Total energy: -882.776632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.776632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.376632 (E_RNA) where: Base-Base interactions energy: -529.931 where: short stacking energy: -208.429 Base-Backbone interact. energy: 0.318 local terms energy: -230.763977 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -866.750860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.750860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.550860 (E_RNA) where: Base-Base interactions energy: -497.725 where: short stacking energy: -193.344 Base-Backbone interact. energy: -0.501 local terms energy: -253.324813 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -804.744003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.744003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.144003 (E_RNA) where: Base-Base interactions energy: -449.418 where: short stacking energy: -188.787 Base-Backbone interact. energy: -0.545 local terms energy: -234.180856 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -797.043385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.043385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.843385 (E_RNA) where: Base-Base interactions energy: -459.114 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.358 local terms energy: -222.371075 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -694.021226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.021226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621226 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.538 local terms energy: -203.068427 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -687.876447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.876447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676447 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -147.169 Base-Backbone interact. energy: -2.098 local terms energy: -193.647500 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -704.838567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.838567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838567 (E_RNA) where: Base-Base interactions energy: -384.643 where: short stacking energy: -138.429 Base-Backbone interact. energy: -0.798 local terms energy: -202.398202 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: -117.000 (S_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: 107 Temperature: 1.350000 Total energy: -380.637740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.637740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.237740 (E_RNA) where: Base-Base interactions energy: -190.691 where: short stacking energy: -96.478 Base-Backbone interact. energy: -1.500 local terms energy: -138.046817 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -974.178822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.178822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.578822 (E_RNA) where: Base-Base interactions energy: -598.398 where: short stacking energy: -238.844 Base-Backbone interact. energy: 2.220 local terms energy: -257.400931 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -934.004789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.004789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.404789 (E_RNA) where: Base-Base interactions energy: -567.820 where: short stacking energy: -205.497 Base-Backbone interact. energy: -0.393 local terms energy: -245.191450 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -882.643923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.643923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.243923 (E_RNA) where: Base-Base interactions energy: -519.314 where: short stacking energy: -201.909 Base-Backbone interact. energy: -0.364 local terms energy: -240.565617 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -830.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.936537 (E_RNA) where: Base-Base interactions energy: -476.718 where: short stacking energy: -187.418 Base-Backbone interact. energy: -2.939 local terms energy: -234.279066 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: -117.000 (S_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: 108 Temperature: 1.100000 Total energy: -825.264378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.264378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.664378 (E_RNA) where: Base-Base interactions energy: -482.054 where: short stacking energy: -206.684 Base-Backbone interact. energy: -0.202 local terms energy: -222.408336 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -54.047 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -783.964773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.964773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.564773 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -193.155 Base-Backbone interact. energy: 0.454 local terms energy: -224.614029 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -703.692135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.692135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292135 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -159.516 Base-Backbone interact. energy: 2.619 local terms energy: -199.542042 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -728.279562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.279562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.479562 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.460 local terms energy: -201.033149 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -729.186174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.186174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.386174 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.740 local terms energy: -202.974197 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -118.800 (S_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: 108 Temperature: 1.350000 Total energy: -379.848248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.848248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.048248 (E_RNA) where: Base-Base interactions energy: -181.546 where: short stacking energy: -76.266 Base-Backbone interact. energy: -1.122 local terms energy: -150.380073 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: 7.366 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -989.753609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.753609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.953609 (E_RNA) where: Base-Base interactions energy: -612.701 where: short stacking energy: -243.897 Base-Backbone interact. energy: 2.129 local terms energy: -260.381825 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -963.219608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.219608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.819608 (E_RNA) where: Base-Base interactions energy: -588.617 where: short stacking energy: -235.609 Base-Backbone interact. energy: 3.243 local terms energy: -255.445442 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -914.079392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.079392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.479392 (E_RNA) where: Base-Base interactions energy: -543.337 where: short stacking energy: -213.542 Base-Backbone interact. energy: 0.207 local terms energy: -250.349402 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: -120.600 (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: 109 Temperature: 1.050000 Total energy: -859.856163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.856163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.256163 (E_RNA) where: Base-Base interactions energy: -496.652 where: short stacking energy: -197.310 Base-Backbone interact. energy: 0.593 local terms energy: -243.197620 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -818.057431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.057431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.457431 (E_RNA) where: Base-Base interactions energy: -479.121 where: short stacking energy: -190.300 Base-Backbone interact. energy: -0.928 local terms energy: -217.408822 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -728.311049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.311049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.911049 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -153.403 Base-Backbone interact. energy: -2.042 local terms energy: -223.214836 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -57.790 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -771.854242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.854242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.254242 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -190.184 Base-Backbone interact. energy: -1.371 local terms energy: -213.983605 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -739.440649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.440649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.640649 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -167.961 Base-Backbone interact. energy: 1.674 local terms energy: -202.099181 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -694.479685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.479685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879685 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -154.130 Base-Backbone interact. energy: 2.827 local terms energy: -193.161380 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -376.032988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.032988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.632988 (E_RNA) where: Base-Base interactions energy: -183.352 where: short stacking energy: -90.384 Base-Backbone interact. energy: 0.450 local terms energy: -142.730541 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -975.711240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.711240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.911240 (E_RNA) where: Base-Base interactions energy: -607.886 where: short stacking energy: -228.226 Base-Backbone interact. energy: 1.283 local terms energy: -250.308572 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: -118.800 (S_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: -965.059817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.059817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.459817 (E_RNA) where: Base-Base interactions energy: -587.055 where: short stacking energy: -225.538 Base-Backbone interact. energy: -0.837 local terms energy: -256.567665 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -67.329 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -920.232175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.232175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.632175 (E_RNA) where: Base-Base interactions energy: -555.907 where: short stacking energy: -217.725 Base-Backbone interact. energy: -0.074 local terms energy: -243.651588 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: -120.600 (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: 110 Temperature: 1.050000 Total energy: -880.624475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.624475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.824475 (E_RNA) where: Base-Base interactions energy: -518.792 where: short stacking energy: -207.105 Base-Backbone interact. energy: 3.401 local terms energy: -246.434053 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: -118.800 (S_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: 110 Temperature: 1.100000 Total energy: -846.355147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.355147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.955147 (E_RNA) where: Base-Base interactions energy: -490.122 where: short stacking energy: -206.934 Base-Backbone interact. energy: -0.257 local terms energy: -233.576363 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -722.312544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.312544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912544 (E_RNA) where: Base-Base interactions energy: -378.476 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.394 local terms energy: -221.042854 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -776.821248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.821248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.221248 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -186.937 Base-Backbone interact. energy: 2.132 local terms energy: -217.121630 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -700.846182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.846182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846182 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -150.848 Base-Backbone interact. energy: 1.195 local terms energy: -197.114975 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -716.326414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.326414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726414 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -165.407 Base-Backbone interact. energy: 1.366 local terms energy: -204.248805 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -383.414621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.414621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.014621 (E_RNA) where: Base-Base interactions energy: -182.420 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.652 local terms energy: -149.941684 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -987.859719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.859719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.459719 (E_RNA) where: Base-Base interactions energy: -624.501 where: short stacking energy: -240.345 Base-Backbone interact. energy: 1.868 local terms energy: -242.827340 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -940.646598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.646598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.046598 (E_RNA) where: Base-Base interactions energy: -550.493 where: short stacking energy: -226.647 Base-Backbone interact. energy: -0.842 local terms energy: -268.711962 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -921.184264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.184264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.784264 (E_RNA) where: Base-Base interactions energy: -552.881 where: short stacking energy: -217.023 Base-Backbone interact. energy: 0.052 local terms energy: -245.955244 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -912.179231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.179231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.779231 (E_RNA) where: Base-Base interactions energy: -549.548 where: short stacking energy: -215.400 Base-Backbone interact. energy: 2.952 local terms energy: -243.182893 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -841.002863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.002863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.602863 (E_RNA) where: Base-Base interactions energy: -496.297 where: short stacking energy: -193.234 Base-Backbone interact. energy: 0.021 local terms energy: -222.326297 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -769.995188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.995188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.395188 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -187.389 Base-Backbone interact. energy: -0.478 local terms energy: -225.021207 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -714.958237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.958237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358237 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -147.626 Base-Backbone interact. energy: -1.468 local terms energy: -205.602492 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: -120.600 (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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -741.567342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.567342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.167342 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.533 local terms energy: -207.461116 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -688.641871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.641871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841871 (E_RNA) where: Base-Base interactions energy: -382.472 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.345 local terms energy: -187.024267 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: -118.800 (S_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: -393.568180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.568180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.968180 (E_RNA) where: Base-Base interactions energy: -203.324 where: short stacking energy: -114.984 Base-Backbone interact. energy: 2.064 local terms energy: -143.708543 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -980.120688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.120688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.520688 (E_RNA) where: Base-Base interactions energy: -583.384 where: short stacking energy: -252.350 Base-Backbone interact. energy: -0.545 local terms energy: -275.591407 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -74.195 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -947.768361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.768361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.368361 (E_RNA) where: Base-Base interactions energy: -577.380 where: short stacking energy: -230.647 Base-Backbone interact. energy: 1.341 local terms energy: -249.329540 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -944.091929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.091929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.691929 (E_RNA) where: Base-Base interactions energy: -563.400 where: short stacking energy: -240.913 Base-Backbone interact. energy: -0.611 local terms energy: -257.681389 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -889.161951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.161951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.761951 (E_RNA) where: Base-Base interactions energy: -522.204 where: short stacking energy: -215.095 Base-Backbone interact. energy: -0.750 local terms energy: -243.807661 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -806.610132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.610132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.210132 (E_RNA) where: Base-Base interactions energy: -455.885 where: short stacking energy: -190.910 Base-Backbone interact. energy: 0.426 local terms energy: -228.751050 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -788.531777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.531777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.531777 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -184.417 Base-Backbone interact. energy: 0.164 local terms energy: -243.545575 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -54.591 Dist. restrs. and SS energy: -117.000 (S_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: 112 Temperature: 1.200000 Total energy: -750.561290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.561290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.561290 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -176.565 Base-Backbone interact. energy: -2.175 local terms energy: -218.229958 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -744.158113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.158113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.758113 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -161.063 Base-Backbone interact. energy: 0.110 local terms energy: -207.491417 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -697.471480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.471480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.271480 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -141.423 Base-Backbone interact. energy: 0.215 local terms energy: -205.592234 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: -115.200 (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: 112 Temperature: 1.350000 Total energy: -392.945901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.945901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.545901 (E_RNA) where: Base-Base interactions energy: -182.246 where: short stacking energy: -80.545 Base-Backbone interact. energy: -1.606 local terms energy: -158.693689 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -969.364561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.364561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.764561 (E_RNA) where: Base-Base interactions energy: -585.356 where: short stacking energy: -234.058 Base-Backbone interact. energy: -0.307 local terms energy: -263.101576 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -73.403 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -957.346852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.346852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.946852 (E_RNA) where: Base-Base interactions energy: -582.882 where: short stacking energy: -228.190 Base-Backbone interact. energy: -1.795 local terms energy: -259.270075 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -900.397290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.997290 (E_RNA) where: Base-Base interactions energy: -523.183 where: short stacking energy: -212.907 Base-Backbone interact. energy: -0.215 local terms energy: -254.599914 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -69.112 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -875.864966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.864966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.464966 (E_RNA) where: Base-Base interactions energy: -523.232 where: short stacking energy: -200.861 Base-Backbone interact. energy: 1.045 local terms energy: -231.277807 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -793.127902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.127902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.527902 (E_RNA) where: Base-Base interactions energy: -455.249 where: short stacking energy: -183.032 Base-Backbone interact. energy: -0.411 local terms energy: -216.867932 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -55.053 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -811.460862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.460862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.460862 (E_RNA) where: Base-Base interactions energy: -449.524 where: short stacking energy: -198.496 Base-Backbone interact. energy: -0.059 local terms energy: -244.877204 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: -117.000 (S_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: 113 Temperature: 1.200000 Total energy: -705.351780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.351780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.751780 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.633 local terms energy: -198.768574 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -701.311031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.311031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911031 (E_RNA) where: Base-Base interactions energy: -370.825 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.457 local terms energy: -207.629434 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -708.478305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.478305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078305 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.188 local terms energy: -178.309319 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -388.943407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.943407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.543407 (E_RNA) where: Base-Base interactions energy: -193.852 where: short stacking energy: -89.785 Base-Backbone interact. energy: 2.471 local terms energy: -147.162199 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -968.942571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.942571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.342571 (E_RNA) where: Base-Base interactions energy: -571.340 where: short stacking energy: -230.399 Base-Backbone interact. energy: -0.371 local terms energy: -276.632343 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -954.594539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.594539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.194539 (E_RNA) where: Base-Base interactions energy: -552.678 where: short stacking energy: -222.494 Base-Backbone interact. energy: -0.628 local terms energy: -278.888816 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -912.245064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.245064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.645064 (E_RNA) where: Base-Base interactions energy: -526.084 where: short stacking energy: -215.439 Base-Backbone interact. energy: -1.064 local terms energy: -264.496716 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -875.073030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.073030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.673030 (E_RNA) where: Base-Base interactions energy: -501.979 where: short stacking energy: -207.166 Base-Backbone interact. energy: 0.730 local terms energy: -251.424655 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -824.947891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.947891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.347891 (E_RNA) where: Base-Base interactions energy: -472.114 where: short stacking energy: -190.555 Base-Backbone interact. energy: 2.112 local terms energy: -234.346008 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -766.536912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.536912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.936912 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -184.599 Base-Backbone interact. energy: 0.189 local terms energy: -220.663012 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -724.884302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.884302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284302 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -161.787 Base-Backbone interact. energy: 3.276 local terms energy: -219.786672 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -745.273991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.273991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.673991 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -176.086 Base-Backbone interact. energy: -1.178 local terms energy: -201.827352 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -744.375035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.375035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.175035 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -179.128 Base-Backbone interact. energy: -0.373 local terms energy: -212.563839 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: -115.200 (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: 114 Temperature: 1.350000 Total energy: -374.716266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.716266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.316266 (E_RNA) where: Base-Base interactions energy: -189.171 where: short stacking energy: -73.669 Base-Backbone interact. energy: -1.723 local terms energy: -133.422495 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -967.122471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.122471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.722471 (E_RNA) where: Base-Base interactions energy: -583.681 where: short stacking energy: -235.307 Base-Backbone interact. energy: 0.009 local terms energy: -261.050657 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -933.623650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.623650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.223650 (E_RNA) where: Base-Base interactions energy: -556.058 where: short stacking energy: -228.470 Base-Backbone interact. energy: -1.810 local terms energy: -253.355717 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -928.140874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.140874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.340874 (E_RNA) where: Base-Base interactions energy: -552.199 where: short stacking energy: -216.770 Base-Backbone interact. energy: 0.156 local terms energy: -257.297956 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: -118.800 (S_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: 115 Temperature: 1.050000 Total energy: -858.135097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.135097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.335097 (E_RNA) where: Base-Base interactions energy: -507.308 where: short stacking energy: -206.525 Base-Backbone interact. energy: 1.105 local terms energy: -233.132408 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: -118.800 (S_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: 115 Temperature: 1.100000 Total energy: -830.412682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.412682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.812682 (E_RNA) where: Base-Base interactions energy: -492.591 where: short stacking energy: -195.812 Base-Backbone interact. energy: 0.085 local terms energy: -217.306798 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -763.427870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.427870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.627870 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -177.657 Base-Backbone interact. energy: -0.127 local terms energy: -221.531528 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: -118.800 (S_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: 115 Temperature: 1.200000 Total energy: -711.157267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.157267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757267 (E_RNA) where: Base-Base interactions energy: -392.982 where: short stacking energy: -171.713 Base-Backbone interact. energy: 0.224 local terms energy: -195.999007 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -733.926292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.926292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.126292 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -179.082 Base-Backbone interact. energy: 0.399 local terms energy: -204.427996 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -729.435456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.435456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.035456 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.854 local terms energy: -188.146207 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -354.363652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.363652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.763652 (E_RNA) where: Base-Base interactions energy: -155.254 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.550 local terms energy: -149.959726 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -991.092199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.092199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.692199 (E_RNA) where: Base-Base interactions energy: -598.284 where: short stacking energy: -236.235 Base-Backbone interact. energy: -0.154 local terms energy: -270.254478 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -922.420962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.420962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.020962 (E_RNA) where: Base-Base interactions energy: -558.035 where: short stacking energy: -236.711 Base-Backbone interact. energy: -0.981 local terms energy: -241.004985 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -937.723728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.723728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.123728 (E_RNA) where: Base-Base interactions energy: -551.270 where: short stacking energy: -236.208 Base-Backbone interact. energy: -1.165 local terms energy: -264.688503 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -72.667 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -869.209827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.209827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.609827 (E_RNA) where: Base-Base interactions energy: -490.317 where: short stacking energy: -202.776 Base-Backbone interact. energy: -0.237 local terms energy: -258.056532 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -827.093031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.093031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.493031 (E_RNA) where: Base-Base interactions energy: -464.848 where: short stacking energy: -184.221 Base-Backbone interact. energy: 0.106 local terms energy: -241.751445 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -748.047130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.047130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.247130 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.056 local terms energy: -211.314576 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -762.805986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.805986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.005986 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -178.983 Base-Backbone interact. energy: -0.396 local terms energy: -233.096459 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: -109.800 (S_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: 116 Temperature: 1.250000 Total energy: -697.584186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.584186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384186 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -158.545 Base-Backbone interact. energy: 0.461 local terms energy: -209.568712 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -678.832994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.832994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432994 (E_RNA) where: Base-Base interactions energy: -365.810 where: short stacking energy: -139.837 Base-Backbone interact. energy: -0.198 local terms energy: -199.425666 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -381.102392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.102392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.302392 (E_RNA) where: Base-Base interactions energy: -190.196 where: short stacking energy: -74.114 Base-Backbone interact. energy: -2.175 local terms energy: -141.931489 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -979.987514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.987514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.387514 (E_RNA) where: Base-Base interactions energy: -590.264 where: short stacking energy: -226.195 Base-Backbone interact. energy: -0.772 local terms energy: -268.350989 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -965.300490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.300490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.300490 (E_RNA) where: Base-Base interactions energy: -576.941 where: short stacking energy: -228.664 Base-Backbone interact. energy: -0.761 local terms energy: -270.598487 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -892.107225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.107225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.507225 (E_RNA) where: Base-Base interactions energy: -520.418 where: short stacking energy: -210.342 Base-Backbone interact. energy: -1.165 local terms energy: -249.924842 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -883.107780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.107780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.507780 (E_RNA) where: Base-Base interactions energy: -511.308 where: short stacking energy: -215.310 Base-Backbone interact. energy: -1.043 local terms energy: -250.156592 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -828.540981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.540981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.140981 (E_RNA) where: Base-Base interactions energy: -484.619 where: short stacking energy: -194.070 Base-Backbone interact. energy: 2.808 local terms energy: -224.330219 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -781.288483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.288483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.888483 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -196.293 Base-Backbone interact. energy: -0.627 local terms energy: -212.429441 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -749.650921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.650921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.250921 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.207 local terms energy: -208.053201 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -704.345291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.345291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.745291 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -164.813 Base-Backbone interact. energy: 0.436 local terms energy: -206.210131 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -696.207093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.207093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.607093 (E_RNA) where: Base-Base interactions energy: -375.248 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.393 local terms energy: -199.965985 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -396.613473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.613473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.013473 (E_RNA) where: Base-Base interactions energy: -189.638 where: short stacking energy: -94.175 Base-Backbone interact. energy: -0.809 local terms energy: -157.567141 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -974.848267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.848267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.248267 (E_RNA) where: Base-Base interactions energy: -592.463 where: short stacking energy: -230.438 Base-Backbone interact. energy: -0.751 local terms energy: -261.034056 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -942.387346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.387346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.787346 (E_RNA) where: Base-Base interactions energy: -561.937 where: short stacking energy: -213.406 Base-Backbone interact. energy: 1.286 local terms energy: -261.136785 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -68.780 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -878.767495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.767495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.367495 (E_RNA) where: Base-Base interactions energy: -507.672 where: short stacking energy: -213.552 Base-Backbone interact. energy: -1.356 local terms energy: -247.339491 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -850.050399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.050399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.650399 (E_RNA) where: Base-Base interactions energy: -499.250 where: short stacking energy: -214.405 Base-Backbone interact. energy: -0.619 local terms energy: -227.781767 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -829.187879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.187879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.787879 (E_RNA) where: Base-Base interactions energy: -480.577 where: short stacking energy: -197.329 Base-Backbone interact. energy: -0.496 local terms energy: -225.714641 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -790.038782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.038782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.438782 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -188.309 Base-Backbone interact. energy: 0.014 local terms energy: -241.337549 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -753.537679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.537679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.137679 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -167.325 Base-Backbone interact. energy: 1.075 local terms energy: -199.894439 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -706.924552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.924552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324552 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.895 local terms energy: -206.678353 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -661.942845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.942845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742845 (E_RNA) where: Base-Base interactions energy: -351.104 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.170 local terms energy: -195.468904 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: -115.200 (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: 118 Temperature: 1.350000 Total energy: -415.114272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.114272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.514272 (E_RNA) where: Base-Base interactions energy: -196.078 where: short stacking energy: -99.486 Base-Backbone interact. energy: 4.911 local terms energy: -175.348116 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -981.054747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.054747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.654747 (E_RNA) where: Base-Base interactions energy: -602.840 where: short stacking energy: -241.933 Base-Backbone interact. energy: 3.006 local terms energy: -258.820560 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -958.173021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.173021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.773021 (E_RNA) where: Base-Base interactions energy: -565.982 where: short stacking energy: -220.341 Base-Backbone interact. energy: -0.141 local terms energy: -269.649247 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -73.080 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -880.396391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.396391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.596391 (E_RNA) where: Base-Base interactions energy: -505.804 where: short stacking energy: -197.578 Base-Backbone interact. energy: -0.857 local terms energy: -254.935040 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -863.539066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.539066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.139066 (E_RNA) where: Base-Base interactions energy: -499.382 where: short stacking energy: -200.684 Base-Backbone interact. energy: -0.515 local terms energy: -241.242350 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -829.692548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.692548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.092548 (E_RNA) where: Base-Base interactions energy: -471.885 where: short stacking energy: -223.493 Base-Backbone interact. energy: -0.112 local terms energy: -237.095089 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -68.753 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -793.092602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.092602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.492602 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -183.706 Base-Backbone interact. energy: -0.122 local terms energy: -224.968522 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -741.168855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.168855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.368855 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -176.774 Base-Backbone interact. energy: 0.871 local terms energy: -207.129157 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: -118.800 (S_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: 119 Temperature: 1.250000 Total energy: -673.969390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.969390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.569390 (E_RNA) where: Base-Base interactions energy: -357.858 where: short stacking energy: -138.308 Base-Backbone interact. energy: 1.225 local terms energy: -194.936173 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -698.215098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.215098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415098 (E_RNA) where: Base-Base interactions energy: -375.656 where: short stacking energy: -145.150 Base-Backbone interact. energy: 0.786 local terms energy: -204.545131 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: -118.800 (S_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: 119 Temperature: 1.350000 Total energy: -378.443150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.443150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.843150 (E_RNA) where: Base-Base interactions energy: -187.095 where: short stacking energy: -85.240 Base-Backbone interact. energy: -0.471 local terms energy: -142.277600 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -968.452821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.452821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.052821 (E_RNA) where: Base-Base interactions energy: -587.647 where: short stacking energy: -219.389 Base-Backbone interact. energy: 1.225 local terms energy: -259.630971 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -68.525 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -994.428260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.428260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.628260 (E_RNA) where: Base-Base interactions energy: -604.775 where: short stacking energy: -238.991 Base-Backbone interact. energy: -0.230 local terms energy: -270.622941 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -72.163 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -873.480330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.480330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.080330 (E_RNA) where: Base-Base interactions energy: -482.527 where: short stacking energy: -185.895 Base-Backbone interact. energy: -1.058 local terms energy: -267.494824 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -836.657364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.657364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.857364 (E_RNA) where: Base-Base interactions energy: -470.814 where: short stacking energy: -211.472 Base-Backbone interact. energy: -0.457 local terms energy: -246.585601 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -825.678390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.678390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.078390 (E_RNA) where: Base-Base interactions energy: -454.843 where: short stacking energy: -185.354 Base-Backbone interact. energy: -0.282 local terms energy: -249.953717 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -54.861 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -807.229811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.229811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.829811 (E_RNA) where: Base-Base interactions energy: -469.885 where: short stacking energy: -195.656 Base-Backbone interact. energy: -0.394 local terms energy: -214.550898 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -734.810301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.810301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.210301 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -154.445 Base-Backbone interact. energy: 0.035 local terms energy: -199.814761 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -692.090093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.090093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.490093 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.621 local terms energy: -201.483023 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -671.527822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.527822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.527822 (E_RNA) where: Base-Base interactions energy: -365.796 where: short stacking energy: -146.844 Base-Backbone interact. energy: -1.198 local terms energy: -187.533635 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: -117.000 (S_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: -378.913234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.513234 (E_RNA) where: Base-Base interactions energy: -190.073 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.875 local terms energy: -137.564945 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -980.500305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.500305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.900305 (E_RNA) where: Base-Base interactions energy: -592.485 where: short stacking energy: -226.676 Base-Backbone interact. energy: -1.457 local terms energy: -265.958089 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -979.651186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.651186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.251186 (E_RNA) where: Base-Base interactions energy: -598.978 where: short stacking energy: -228.661 Base-Backbone interact. energy: -0.203 local terms energy: -258.069859 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -877.076052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.076052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.676052 (E_RNA) where: Base-Base interactions energy: -496.661 where: short stacking energy: -197.397 Base-Backbone interact. energy: -1.358 local terms energy: -256.656962 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -61.273 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -839.763726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.763726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.363726 (E_RNA) where: Base-Base interactions energy: -466.641 where: short stacking energy: -198.192 Base-Backbone interact. energy: 0.697 local terms energy: -251.419211 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -64.205 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -811.787635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.787635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.387635 (E_RNA) where: Base-Base interactions energy: -463.090 where: short stacking energy: -190.824 Base-Backbone interact. energy: 0.236 local terms energy: -226.533589 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -779.960318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.960318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.360318 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.510 local terms energy: -222.069583 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -772.773193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.773193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.373193 (E_RNA) where: Base-Base interactions energy: -443.258 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.526 local terms energy: -206.588853 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -710.001201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.001201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.601201 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -164.372 Base-Backbone interact. energy: 0.716 local terms energy: -193.416145 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -669.525826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.525826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725826 (E_RNA) where: Base-Base interactions energy: -360.378 where: short stacking energy: -140.030 Base-Backbone interact. energy: 0.124 local terms energy: -190.471414 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: -118.800 (S_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: -396.118790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.118790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.718790 (E_RNA) where: Base-Base interactions energy: -196.966 where: short stacking energy: -73.634 Base-Backbone interact. energy: 2.519 local terms energy: -151.271914 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -991.691611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.691611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.891611 (E_RNA) where: Base-Base interactions energy: -594.866 where: short stacking energy: -253.329 Base-Backbone interact. energy: -0.332 local terms energy: -277.693665 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: -118.800 (S_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: 122 Temperature: 0.950000 Total energy: -958.063876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.063876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.263876 (E_RNA) where: Base-Base interactions energy: -579.984 where: short stacking energy: -230.688 Base-Backbone interact. energy: -0.199 local terms energy: -259.081059 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -74.151 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -883.742793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.742793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.742793 (E_RNA) where: Base-Base interactions energy: -509.953 where: short stacking energy: -228.145 Base-Backbone interact. energy: -0.126 local terms energy: -256.664166 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: -117.000 (S_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: 122 Temperature: 1.050000 Total energy: -831.142267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.142267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.542267 (E_RNA) where: Base-Base interactions energy: -492.992 where: short stacking energy: -203.871 Base-Backbone interact. energy: 0.480 local terms energy: -218.029693 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -783.599273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.599273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.599273 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -174.009 Base-Backbone interact. energy: -1.029 local terms energy: -229.650269 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: -117.000 (S_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: 122 Temperature: 1.150000 Total energy: -817.477075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.477075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.877075 (E_RNA) where: Base-Base interactions energy: -474.558 where: short stacking energy: -191.016 Base-Backbone interact. energy: -0.284 local terms energy: -222.035043 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -766.818139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.818139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.418139 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -190.560 Base-Backbone interact. energy: 1.419 local terms energy: -207.772855 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -745.441948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.441948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.441948 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -180.430 Base-Backbone interact. energy: 1.192 local terms energy: -219.119732 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -654.677335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.677335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077335 (E_RNA) where: Base-Base interactions energy: -335.762 where: short stacking energy: -139.875 Base-Backbone interact. energy: 0.504 local terms energy: -198.819888 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -377.372246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.372246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.972246 (E_RNA) where: Base-Base interactions energy: -183.676 where: short stacking energy: -86.746 Base-Backbone interact. energy: -0.067 local terms energy: -143.228730 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -975.794671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.794671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.794671 (E_RNA) where: Base-Base interactions energy: -588.685 where: short stacking energy: -233.123 Base-Backbone interact. energy: 1.340 local terms energy: -271.449457 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: -117.000 (S_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: 123 Temperature: 0.950000 Total energy: -962.719766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.719766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.919766 (E_RNA) where: Base-Base interactions energy: -590.865 where: short stacking energy: -249.815 Base-Backbone interact. energy: 0.098 local terms energy: -253.153104 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -887.445241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.445241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.045241 (E_RNA) where: Base-Base interactions energy: -516.615 where: short stacking energy: -212.183 Base-Backbone interact. energy: 1.346 local terms energy: -249.776913 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -826.618367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.618367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.818367 (E_RNA) where: Base-Base interactions energy: -487.038 where: short stacking energy: -195.559 Base-Backbone interact. energy: -0.775 local terms energy: -220.004995 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -835.245675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.245675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.845675 (E_RNA) where: Base-Base interactions energy: -498.503 where: short stacking energy: -202.262 Base-Backbone interact. energy: -0.980 local terms energy: -213.362877 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -776.396717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.396717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.996717 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -186.359 Base-Backbone interact. energy: -0.867 local terms energy: -224.282655 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -56.638 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -771.981463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.981463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.581463 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -185.298 Base-Backbone interact. energy: 1.252 local terms energy: -217.234055 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -762.383923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.383923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.383923 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -166.695 Base-Backbone interact. energy: -1.262 local terms energy: -225.051310 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -656.427139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.427139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.227139 (E_RNA) where: Base-Base interactions energy: -359.182 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.561 local terms energy: -181.483766 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: -115.200 (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: 123 Temperature: 1.350000 Total energy: -395.557143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.557143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.757143 (E_RNA) where: Base-Base interactions energy: -197.558 where: short stacking energy: -81.753 Base-Backbone interact. energy: 0.556 local terms energy: -151.755112 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: 3.559 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -988.814217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.814217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.414217 (E_RNA) where: Base-Base interactions energy: -592.646 where: short stacking energy: -240.498 Base-Backbone interact. energy: -0.891 local terms energy: -272.877011 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -75.311 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -958.694014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.694014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.294014 (E_RNA) where: Base-Base interactions energy: -604.339 where: short stacking energy: -232.451 Base-Backbone interact. energy: 1.817 local terms energy: -233.771251 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -871.770689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.770689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.370689 (E_RNA) where: Base-Base interactions energy: -501.643 where: short stacking energy: -210.184 Base-Backbone interact. energy: -1.093 local terms energy: -246.634747 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -69.495 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -835.224902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.224902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.824902 (E_RNA) where: Base-Base interactions energy: -473.414 where: short stacking energy: -188.358 Base-Backbone interact. energy: -0.836 local terms energy: -238.575696 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -846.472210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.472210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.472210 (E_RNA) where: Base-Base interactions energy: -505.301 where: short stacking energy: -201.837 Base-Backbone interact. energy: -0.946 local terms energy: -223.224926 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: -117.000 (S_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: 124 Temperature: 1.150000 Total energy: -776.033680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.033680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.633680 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.741 local terms energy: -209.531042 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -792.938103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.938103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.538103 (E_RNA) where: Base-Base interactions energy: -443.441 where: short stacking energy: -189.445 Base-Backbone interact. energy: -0.525 local terms energy: -226.572039 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -786.894986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.894986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.494986 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -186.841 Base-Backbone interact. energy: 0.271 local terms energy: -230.331334 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -687.291573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.291573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.291573 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -159.829 Base-Backbone interact. energy: 0.297 local terms energy: -192.282954 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: -117.000 (S_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: 124 Temperature: 1.350000 Total energy: -376.840739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.840739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440739 (E_RNA) where: Base-Base interactions energy: -174.000 where: short stacking energy: -73.349 Base-Backbone interact. energy: 2.280 local terms energy: -154.721074 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: 2.928 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -974.368992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.368992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.768992 (E_RNA) where: Base-Base interactions energy: -591.946 where: short stacking energy: -219.403 Base-Backbone interact. energy: -0.515 local terms energy: -261.307276 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -67.705 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -946.102083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.102083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.302083 (E_RNA) where: Base-Base interactions energy: -565.894 where: short stacking energy: -222.403 Base-Backbone interact. energy: -0.106 local terms energy: -261.301965 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -61.896 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -891.060331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.060331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.660331 (E_RNA) where: Base-Base interactions energy: -522.669 where: short stacking energy: -208.761 Base-Backbone interact. energy: 0.539 local terms energy: -246.529395 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -61.931 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -855.563610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.563610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.963610 (E_RNA) where: Base-Base interactions energy: -498.726 where: short stacking energy: -219.423 Base-Backbone interact. energy: 0.099 local terms energy: -236.335984 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -798.891394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.891394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.291394 (E_RNA) where: Base-Base interactions energy: -461.325 where: short stacking energy: -205.463 Base-Backbone interact. energy: -0.554 local terms energy: -216.413230 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -57.378 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -776.227584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.227584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.627584 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -199.439 Base-Backbone interact. energy: -1.127 local terms energy: -207.098987 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -767.784165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.784165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.184165 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -177.159 Base-Backbone interact. energy: -2.247 local terms energy: -219.412390 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -713.258103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.258103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858103 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.405 local terms energy: -201.245250 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -713.722233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.722233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122233 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.089 local terms energy: -205.640384 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -402.505439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.505439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.105439 (E_RNA) where: Base-Base interactions energy: -201.607 where: short stacking energy: -99.920 Base-Backbone interact. energy: 6.211 local terms energy: -156.709485 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -972.603130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.603130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.003130 (E_RNA) where: Base-Base interactions energy: -601.408 where: short stacking energy: -239.183 Base-Backbone interact. energy: -0.377 local terms energy: -250.217226 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -70.271 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -958.770449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.770449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.370449 (E_RNA) where: Base-Base interactions energy: -591.158 where: short stacking energy: -223.117 Base-Backbone interact. energy: -1.812 local terms energy: -243.400081 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -888.715774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.715774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.915774 (E_RNA) where: Base-Base interactions energy: -515.727 where: short stacking energy: -224.475 Base-Backbone interact. energy: -1.167 local terms energy: -253.021874 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -69.470 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -899.997100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.997100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.397100 (E_RNA) where: Base-Base interactions energy: -547.657 where: short stacking energy: -210.066 Base-Backbone interact. energy: -0.630 local terms energy: -231.110703 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -810.730724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.730724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.130724 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -186.738 Base-Backbone interact. energy: 0.129 local terms energy: -245.245777 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -790.396094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.396094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.996094 (E_RNA) where: Base-Base interactions energy: -459.756 where: short stacking energy: -199.224 Base-Backbone interact. energy: 0.793 local terms energy: -209.033320 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -767.400144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.400144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.400144 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -193.074 Base-Backbone interact. energy: -0.243 local terms energy: -218.109069 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -724.574634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.574634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.774634 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.884 local terms energy: -203.187635 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: -118.800 (S_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: 126 Temperature: 1.300000 Total energy: -690.106397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.106397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106397 (E_RNA) where: Base-Base interactions energy: -368.445 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.159 local terms energy: -204.502676 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: -117.000 (S_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: 126 Temperature: 1.350000 Total energy: -392.836025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.836025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.436025 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -79.088 Base-Backbone interact. energy: 0.938 local terms energy: -145.005916 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -980.372405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.372405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.972405 (E_RNA) where: Base-Base interactions energy: -588.642 where: short stacking energy: -220.474 Base-Backbone interact. energy: -0.835 local terms energy: -268.494755 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -948.674563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.674563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.274563 (E_RNA) where: Base-Base interactions energy: -568.275 where: short stacking energy: -200.676 Base-Backbone interact. energy: 1.551 local terms energy: -259.550752 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -59.430 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -894.849330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.849330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.449330 (E_RNA) where: Base-Base interactions energy: -532.923 where: short stacking energy: -224.549 Base-Backbone interact. energy: 3.432 local terms energy: -242.957611 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -888.402210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.402210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.802210 (E_RNA) where: Base-Base interactions energy: -520.746 where: short stacking energy: -212.656 Base-Backbone interact. energy: 1.043 local terms energy: -248.098576 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -57.611 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -826.737182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.737182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.137182 (E_RNA) where: Base-Base interactions energy: -482.202 where: short stacking energy: -207.203 Base-Backbone interact. energy: -1.123 local terms energy: -222.812456 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -807.394479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.394479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.994479 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -183.326 Base-Backbone interact. energy: -0.361 local terms energy: -233.737341 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -789.155077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.155077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.755077 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -182.711 Base-Backbone interact. energy: 0.473 local terms energy: -230.755845 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -701.414921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.414921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.814921 (E_RNA) where: Base-Base interactions energy: -380.545 where: short stacking energy: -149.554 Base-Backbone interact. energy: -1.923 local terms energy: -198.346903 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -689.328498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.328498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128498 (E_RNA) where: Base-Base interactions energy: -387.366 where: short stacking energy: -150.276 Base-Backbone interact. energy: 2.251 local terms energy: -189.013525 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: -115.200 (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: 127 Temperature: 1.350000 Total energy: -392.580418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.580418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.180418 (E_RNA) where: Base-Base interactions energy: -171.192 where: short stacking energy: -71.072 Base-Backbone interact. energy: -3.384 local terms energy: -167.604904 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -976.142935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.142935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.542935 (E_RNA) where: Base-Base interactions energy: -604.993 where: short stacking energy: -242.918 Base-Backbone interact. energy: -0.608 local terms energy: -249.941951 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -59.989 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -65.065 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -924.030996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.030996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.230996 (E_RNA) where: Base-Base interactions energy: -556.928 where: short stacking energy: -220.634 Base-Backbone interact. energy: 0.218 local terms energy: -248.520909 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: -118.800 (S_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: 128 Temperature: 1.000000 Total energy: -910.779872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.779872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.179872 (E_RNA) where: Base-Base interactions energy: -544.314 where: short stacking energy: -213.248 Base-Backbone interact. energy: 0.534 local terms energy: -246.399983 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -842.307939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.307939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.707939 (E_RNA) where: Base-Base interactions energy: -488.444 where: short stacking energy: -210.447 Base-Backbone interact. energy: -1.242 local terms energy: -232.022114 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -59.586 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -825.756963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.756963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.156963 (E_RNA) where: Base-Base interactions energy: -464.141 where: short stacking energy: -196.582 Base-Backbone interact. energy: -0.184 local terms energy: -240.832203 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -777.898277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.898277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.298277 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -181.026 Base-Backbone interact. energy: -1.214 local terms energy: -218.359544 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -766.165847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.165847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.765847 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.632 local terms energy: -213.779481 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -697.016129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.016129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416129 (E_RNA) where: Base-Base interactions energy: -355.092 where: short stacking energy: -144.303 Base-Backbone interact. energy: 2.603 local terms energy: -223.928061 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -660.321235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.321235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.921235 (E_RNA) where: Base-Base interactions energy: -347.012 where: short stacking energy: -141.935 Base-Backbone interact. energy: 3.521 local terms energy: -194.430017 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -377.186909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.186909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.186909 (E_RNA) where: Base-Base interactions energy: -179.060 where: short stacking energy: -80.817 Base-Backbone interact. energy: -0.524 local terms energy: -152.602916 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -973.188936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.788936 (E_RNA) where: Base-Base interactions energy: -590.090 where: short stacking energy: -231.103 Base-Backbone interact. energy: 0.790 local terms energy: -261.488465 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -960.060830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.060830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.260830 (E_RNA) where: Base-Base interactions energy: -587.258 where: short stacking energy: -232.043 Base-Backbone interact. energy: -0.947 local terms energy: -253.055768 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -68.202 Dist. restrs. and SS energy: -118.800 (S_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: 129 Temperature: 1.000000 Total energy: -872.461211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.461211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.861211 (E_RNA) where: Base-Base interactions energy: -508.247 where: short stacking energy: -206.509 Base-Backbone interact. energy: 1.340 local terms energy: -244.953912 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: -120.600 (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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -875.625436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.625436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.625436 (E_RNA) where: Base-Base interactions energy: -519.806 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.640 local terms energy: -238.178752 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -808.222398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.222398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.622398 (E_RNA) where: Base-Base interactions energy: -456.395 where: short stacking energy: -178.260 Base-Backbone interact. energy: -1.684 local terms energy: -229.543081 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -806.426290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.426290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.826290 (E_RNA) where: Base-Base interactions energy: -470.375 where: short stacking energy: -195.643 Base-Backbone interact. energy: -0.508 local terms energy: -214.943637 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -772.989524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.989524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.589524 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.291 local terms energy: -229.816995 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -701.744705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.744705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544705 (E_RNA) where: Base-Base interactions energy: -365.840 where: short stacking energy: -149.089 Base-Backbone interact. energy: 1.855 local terms energy: -222.558747 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -637.635064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.635064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.835064 (E_RNA) where: Base-Base interactions energy: -346.111 where: short stacking energy: -126.121 Base-Backbone interact. energy: -0.415 local terms energy: -172.309104 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: -118.800 (S_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: 129 Temperature: 1.350000 Total energy: -387.007585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.007585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.407585 (E_RNA) where: Base-Base interactions energy: -170.773 where: short stacking energy: -78.397 Base-Backbone interact. energy: -2.600 local terms energy: -165.034644 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -968.800229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.800229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.200229 (E_RNA) where: Base-Base interactions energy: -581.203 where: short stacking energy: -229.564 Base-Backbone interact. energy: -1.639 local terms energy: -265.358158 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -63.559 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -969.587325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.587325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.187325 (E_RNA) where: Base-Base interactions energy: -585.614 where: short stacking energy: -216.606 Base-Backbone interact. energy: -0.198 local terms energy: -261.374722 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -888.582318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.582318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.182318 (E_RNA) where: Base-Base interactions energy: -529.780 where: short stacking energy: -211.587 Base-Backbone interact. energy: -1.486 local terms energy: -234.915756 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -60.496 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -814.796167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.796167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.196167 (E_RNA) where: Base-Base interactions energy: -468.303 where: short stacking energy: -202.066 Base-Backbone interact. energy: -0.145 local terms energy: -225.747429 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -832.803872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.803872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.003872 (E_RNA) where: Base-Base interactions energy: -501.308 where: short stacking energy: -205.701 Base-Backbone interact. energy: 1.404 local terms energy: -214.100116 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: -118.800 (S_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: 130 Temperature: 1.150000 Total energy: -799.766677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.766677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.766677 (E_RNA) where: Base-Base interactions energy: -456.002 where: short stacking energy: -190.578 Base-Backbone interact. energy: -1.319 local terms energy: -225.444992 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -783.560312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.560312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.960312 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -186.680 Base-Backbone interact. energy: 0.090 local terms energy: -237.812399 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -705.733259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.733259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933259 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.380 local terms energy: -200.864492 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -645.547510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.547510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.747510 (E_RNA) where: Base-Base interactions energy: -354.190 where: short stacking energy: -139.205 Base-Backbone interact. energy: 2.213 local terms energy: -174.770588 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: -118.800 (S_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: 130 Temperature: 1.350000 Total energy: -367.347648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.347648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.547648 (E_RNA) where: Base-Base interactions energy: -159.804 where: short stacking energy: -73.912 Base-Backbone interact. energy: 5.515 local terms energy: -166.258843 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -965.468103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.468103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.068103 (E_RNA) where: Base-Base interactions energy: -578.310 where: short stacking energy: -234.135 Base-Backbone interact. energy: -0.774 local terms energy: -263.983260 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -964.109281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.109281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.509281 (E_RNA) where: Base-Base interactions energy: -584.989 where: short stacking energy: -224.839 Base-Backbone interact. energy: 0.919 local terms energy: -259.439504 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -60.449 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -67.857 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -872.319218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.319218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.519218 (E_RNA) where: Base-Base interactions energy: -514.581 where: short stacking energy: -209.954 Base-Backbone interact. energy: -0.058 local terms energy: -238.879891 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -55.241 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -852.311247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.311247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.311247 (E_RNA) where: Base-Base interactions energy: -488.779 where: short stacking energy: -207.217 Base-Backbone interact. energy: -0.520 local terms energy: -246.012625 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: -117.000 (S_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: 131 Temperature: 1.100000 Total energy: -810.600034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.600034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.200034 (E_RNA) where: Base-Base interactions energy: -454.840 where: short stacking energy: -184.443 Base-Backbone interact. energy: -0.556 local terms energy: -232.803790 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -787.523470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.523470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.723470 (E_RNA) where: Base-Base interactions energy: -446.780 where: short stacking energy: -183.578 Base-Backbone interact. energy: -0.905 local terms energy: -221.038522 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -792.287508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.287508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.687508 (E_RNA) where: Base-Base interactions energy: -457.158 where: short stacking energy: -186.900 Base-Backbone interact. energy: -1.239 local terms energy: -213.290883 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -687.317643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.317643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717643 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -144.543 Base-Backbone interact. energy: 0.215 local terms energy: -191.817875 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -659.539768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.539768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.539768 (E_RNA) where: Base-Base interactions energy: -339.155 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.554 local terms energy: -202.831276 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: -117.000 (S_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: 131 Temperature: 1.350000 Total energy: -399.620097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.620097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.820097 (E_RNA) where: Base-Base interactions energy: -202.777 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.979 local terms energy: -149.064323 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -976.547467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.547467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.947467 (E_RNA) where: Base-Base interactions energy: -577.684 where: short stacking energy: -228.337 Base-Backbone interact. energy: -0.209 local terms energy: -278.054127 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -944.479438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.479438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.079438 (E_RNA) where: Base-Base interactions energy: -583.761 where: short stacking energy: -220.195 Base-Backbone interact. energy: -0.321 local terms energy: -237.996659 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -874.003888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.003888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.803888 (E_RNA) where: Base-Base interactions energy: -503.545 where: short stacking energy: -201.685 Base-Backbone interact. energy: -0.262 local terms energy: -254.996120 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -856.846979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.846979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.446979 (E_RNA) where: Base-Base interactions energy: -502.218 where: short stacking energy: -204.290 Base-Backbone interact. energy: -0.687 local terms energy: -231.541817 where: bonds (distance) C4'-P energy: -48.806 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -806.670401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.670401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.070401 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -180.654 Base-Backbone interact. energy: -0.112 local terms energy: -236.601607 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -58.990 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -777.457474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.457474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.057474 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -185.918 Base-Backbone interact. energy: -1.291 local terms energy: -216.347895 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -785.820147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.820147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.220147 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -178.060 Base-Backbone interact. energy: -0.431 local terms energy: -232.312055 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -736.593116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.593116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.793116 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -178.513 Base-Backbone interact. energy: -0.798 local terms energy: -203.952898 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -675.569861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.569861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.769861 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.040 local terms energy: -173.998192 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: -118.800 (S_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: 132 Temperature: 1.350000 Total energy: -394.567248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.567248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.167248 (E_RNA) where: Base-Base interactions energy: -196.329 where: short stacking energy: -91.988 Base-Backbone interact. energy: -0.474 local terms energy: -147.364630 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -977.502825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.502825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.902825 (E_RNA) where: Base-Base interactions energy: -594.232 where: short stacking energy: -224.671 Base-Backbone interact. energy: -0.919 local terms energy: -261.751303 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -955.423156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.423156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.023156 (E_RNA) where: Base-Base interactions energy: -585.254 where: short stacking energy: -221.774 Base-Backbone interact. energy: 2.350 local terms energy: -250.118896 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -891.485595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.485595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.085595 (E_RNA) where: Base-Base interactions energy: -518.966 where: short stacking energy: -202.254 Base-Backbone interact. energy: -0.360 local terms energy: -249.758822 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -61.881 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -843.627157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.627157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.027157 (E_RNA) where: Base-Base interactions energy: -490.311 where: short stacking energy: -195.604 Base-Backbone interact. energy: -0.723 local terms energy: -231.993305 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -835.161036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.161036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.561036 (E_RNA) where: Base-Base interactions energy: -497.005 where: short stacking energy: -197.043 Base-Backbone interact. energy: 0.702 local terms energy: -218.257846 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -56.396 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -791.905245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.905245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.305245 (E_RNA) where: Base-Base interactions energy: -464.698 where: short stacking energy: -175.176 Base-Backbone interact. energy: -1.179 local terms energy: -205.428409 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -771.051560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.051560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.451560 (E_RNA) where: Base-Base interactions energy: -448.809 where: short stacking energy: -200.825 Base-Backbone interact. energy: -0.498 local terms energy: -201.145073 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -762.392370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.392370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.992370 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -182.871 Base-Backbone interact. energy: -0.769 local terms energy: -236.853684 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -693.658301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.658301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858301 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -139.872 Base-Backbone interact. energy: 1.149 local terms energy: -195.716815 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: -118.800 (S_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: 133 Temperature: 1.350000 Total energy: -388.839126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.839126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.239126 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -77.794 Base-Backbone interact. energy: 3.176 local terms energy: -155.800228 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -976.378446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.378446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.978446 (E_RNA) where: Base-Base interactions energy: -565.746 where: short stacking energy: -234.881 Base-Backbone interact. energy: -0.725 local terms energy: -287.507411 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -73.094 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -944.477091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.477091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.077091 (E_RNA) where: Base-Base interactions energy: -587.553 where: short stacking energy: -216.288 Base-Backbone interact. energy: 0.726 local terms energy: -235.250588 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -867.198391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.198391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.598391 (E_RNA) where: Base-Base interactions energy: -500.067 where: short stacking energy: -205.180 Base-Backbone interact. energy: -0.154 local terms energy: -246.377522 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: -120.600 (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: 134 Temperature: 1.050000 Total energy: -861.925457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.925457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.325457 (E_RNA) where: Base-Base interactions energy: -490.431 where: short stacking energy: -211.685 Base-Backbone interact. energy: -0.509 local terms energy: -250.385192 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -817.056401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.056401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.656401 (E_RNA) where: Base-Base interactions energy: -478.738 where: short stacking energy: -197.808 Base-Backbone interact. energy: -1.411 local terms energy: -214.507614 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -795.982912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.982912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.582912 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -199.656 Base-Backbone interact. energy: -0.194 local terms energy: -228.111601 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -790.630957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.630957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.030957 (E_RNA) where: Base-Base interactions energy: -466.897 where: short stacking energy: -184.418 Base-Backbone interact. energy: -0.511 local terms energy: -202.622885 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -746.262634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.262634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.462634 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -178.738 Base-Backbone interact. energy: 1.480 local terms energy: -201.489371 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -683.069409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.069409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.469409 (E_RNA) where: Base-Base interactions energy: -360.116 where: short stacking energy: -132.463 Base-Backbone interact. energy: -0.887 local terms energy: -201.466762 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -405.546921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.546921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.146921 (E_RNA) where: Base-Base interactions energy: -182.938 where: short stacking energy: -88.284 Base-Backbone interact. energy: 2.015 local terms energy: -174.223212 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -978.950356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.950356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.350356 (E_RNA) where: Base-Base interactions energy: -590.197 where: short stacking energy: -240.664 Base-Backbone interact. energy: -0.088 local terms energy: -268.065222 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -930.239851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.239851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.839851 (E_RNA) where: Base-Base interactions energy: -572.315 where: short stacking energy: -227.855 Base-Backbone interact. energy: -1.159 local terms energy: -234.365255 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -895.472603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.472603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.872603 (E_RNA) where: Base-Base interactions energy: -515.908 where: short stacking energy: -224.596 Base-Backbone interact. energy: 2.759 local terms energy: -261.724288 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: -120.600 (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: 135 Temperature: 1.050000 Total energy: -849.475663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.475663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.275663 (E_RNA) where: Base-Base interactions energy: -484.525 where: short stacking energy: -202.722 Base-Backbone interact. energy: -0.622 local terms energy: -249.128498 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -800.674542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.674542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.474542 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -185.669 Base-Backbone interact. energy: 0.287 local terms energy: -243.611175 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -808.721624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.721624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.121624 (E_RNA) where: Base-Base interactions energy: -485.339 where: short stacking energy: -193.738 Base-Backbone interact. energy: -0.157 local terms energy: -202.626229 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -791.143372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.143372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.743372 (E_RNA) where: Base-Base interactions energy: -458.258 where: short stacking energy: -183.098 Base-Backbone interact. energy: -0.281 local terms energy: -210.204273 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -758.067015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.067015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.667015 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -171.575 Base-Backbone interact. energy: 0.245 local terms energy: -199.102072 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -708.373726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.373726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.773726 (E_RNA) where: Base-Base interactions energy: -378.655 where: short stacking energy: -148.600 Base-Backbone interact. energy: -1.559 local terms energy: -207.559502 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -368.503003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.503003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.903003 (E_RNA) where: Base-Base interactions energy: -172.651 where: short stacking energy: -81.266 Base-Backbone interact. energy: 1.725 local terms energy: -148.977189 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: 2.789 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -952.526355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.526355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.926355 (E_RNA) where: Base-Base interactions energy: -575.930 where: short stacking energy: -227.583 Base-Backbone interact. energy: -0.290 local terms energy: -255.705683 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -947.937572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.937572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.337572 (E_RNA) where: Base-Base interactions energy: -563.314 where: short stacking energy: -213.651 Base-Backbone interact. energy: 0.197 local terms energy: -264.220837 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -883.817173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.817173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.017173 (E_RNA) where: Base-Base interactions energy: -511.424 where: short stacking energy: -223.248 Base-Backbone interact. energy: -0.238 local terms energy: -253.355056 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -854.287070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.287070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.287070 (E_RNA) where: Base-Base interactions energy: -492.664 where: short stacking energy: -214.174 Base-Backbone interact. energy: 2.795 local terms energy: -247.418328 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -823.871826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.871826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.871826 (E_RNA) where: Base-Base interactions energy: -469.498 where: short stacking energy: -206.543 Base-Backbone interact. energy: -1.031 local terms energy: -236.342881 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: -117.000 (S_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: 136 Temperature: 1.150000 Total energy: -770.990815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.990815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.790815 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -168.205 Base-Backbone interact. energy: 0.199 local terms energy: -214.096776 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -778.953766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.953766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.353766 (E_RNA) where: Base-Base interactions energy: -449.009 where: short stacking energy: -182.690 Base-Backbone interact. energy: -1.821 local terms energy: -207.524558 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: -120.600 (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: 136 Temperature: 1.250000 Total energy: -736.310662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.310662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.110662 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.584 local terms energy: -188.928419 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -667.559901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.559901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959901 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -135.328 Base-Backbone interact. energy: 1.887 local terms energy: -176.247635 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -385.323180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.323180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.923180 (E_RNA) where: Base-Base interactions energy: -186.785 where: short stacking energy: -83.088 Base-Backbone interact. energy: 0.379 local terms energy: -148.516613 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -972.343682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.343682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.743682 (E_RNA) where: Base-Base interactions energy: -582.944 where: short stacking energy: -220.864 Base-Backbone interact. energy: -0.830 local terms energy: -267.969398 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -960.010604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.010604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.410604 (E_RNA) where: Base-Base interactions energy: -565.066 where: short stacking energy: -224.665 Base-Backbone interact. energy: -0.594 local terms energy: -273.751181 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -893.430468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.430468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.830468 (E_RNA) where: Base-Base interactions energy: -523.933 where: short stacking energy: -202.600 Base-Backbone interact. energy: -3.019 local terms energy: -245.877589 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -849.501478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.501478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.101478 (E_RNA) where: Base-Base interactions energy: -481.438 where: short stacking energy: -181.892 Base-Backbone interact. energy: -1.729 local terms energy: -243.934335 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -824.608353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.608353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.008353 (E_RNA) where: Base-Base interactions energy: -476.333 where: short stacking energy: -199.484 Base-Backbone interact. energy: -0.978 local terms energy: -226.697286 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -818.463901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.463901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.463901 (E_RNA) where: Base-Base interactions energy: -478.084 where: short stacking energy: -197.162 Base-Backbone interact. energy: -0.013 local terms energy: -223.366378 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -56.550 Dist. restrs. and SS energy: -117.000 (S_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: 137 Temperature: 1.200000 Total energy: -758.696180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.696180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.296180 (E_RNA) where: Base-Base interactions energy: -412.068 where: short stacking energy: -162.155 Base-Backbone interact. energy: -1.702 local terms energy: -222.527007 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -709.011540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.011540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211540 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.421 local terms energy: -188.097968 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -682.299085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.299085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.699085 (E_RNA) where: Base-Base interactions energy: -369.758 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.174 local terms energy: -191.767154 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -393.848666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.848666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.048666 (E_RNA) where: Base-Base interactions energy: -195.463 where: short stacking energy: -94.634 Base-Backbone interact. energy: -1.179 local terms energy: -150.406698 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -967.185367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.185367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.585367 (E_RNA) where: Base-Base interactions energy: -573.896 where: short stacking energy: -214.523 Base-Backbone interact. energy: -0.663 local terms energy: -272.026402 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -960.936673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.936673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.536673 (E_RNA) where: Base-Base interactions energy: -586.379 where: short stacking energy: -235.444 Base-Backbone interact. energy: -0.756 local terms energy: -251.401578 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -64.302 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -903.339392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.339392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.139392 (E_RNA) where: Base-Base interactions energy: -524.714 where: short stacking energy: -215.942 Base-Backbone interact. energy: -1.098 local terms energy: -262.326957 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -832.302459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.302459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.702459 (E_RNA) where: Base-Base interactions energy: -483.182 where: short stacking energy: -192.404 Base-Backbone interact. energy: -0.775 local terms energy: -227.745236 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -51.904 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -810.686644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.686644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.286644 (E_RNA) where: Base-Base interactions energy: -465.872 where: short stacking energy: -181.604 Base-Backbone interact. energy: 0.091 local terms energy: -231.505353 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -817.578445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.578445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.778445 (E_RNA) where: Base-Base interactions energy: -463.083 where: short stacking energy: -191.222 Base-Backbone interact. energy: -0.731 local terms energy: -234.964520 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: -118.800 (S_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: 138 Temperature: 1.200000 Total energy: -775.954066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.954066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.754066 (E_RNA) where: Base-Base interactions energy: -452.076 where: short stacking energy: -181.789 Base-Backbone interact. energy: -0.341 local terms energy: -208.336905 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -707.973132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.973132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373132 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.378 local terms energy: -204.720060 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -677.855548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.855548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255548 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -145.930 Base-Backbone interact. energy: 0.590 local terms energy: -184.676358 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -384.261902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.261902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.861902 (E_RNA) where: Base-Base interactions energy: -187.492 where: short stacking energy: -85.782 Base-Backbone interact. energy: 3.148 local terms energy: -149.517574 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -982.093828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.093828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.693828 (E_RNA) where: Base-Base interactions energy: -603.766 where: short stacking energy: -229.540 Base-Backbone interact. energy: 0.016 local terms energy: -255.943807 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -950.702753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.702753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.102753 (E_RNA) where: Base-Base interactions energy: -590.403 where: short stacking energy: -229.985 Base-Backbone interact. energy: -0.204 local terms energy: -239.496173 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -883.614369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.614369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.014369 (E_RNA) where: Base-Base interactions energy: -516.849 where: short stacking energy: -209.160 Base-Backbone interact. energy: -0.706 local terms energy: -245.459290 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -850.252505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.252505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.452505 (E_RNA) where: Base-Base interactions energy: -497.655 where: short stacking energy: -190.290 Base-Backbone interact. energy: 1.563 local terms energy: -235.360523 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -844.232463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.232463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.632463 (E_RNA) where: Base-Base interactions energy: -485.748 where: short stacking energy: -203.919 Base-Backbone interact. energy: -1.338 local terms energy: -236.546064 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -813.649267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.649267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.049267 (E_RNA) where: Base-Base interactions energy: -460.663 where: short stacking energy: -196.347 Base-Backbone interact. energy: -0.135 local terms energy: -232.250617 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -759.972476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.972476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.372476 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -180.322 Base-Backbone interact. energy: -1.452 local terms energy: -211.312538 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: -120.600 (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: 139 Temperature: 1.250000 Total energy: -670.975369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.975369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375369 (E_RNA) where: Base-Base interactions energy: -353.609 where: short stacking energy: -144.944 Base-Backbone interact. energy: 1.586 local terms energy: -198.352347 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -696.080922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.080922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480922 (E_RNA) where: Base-Base interactions energy: -371.329 where: short stacking energy: -150.832 Base-Backbone interact. energy: -1.078 local terms energy: -203.074259 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -396.453088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.453088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.053088 (E_RNA) where: Base-Base interactions energy: -185.029 where: short stacking energy: -85.925 Base-Backbone interact. energy: 0.407 local terms energy: -161.430734 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -975.049240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.049240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.449240 (E_RNA) where: Base-Base interactions energy: -584.487 where: short stacking energy: -219.076 Base-Backbone interact. energy: -0.220 local terms energy: -269.742529 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -960.759110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.759110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.159110 (E_RNA) where: Base-Base interactions energy: -586.524 where: short stacking energy: -219.285 Base-Backbone interact. energy: -0.315 local terms energy: -253.319642 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -915.248082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.248082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.848082 (E_RNA) where: Base-Base interactions energy: -538.171 where: short stacking energy: -223.832 Base-Backbone interact. energy: -0.415 local terms energy: -254.262601 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -66.343 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -842.164354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.164354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.364354 (E_RNA) where: Base-Base interactions energy: -500.733 where: short stacking energy: -214.904 Base-Backbone interact. energy: 1.023 local terms energy: -223.653866 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -843.228883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.228883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.428883 (E_RNA) where: Base-Base interactions energy: -498.777 where: short stacking energy: -195.809 Base-Backbone interact. energy: -0.584 local terms energy: -225.067279 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -796.561117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.561117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.761117 (E_RNA) where: Base-Base interactions energy: -463.462 where: short stacking energy: -178.660 Base-Backbone interact. energy: 0.197 local terms energy: -214.496117 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -769.472715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.472715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.072715 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -177.644 Base-Backbone interact. energy: 0.802 local terms energy: -223.359903 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -691.791157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.791157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.991157 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -145.480 Base-Backbone interact. energy: -0.207 local terms energy: -191.942472 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -666.397457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.397457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997457 (E_RNA) where: Base-Base interactions energy: -350.639 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.414 local terms energy: -201.943664 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -365.750593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.750593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.750593 (E_RNA) where: Base-Base interactions energy: -159.111 where: short stacking energy: -63.845 Base-Backbone interact. energy: 1.895 local terms energy: -163.534794 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: 6.684 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1000.386965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.386965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.586965 (E_RNA) where: Base-Base interactions energy: -617.845 where: short stacking energy: -237.652 Base-Backbone interact. energy: -0.535 local terms energy: -263.206450 where: bonds (distance) C4'-P energy: -54.387 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -963.246853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.246853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.846853 (E_RNA) where: Base-Base interactions energy: -588.303 where: short stacking energy: -229.023 Base-Backbone interact. energy: -0.236 local terms energy: -252.308059 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -895.013484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.013484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.413484 (E_RNA) where: Base-Base interactions energy: -546.698 where: short stacking energy: -207.711 Base-Backbone interact. energy: -0.440 local terms energy: -227.275636 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -59.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -854.198403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.198403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.598403 (E_RNA) where: Base-Base interactions energy: -507.086 where: short stacking energy: -204.981 Base-Backbone interact. energy: -0.442 local terms energy: -226.070295 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -866.098454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.098454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.498454 (E_RNA) where: Base-Base interactions energy: -493.127 where: short stacking energy: -208.312 Base-Backbone interact. energy: -1.159 local terms energy: -251.212251 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -801.786478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.786478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.186478 (E_RNA) where: Base-Base interactions energy: -462.551 where: short stacking energy: -189.037 Base-Backbone interact. energy: -1.268 local terms energy: -217.366945 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -794.915425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.915425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.115425 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -182.823 Base-Backbone interact. energy: -0.555 local terms energy: -231.421832 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: -118.800 (S_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: -743.579269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.579269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.179269 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -164.820 Base-Backbone interact. energy: 0.829 local terms energy: -206.609346 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -671.282461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.282461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.282461 (E_RNA) where: Base-Base interactions energy: -354.941 where: short stacking energy: -149.953 Base-Backbone interact. energy: -1.054 local terms energy: -198.287849 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: -117.000 (S_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: 141 Temperature: 1.350000 Total energy: -386.089442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.089442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.689442 (E_RNA) where: Base-Base interactions energy: -191.344 where: short stacking energy: -92.888 Base-Backbone interact. energy: 2.609 local terms energy: -146.954993 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -992.815287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.815287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.215287 (E_RNA) where: Base-Base interactions energy: -595.389 where: short stacking energy: -236.605 Base-Backbone interact. energy: -0.151 local terms energy: -276.676102 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -965.187138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.187138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.787138 (E_RNA) where: Base-Base interactions energy: -590.669 where: short stacking energy: -224.010 Base-Backbone interact. energy: -2.332 local terms energy: -249.785798 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -67.679 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -918.700757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.700757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.300757 (E_RNA) where: Base-Base interactions energy: -550.155 where: short stacking energy: -217.923 Base-Backbone interact. energy: 1.511 local terms energy: -247.655843 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -865.037842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.037842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.437842 (E_RNA) where: Base-Base interactions energy: -492.790 where: short stacking energy: -206.590 Base-Backbone interact. energy: -0.639 local terms energy: -251.008790 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -850.162729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.162729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.562729 (E_RNA) where: Base-Base interactions energy: -489.609 where: short stacking energy: -207.013 Base-Backbone interact. energy: -0.418 local terms energy: -239.535976 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -841.968383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.968383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.368383 (E_RNA) where: Base-Base interactions energy: -493.252 where: short stacking energy: -207.371 Base-Backbone interact. energy: -0.555 local terms energy: -227.561736 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -808.278433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.278433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.878433 (E_RNA) where: Base-Base interactions energy: -457.616 where: short stacking energy: -182.995 Base-Backbone interact. energy: -0.151 local terms energy: -228.111570 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -728.194794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.194794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.194794 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -179.584 Base-Backbone interact. energy: 5.016 local terms energy: -208.651703 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -686.805897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.805897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.005897 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -136.823 Base-Backbone interact. energy: 0.699 local terms energy: -200.712434 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: -118.800 (S_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: 142 Temperature: 1.350000 Total energy: -365.768250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.768250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.368250 (E_RNA) where: Base-Base interactions energy: -169.400 where: short stacking energy: -67.001 Base-Backbone interact. energy: 3.681 local terms energy: -149.649613 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -986.414228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.414228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.014228 (E_RNA) where: Base-Base interactions energy: -604.977 where: short stacking energy: -246.865 Base-Backbone interact. energy: -0.653 local terms energy: -258.384107 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -976.893196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.893196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.493196 (E_RNA) where: Base-Base interactions energy: -604.552 where: short stacking energy: -232.649 Base-Backbone interact. energy: 1.744 local terms energy: -251.685516 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -894.935283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.935283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.535283 (E_RNA) where: Base-Base interactions energy: -525.039 where: short stacking energy: -219.554 Base-Backbone interact. energy: -0.033 local terms energy: -247.463799 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -67.558 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -837.092339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.092339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.492339 (E_RNA) where: Base-Base interactions energy: -486.108 where: short stacking energy: -194.710 Base-Backbone interact. energy: 1.035 local terms energy: -231.419385 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -56.900 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -851.502557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.502557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.102557 (E_RNA) where: Base-Base interactions energy: -502.076 where: short stacking energy: -217.987 Base-Backbone interact. energy: -0.214 local terms energy: -226.811794 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -819.691174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.691174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.291174 (E_RNA) where: Base-Base interactions energy: -473.941 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.719 local terms energy: -222.630990 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -789.044310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.044310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.644310 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.802 local terms energy: -227.525857 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -761.166564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.166564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.566564 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.776 local terms energy: -217.306625 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -666.896586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.896586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.296586 (E_RNA) where: Base-Base interactions energy: -363.440 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.239 local terms energy: -182.617363 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -378.351551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.351551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.951551 (E_RNA) where: Base-Base interactions energy: -182.065 where: short stacking energy: -100.744 Base-Backbone interact. energy: 3.131 local terms energy: -149.017490 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -993.537645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.537645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.937645 (E_RNA) where: Base-Base interactions energy: -606.663 where: short stacking energy: -227.792 Base-Backbone interact. energy: -0.276 local terms energy: -265.999476 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -60.759 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -70.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -948.510011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.510011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.910011 (E_RNA) where: Base-Base interactions energy: -589.052 where: short stacking energy: -236.402 Base-Backbone interact. energy: -0.671 local terms energy: -238.187214 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -60.245 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -842.938470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.938470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.138470 (E_RNA) where: Base-Base interactions energy: -473.480 where: short stacking energy: -197.652 Base-Backbone interact. energy: 2.783 local terms energy: -253.441140 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: -118.800 (S_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: 144 Temperature: 1.050000 Total energy: -839.255591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.255591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.655591 (E_RNA) where: Base-Base interactions energy: -463.060 where: short stacking energy: -200.463 Base-Backbone interact. energy: -0.805 local terms energy: -254.790508 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -824.646216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.646216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.246216 (E_RNA) where: Base-Base interactions energy: -468.365 where: short stacking energy: -189.063 Base-Backbone interact. energy: -0.530 local terms energy: -233.351722 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -809.495262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.495262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.095262 (E_RNA) where: Base-Base interactions energy: -453.735 where: short stacking energy: -183.573 Base-Backbone interact. energy: 0.161 local terms energy: -233.520695 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -779.805994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.805994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.405994 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -187.742 Base-Backbone interact. energy: -0.126 local terms energy: -223.035973 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -739.907347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.907347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.107347 (E_RNA) where: Base-Base interactions energy: -403.675 where: short stacking energy: -174.227 Base-Backbone interact. energy: -2.308 local terms energy: -215.124197 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -732.640568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.640568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.040568 (E_RNA) where: Base-Base interactions energy: -424.531 where: short stacking energy: -175.795 Base-Backbone interact. energy: -0.935 local terms energy: -186.574434 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -384.452722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.452722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.652722 (E_RNA) where: Base-Base interactions energy: -159.095 where: short stacking energy: -77.755 Base-Backbone interact. energy: -1.722 local terms energy: -176.835026 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -978.857925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.857925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.457925 (E_RNA) where: Base-Base interactions energy: -589.827 where: short stacking energy: -224.433 Base-Backbone interact. energy: 2.072 local terms energy: -268.702590 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -943.746224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.746224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.346224 (E_RNA) where: Base-Base interactions energy: -566.530 where: short stacking energy: -221.953 Base-Backbone interact. energy: 1.270 local terms energy: -256.086777 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -861.831823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.831823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.431823 (E_RNA) where: Base-Base interactions energy: -520.410 where: short stacking energy: -211.669 Base-Backbone interact. energy: 0.588 local terms energy: -228.609295 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -853.999568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.999568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.399568 (E_RNA) where: Base-Base interactions energy: -498.972 where: short stacking energy: -199.285 Base-Backbone interact. energy: -0.371 local terms energy: -234.056455 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -824.951783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.951783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.151783 (E_RNA) where: Base-Base interactions energy: -455.940 where: short stacking energy: -189.682 Base-Backbone interact. energy: -1.052 local terms energy: -249.159520 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: -118.800 (S_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: 145 Temperature: 1.150000 Total energy: -809.017845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.017845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.617845 (E_RNA) where: Base-Base interactions energy: -455.076 where: short stacking energy: -195.822 Base-Backbone interact. energy: 0.657 local terms energy: -241.198951 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -769.035648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.035648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.435648 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -181.940 Base-Backbone interact. energy: 0.035 local terms energy: -208.176140 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: -120.600 (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: 145 Temperature: 1.250000 Total energy: -722.586270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.586270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186270 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -159.184 Base-Backbone interact. energy: -1.844 local terms energy: -200.010460 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -696.573751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.573751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.973751 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -160.550 Base-Backbone interact. energy: 0.261 local terms energy: -180.237473 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -384.315852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.315852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.915852 (E_RNA) where: Base-Base interactions energy: -186.319 where: short stacking energy: -93.471 Base-Backbone interact. energy: 0.209 local terms energy: -147.805848 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -987.026617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.426617 (E_RNA) where: Base-Base interactions energy: -611.703 where: short stacking energy: -231.138 Base-Backbone interact. energy: -0.570 local terms energy: -254.154088 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -956.280696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.280696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.280696 (E_RNA) where: Base-Base interactions energy: -556.173 where: short stacking energy: -235.451 Base-Backbone interact. energy: -0.660 local terms energy: -282.448066 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -75.244 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -878.291392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.291392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.891392 (E_RNA) where: Base-Base interactions energy: -514.532 where: short stacking energy: -214.241 Base-Backbone interact. energy: -0.636 local terms energy: -240.723604 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -64.778 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -832.857275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.857275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.257275 (E_RNA) where: Base-Base interactions energy: -470.690 where: short stacking energy: -199.811 Base-Backbone interact. energy: 0.879 local terms energy: -242.446131 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -831.547471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.547471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.747471 (E_RNA) where: Base-Base interactions energy: -487.630 where: short stacking energy: -196.735 Base-Backbone interact. energy: 2.637 local terms energy: -227.754592 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: -118.800 (S_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: 146 Temperature: 1.150000 Total energy: -777.442417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.442417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.842417 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -175.818 Base-Backbone interact. energy: -1.471 local terms energy: -208.017622 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -763.399927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.399927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.399927 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.326 local terms energy: -206.872260 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: -117.000 (S_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: 146 Temperature: 1.250000 Total energy: -688.486362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.486362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086362 (E_RNA) where: Base-Base interactions energy: -367.976 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.558 local terms energy: -197.552281 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -676.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.801302 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.588 local terms energy: -190.961980 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: -117.000 (S_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: 146 Temperature: 1.350000 Total energy: -392.149542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.149542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.549542 (E_RNA) where: Base-Base interactions energy: -184.400 where: short stacking energy: -76.785 Base-Backbone interact. energy: 3.761 local terms energy: -162.910381 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -980.089241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.089241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.689241 (E_RNA) where: Base-Base interactions energy: -595.248 where: short stacking energy: -229.402 Base-Backbone interact. energy: -0.395 local terms energy: -262.046851 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -957.447528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.447528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.847528 (E_RNA) where: Base-Base interactions energy: -580.361 where: short stacking energy: -232.889 Base-Backbone interact. energy: 2.297 local terms energy: -258.783086 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -73.539 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -861.345544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.345544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.545544 (E_RNA) where: Base-Base interactions energy: -506.891 where: short stacking energy: -206.079 Base-Backbone interact. energy: -0.759 local terms energy: -234.895397 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -860.265330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.265330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.265330 (E_RNA) where: Base-Base interactions energy: -497.465 where: short stacking energy: -212.411 Base-Backbone interact. energy: -0.490 local terms energy: -245.309780 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: -117.000 (S_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: 147 Temperature: 1.100000 Total energy: -823.405265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.405265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.005265 (E_RNA) where: Base-Base interactions energy: -485.265 where: short stacking energy: -176.013 Base-Backbone interact. energy: -1.989 local terms energy: -213.750745 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -781.202181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.202181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.202181 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -182.501 Base-Backbone interact. energy: -0.481 local terms energy: -224.188631 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: -117.000 (S_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: 147 Temperature: 1.200000 Total energy: -743.807055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.807055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.007055 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -168.478 Base-Backbone interact. energy: 0.579 local terms energy: -215.031239 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: -118.800 (S_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: 147 Temperature: 1.250000 Total energy: -699.834258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.834258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434258 (E_RNA) where: Base-Base interactions energy: -357.289 where: short stacking energy: -142.828 Base-Backbone interact. energy: 1.933 local terms energy: -222.078220 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -677.097664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.097664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497664 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.685 local terms energy: -192.358336 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -398.295431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.295431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.895431 (E_RNA) where: Base-Base interactions energy: -182.294 where: short stacking energy: -96.429 Base-Backbone interact. energy: 0.260 local terms energy: -165.861130 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -990.514032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.514032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.714032 (E_RNA) where: Base-Base interactions energy: -604.124 where: short stacking energy: -230.822 Base-Backbone interact. energy: 3.043 local terms energy: -270.632913 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -71.341 Dist. restrs. and SS energy: -118.800 (S_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: 148 Temperature: 0.950000 Total energy: -954.513543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.513543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.513543 (E_RNA) where: Base-Base interactions energy: -564.625 where: short stacking energy: -239.621 Base-Backbone interact. energy: 2.092 local terms energy: -274.980068 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -73.054 Dist. restrs. and SS energy: -117.000 (S_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: 148 Temperature: 1.000000 Total energy: -871.923128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.923128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.323128 (E_RNA) where: Base-Base interactions energy: -494.213 where: short stacking energy: -202.357 Base-Backbone interact. energy: 3.731 local terms energy: -260.840865 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -833.230312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.230312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.430312 (E_RNA) where: Base-Base interactions energy: -480.948 where: short stacking energy: -197.896 Base-Backbone interact. energy: 0.883 local terms energy: -234.364958 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: -118.800 (S_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: 148 Temperature: 1.100000 Total energy: -815.671377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.671377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.871377 (E_RNA) where: Base-Base interactions energy: -473.921 where: short stacking energy: -186.816 Base-Backbone interact. energy: 0.159 local terms energy: -223.109485 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: -118.800 (S_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: 148 Temperature: 1.150000 Total energy: -799.618004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.618004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.618004 (E_RNA) where: Base-Base interactions energy: -460.892 where: short stacking energy: -176.795 Base-Backbone interact. energy: -1.149 local terms energy: -220.577072 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: -117.000 (S_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: 148 Temperature: 1.200000 Total energy: -749.495122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.495122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.095122 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -164.420 Base-Backbone interact. energy: 1.263 local terms energy: -199.500901 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -711.413802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.413802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013802 (E_RNA) where: Base-Base interactions energy: -389.992 where: short stacking energy: -155.117 Base-Backbone interact. energy: -2.696 local terms energy: -196.325742 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -681.359254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.359254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.559254 (E_RNA) where: Base-Base interactions energy: -365.659 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.252 local terms energy: -196.647946 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: -118.800 (S_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: 148 Temperature: 1.350000 Total energy: -417.347229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.347229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.347229 (E_RNA) where: Base-Base interactions energy: -216.266 where: short stacking energy: -108.962 Base-Backbone interact. energy: 0.301 local terms energy: -156.382244 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -983.372689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.372689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.972689 (E_RNA) where: Base-Base interactions energy: -596.619 where: short stacking energy: -233.951 Base-Backbone interact. energy: -0.243 local terms energy: -264.110550 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -68.027 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -961.232650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.232650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.432650 (E_RNA) where: Base-Base interactions energy: -570.589 where: short stacking energy: -227.147 Base-Backbone interact. energy: 1.284 local terms energy: -273.127289 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: -118.800 (S_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: 149 Temperature: 1.000000 Total energy: -864.979013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.979013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.179013 (E_RNA) where: Base-Base interactions energy: -505.868 where: short stacking energy: -208.204 Base-Backbone interact. energy: -0.425 local terms energy: -239.886456 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: -118.800 (S_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: 149 Temperature: 1.050000 Total energy: -842.948180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.948180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.348180 (E_RNA) where: Base-Base interactions energy: -477.401 where: short stacking energy: -199.989 Base-Backbone interact. energy: -0.194 local terms energy: -244.753467 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -809.693905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.693905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.693905 (E_RNA) where: Base-Base interactions energy: -466.782 where: short stacking energy: -198.552 Base-Backbone interact. energy: -0.472 local terms energy: -225.440535 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -796.839977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.839977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.039977 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -182.844 Base-Backbone interact. energy: 1.089 local terms energy: -232.982366 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -55.187 Dist. restrs. and SS energy: -118.800 (S_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: 149 Temperature: 1.200000 Total energy: -744.600791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.600791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.000791 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -151.273 Base-Backbone interact. energy: -1.390 local terms energy: -227.355869 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -721.571866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.571866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.771866 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -154.056 Base-Backbone interact. energy: 0.513 local terms energy: -218.489288 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: -118.800 (S_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: 149 Temperature: 1.300000 Total energy: -704.443409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.443409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.443409 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.047 local terms energy: -179.997008 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: -117.000 (S_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: 149 Temperature: 1.350000 Total energy: -394.624733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.624733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.824733 (E_RNA) where: Base-Base interactions energy: -199.214 where: short stacking energy: -93.297 Base-Backbone interact. energy: -1.896 local terms energy: -146.714909 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -970.968566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.968566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.568566 (E_RNA) where: Base-Base interactions energy: -600.325 where: short stacking energy: -218.124 Base-Backbone interact. energy: -0.555 local terms energy: -247.688885 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -956.758446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.758446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.358446 (E_RNA) where: Base-Base interactions energy: -567.882 where: short stacking energy: -219.134 Base-Backbone interact. energy: 0.393 local terms energy: -266.869953 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -888.818241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.818241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.418241 (E_RNA) where: Base-Base interactions energy: -493.764 where: short stacking energy: -215.640 Base-Backbone interact. energy: -0.835 local terms energy: -271.819834 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -854.651194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.651194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.251194 (E_RNA) where: Base-Base interactions energy: -471.353 where: short stacking energy: -197.486 Base-Backbone interact. energy: 1.566 local terms energy: -262.464142 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -810.242148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.242148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.642148 (E_RNA) where: Base-Base interactions energy: -475.760 where: short stacking energy: -214.084 Base-Backbone interact. energy: -1.777 local terms energy: -212.104761 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -794.174034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.174034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.774034 (E_RNA) where: Base-Base interactions energy: -456.910 where: short stacking energy: -188.107 Base-Backbone interact. energy: 0.511 local terms energy: -215.374539 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -778.551022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.551022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.551022 (E_RNA) where: Base-Base interactions energy: -454.365 where: short stacking energy: -186.389 Base-Backbone interact. energy: -0.173 local terms energy: -207.013427 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -691.539776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.539776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939776 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -153.321 Base-Backbone interact. energy: 7.014 local terms energy: -197.778226 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -668.985787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.985787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785787 (E_RNA) where: Base-Base interactions energy: -365.788 where: short stacking energy: -138.561 Base-Backbone interact. energy: -1.092 local terms energy: -186.905137 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: -115.200 (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: 150 Temperature: 1.350000 Total energy: -432.550698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.550698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.750698 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -108.801 Base-Backbone interact. energy: 2.268 local terms energy: -159.527675 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -980.006346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.006346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.606346 (E_RNA) where: Base-Base interactions energy: -602.456 where: short stacking energy: -227.994 Base-Backbone interact. energy: -1.126 local terms energy: -254.023880 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -64.376 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -950.062274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.062274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.062274 (E_RNA) where: Base-Base interactions energy: -577.219 where: short stacking energy: -231.808 Base-Backbone interact. energy: -1.592 local terms energy: -254.251430 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: -117.000 (S_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: 151 Temperature: 1.000000 Total energy: -895.841465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.841465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.241465 (E_RNA) where: Base-Base interactions energy: -524.030 where: short stacking energy: -221.986 Base-Backbone interact. energy: 3.868 local terms energy: -255.078985 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -845.551530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.551530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.151530 (E_RNA) where: Base-Base interactions energy: -472.185 where: short stacking energy: -202.805 Base-Backbone interact. energy: -1.322 local terms energy: -249.644588 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -807.892202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.892202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.092202 (E_RNA) where: Base-Base interactions energy: -466.921 where: short stacking energy: -201.518 Base-Backbone interact. energy: -1.276 local terms energy: -220.895779 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -761.040270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.040270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.040270 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -168.018 Base-Backbone interact. energy: 0.843 local terms energy: -213.639610 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -753.932088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.932088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.932088 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.217 local terms energy: -216.182955 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -687.680505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.680505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280505 (E_RNA) where: Base-Base interactions energy: -361.411 where: short stacking energy: -146.773 Base-Backbone interact. energy: 2.457 local terms energy: -206.326753 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -669.440432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.440432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.840432 (E_RNA) where: Base-Base interactions energy: -357.844 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.791 local terms energy: -190.205174 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -401.821686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.821686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.421686 (E_RNA) where: Base-Base interactions energy: -189.883 where: short stacking energy: -84.170 Base-Backbone interact. energy: -0.655 local terms energy: -160.884557 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -987.619214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.619214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.019214 (E_RNA) where: Base-Base interactions energy: -614.551 where: short stacking energy: -237.367 Base-Backbone interact. energy: -1.454 local terms energy: -251.014137 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -939.643197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.643197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.243197 (E_RNA) where: Base-Base interactions energy: -563.341 where: short stacking energy: -214.787 Base-Backbone interact. energy: -2.117 local terms energy: -251.785140 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -860.799054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.799054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.199054 (E_RNA) where: Base-Base interactions energy: -487.369 where: short stacking energy: -212.011 Base-Backbone interact. energy: -0.219 local terms energy: -252.610716 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -820.820908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.820908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.420908 (E_RNA) where: Base-Base interactions energy: -473.842 where: short stacking energy: -211.087 Base-Backbone interact. energy: -0.128 local terms energy: -224.450563 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -805.655009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.655009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.255009 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -186.892 Base-Backbone interact. energy: -0.226 local terms energy: -241.950644 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -808.985172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.985172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.985172 (E_RNA) where: Base-Base interactions energy: -459.733 where: short stacking energy: -200.023 Base-Backbone interact. energy: -0.107 local terms energy: -232.145038 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -769.410534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.410534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.610534 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.665 local terms energy: -226.163684 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -687.282659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.282659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482659 (E_RNA) where: Base-Base interactions energy: -354.056 where: short stacking energy: -148.466 Base-Backbone interact. energy: 0.502 local terms energy: -214.928027 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -683.909077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.909077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109077 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -152.917 Base-Backbone interact. energy: -1.289 local terms energy: -192.989472 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: -118.800 (S_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: 152 Temperature: 1.350000 Total energy: -411.651492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.651492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.251492 (E_RNA) where: Base-Base interactions energy: -190.517 where: short stacking energy: -93.321 Base-Backbone interact. energy: -2.469 local terms energy: -168.266047 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -55.959 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -983.888093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.888093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.888093 (E_RNA) where: Base-Base interactions energy: -604.234 where: short stacking energy: -236.108 Base-Backbone interact. energy: -0.436 local terms energy: -262.217753 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: -117.000 (S_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: 153 Temperature: 0.950000 Total energy: -963.653773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.853773 (E_RNA) where: Base-Base interactions energy: -582.893 where: short stacking energy: -227.999 Base-Backbone interact. energy: -1.366 local terms energy: -260.594521 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -57.941 flat angles C4'-P-C4' energy: -60.358 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: -118.800 (S_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: 153 Temperature: 1.000000 Total energy: -854.417968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.417968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.817968 (E_RNA) where: Base-Base interactions energy: -474.781 where: short stacking energy: -202.555 Base-Backbone interact. energy: 0.478 local terms energy: -259.515161 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -813.275107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.275107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.075107 (E_RNA) where: Base-Base interactions energy: -471.830 where: short stacking energy: -221.249 Base-Backbone interact. energy: 1.068 local terms energy: -227.313131 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -828.137055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.137055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.537055 (E_RNA) where: Base-Base interactions energy: -485.230 where: short stacking energy: -203.968 Base-Backbone interact. energy: 1.228 local terms energy: -223.534839 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -801.625477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.625477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.025477 (E_RNA) where: Base-Base interactions energy: -462.484 where: short stacking energy: -179.659 Base-Backbone interact. energy: 4.433 local terms energy: -222.974035 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -772.393449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.393449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.793449 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -191.710 Base-Backbone interact. energy: -0.195 local terms energy: -219.759705 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: -120.600 (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: 153 Temperature: 1.250000 Total energy: -699.949140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.949140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749140 (E_RNA) where: Base-Base interactions energy: -370.526 where: short stacking energy: -155.215 Base-Backbone interact. energy: 3.560 local terms energy: -217.783067 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -686.343325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.343325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.343325 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -148.036 Base-Backbone interact. energy: 0.112 local terms energy: -212.628647 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: -117.000 (S_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: 153 Temperature: 1.350000 Total energy: -421.986002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.986002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.386002 (E_RNA) where: Base-Base interactions energy: -220.037 where: short stacking energy: -94.562 Base-Backbone interact. energy: 1.092 local terms energy: -154.440805 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -985.134103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.134103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.734103 (E_RNA) where: Base-Base interactions energy: -601.948 where: short stacking energy: -222.285 Base-Backbone interact. energy: 1.266 local terms energy: -262.052273 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -63.097 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -984.534606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.534606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.134606 (E_RNA) where: Base-Base interactions energy: -614.457 where: short stacking energy: -223.925 Base-Backbone interact. energy: -1.184 local terms energy: -246.493378 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -837.217456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.217456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.817456 (E_RNA) where: Base-Base interactions energy: -489.324 where: short stacking energy: -206.524 Base-Backbone interact. energy: -0.289 local terms energy: -225.204123 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -59.269 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -876.890480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.890480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.290480 (E_RNA) where: Base-Base interactions energy: -495.201 where: short stacking energy: -211.397 Base-Backbone interact. energy: -1.219 local terms energy: -259.870295 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -821.425930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.425930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.825930 (E_RNA) where: Base-Base interactions energy: -470.856 where: short stacking energy: -197.518 Base-Backbone interact. energy: -0.452 local terms energy: -229.518186 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -63.263 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -816.921917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.921917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.921917 (E_RNA) where: Base-Base interactions energy: -453.979 where: short stacking energy: -196.806 Base-Backbone interact. energy: -0.297 local terms energy: -245.646111 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: -117.000 (S_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: 154 Temperature: 1.200000 Total energy: -729.597085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.597085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.197085 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -166.175 Base-Backbone interact. energy: 1.253 local terms energy: -205.810644 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -751.972414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.972414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.172414 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -165.128 Base-Backbone interact. energy: -1.621 local terms energy: -200.324240 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -684.853079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.853079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253079 (E_RNA) where: Base-Base interactions energy: -380.290 where: short stacking energy: -162.144 Base-Backbone interact. energy: -1.968 local terms energy: -181.994934 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -393.014563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.014563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.414563 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.962 local terms energy: -141.519965 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -974.650830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.650830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.850830 (E_RNA) where: Base-Base interactions energy: -599.248 where: short stacking energy: -231.501 Base-Backbone interact. energy: -0.371 local terms energy: -256.231577 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: -118.800 (S_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: 155 Temperature: 0.950000 Total energy: -972.429242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.429242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.829242 (E_RNA) where: Base-Base interactions energy: -605.726 where: short stacking energy: -231.503 Base-Backbone interact. energy: -1.271 local terms energy: -244.831568 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -71.414 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -847.262290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.262290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.462290 (E_RNA) where: Base-Base interactions energy: -478.366 where: short stacking energy: -202.416 Base-Backbone interact. energy: -1.088 local terms energy: -249.008726 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: -118.800 (S_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: 155 Temperature: 1.050000 Total energy: -849.168154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.168154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.368154 (E_RNA) where: Base-Base interactions energy: -486.517 where: short stacking energy: -200.192 Base-Backbone interact. energy: -0.924 local terms energy: -242.926636 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: -118.800 (S_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: 155 Temperature: 1.100000 Total energy: -808.500423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.500423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.500423 (E_RNA) where: Base-Base interactions energy: -455.670 where: short stacking energy: -185.460 Base-Backbone interact. energy: -0.718 local terms energy: -235.112036 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: -117.000 (S_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: 155 Temperature: 1.150000 Total energy: -789.640027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.640027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.040027 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -181.488 Base-Backbone interact. energy: -0.437 local terms energy: -227.430293 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -722.458397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.458397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858397 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -149.762 Base-Backbone interact. energy: 0.821 local terms energy: -196.680617 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -708.806179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.806179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806179 (E_RNA) where: Base-Base interactions energy: -366.041 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.700 local terms energy: -225.065106 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: -117.000 (S_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: -713.771542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.771542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171542 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.403 local terms energy: -185.814405 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -389.198159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.198159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.798159 (E_RNA) where: Base-Base interactions energy: -205.301 where: short stacking energy: -96.815 Base-Backbone interact. energy: -0.303 local terms energy: -133.194194 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -991.443510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.443510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.843510 (E_RNA) where: Base-Base interactions energy: -596.009 where: short stacking energy: -243.382 Base-Backbone interact. energy: -1.643 local terms energy: -273.192115 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -77.436 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -963.949178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.949178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.349178 (E_RNA) where: Base-Base interactions energy: -580.279 where: short stacking energy: -238.055 Base-Backbone interact. energy: -1.091 local terms energy: -261.979308 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -72.832 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -878.428703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.428703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.028703 (E_RNA) where: Base-Base interactions energy: -523.042 where: short stacking energy: -226.535 Base-Backbone interact. energy: 1.705 local terms energy: -234.691872 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -68.584 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -847.585267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.585267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.985267 (E_RNA) where: Base-Base interactions energy: -485.287 where: short stacking energy: -219.262 Base-Backbone interact. energy: -0.202 local terms energy: -241.495748 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -826.352580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.352580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.552580 (E_RNA) where: Base-Base interactions energy: -462.265 where: short stacking energy: -205.477 Base-Backbone interact. energy: -0.441 local terms energy: -244.845893 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -818.415408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.415408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.415408 (E_RNA) where: Base-Base interactions energy: -457.644 where: short stacking energy: -199.285 Base-Backbone interact. energy: 0.094 local terms energy: -243.865685 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: -117.000 (S_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: 156 Temperature: 1.200000 Total energy: -731.857881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.857881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.057881 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -167.427 Base-Backbone interact. energy: 1.216 local terms energy: -210.378233 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -743.876978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.876978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.276978 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -181.237 Base-Backbone interact. energy: -1.222 local terms energy: -198.574741 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -750.075221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.075221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.675221 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -161.195 Base-Backbone interact. energy: 0.555 local terms energy: -217.753854 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -396.299086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.299086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.899086 (E_RNA) where: Base-Base interactions energy: -199.927 where: short stacking energy: -78.011 Base-Backbone interact. energy: 7.736 local terms energy: -153.708131 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -987.507903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.507903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.907903 (E_RNA) where: Base-Base interactions energy: -604.432 where: short stacking energy: -241.419 Base-Backbone interact. energy: -0.710 local terms energy: -261.765505 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -67.878 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -961.391900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.391900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.991900 (E_RNA) where: Base-Base interactions energy: -580.824 where: short stacking energy: -221.365 Base-Backbone interact. energy: 0.002 local terms energy: -258.170158 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -846.519943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.519943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.119943 (E_RNA) where: Base-Base interactions energy: -467.335 where: short stacking energy: -197.481 Base-Backbone interact. energy: -0.472 local terms energy: -256.313057 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -55.851 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -53.896 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -846.920632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.920632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.520632 (E_RNA) where: Base-Base interactions energy: -478.559 where: short stacking energy: -194.848 Base-Backbone interact. energy: -0.475 local terms energy: -245.487242 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -822.959378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.959378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.559378 (E_RNA) where: Base-Base interactions energy: -464.636 where: short stacking energy: -183.501 Base-Backbone interact. energy: -0.248 local terms energy: -235.675812 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -800.189160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.189160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.189160 (E_RNA) where: Base-Base interactions energy: -451.952 where: short stacking energy: -184.036 Base-Backbone interact. energy: -0.815 local terms energy: -230.421659 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: -117.000 (S_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: -712.727069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.727069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527069 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -150.637 Base-Backbone interact. energy: 1.441 local terms energy: -224.111320 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -733.485294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.485294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.285294 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -159.282 Base-Backbone interact. energy: -1.995 local terms energy: -212.549512 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: -115.200 (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: 157 Temperature: 1.300000 Total energy: -735.063265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.063265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.463265 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -159.933 Base-Backbone interact. energy: 1.481 local terms energy: -204.520641 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -416.651067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.651067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.651067 (E_RNA) where: Base-Base interactions energy: -199.108 where: short stacking energy: -65.580 Base-Backbone interact. energy: -1.507 local terms energy: -153.035997 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: -63.000 (S_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: -984.906207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.906207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.506207 (E_RNA) where: Base-Base interactions energy: -590.499 where: short stacking energy: -240.769 Base-Backbone interact. energy: -0.278 local terms energy: -271.728886 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -938.034796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.034796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.634796 (E_RNA) where: Base-Base interactions energy: -545.421 where: short stacking energy: -205.519 Base-Backbone interact. energy: -1.103 local terms energy: -269.111554 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -74.070 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -870.486890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.486890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.086890 (E_RNA) where: Base-Base interactions energy: -497.991 where: short stacking energy: -206.959 Base-Backbone interact. energy: -0.313 local terms energy: -249.783393 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -822.262790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.262790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.862790 (E_RNA) where: Base-Base interactions energy: -456.376 where: short stacking energy: -198.096 Base-Backbone interact. energy: -1.393 local terms energy: -242.094039 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -793.920683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.920683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.520683 (E_RNA) where: Base-Base interactions energy: -453.175 where: short stacking energy: -182.160 Base-Backbone interact. energy: -1.486 local terms energy: -216.860095 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -55.365 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -828.885661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.885661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.485661 (E_RNA) where: Base-Base interactions energy: -480.018 where: short stacking energy: -204.662 Base-Backbone interact. energy: -0.376 local terms energy: -226.091072 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -63.370 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -762.137978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.137978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.537978 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -156.766 Base-Backbone interact. energy: 2.295 local terms energy: -223.837597 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: -120.600 (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: 158 Temperature: 1.250000 Total energy: -711.055661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.055661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655661 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -138.210 Base-Backbone interact. energy: 0.698 local terms energy: -207.800012 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -735.758670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.758670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.758670 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -180.047 Base-Backbone interact. energy: -0.449 local terms energy: -192.598866 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: -117.000 (S_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: 158 Temperature: 1.350000 Total energy: -439.409439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.409439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.409439 (E_RNA) where: Base-Base interactions energy: -222.375 where: short stacking energy: -113.614 Base-Backbone interact. energy: 4.068 local terms energy: -158.102641 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -998.261049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.261049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.861049 (E_RNA) where: Base-Base interactions energy: -593.658 where: short stacking energy: -242.245 Base-Backbone interact. energy: -0.043 local terms energy: -282.160548 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -944.573142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.573142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.173142 (E_RNA) where: Base-Base interactions energy: -565.774 where: short stacking energy: -229.517 Base-Backbone interact. energy: 0.037 local terms energy: -256.435541 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -69.994 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -888.254080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.254080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.854080 (E_RNA) where: Base-Base interactions energy: -536.675 where: short stacking energy: -227.783 Base-Backbone interact. energy: -0.565 local terms energy: -228.614555 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -832.855606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.855606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.455606 (E_RNA) where: Base-Base interactions energy: -487.438 where: short stacking energy: -188.514 Base-Backbone interact. energy: -0.661 local terms energy: -222.356067 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -790.506486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.506486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.906486 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -176.963 Base-Backbone interact. energy: -0.207 local terms energy: -242.104468 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -783.722475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.722475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.922475 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.988 local terms energy: -233.036555 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -56.068 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -746.396880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.396880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.796880 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.339 local terms energy: -204.834734 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -120.600 (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: 159 Temperature: 1.250000 Total energy: -703.368176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.368176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968176 (E_RNA) where: Base-Base interactions energy: -373.174 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.165 local terms energy: -207.629429 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -725.541619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.541619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.341619 (E_RNA) where: Base-Base interactions energy: -398.608 where: short stacking energy: -165.495 Base-Backbone interact. energy: 1.171 local terms energy: -212.904827 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: -115.200 (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: 159 Temperature: 1.350000 Total energy: -444.383115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.383115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.183115 (E_RNA) where: Base-Base interactions energy: -238.323 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.818 local terms energy: -135.041624 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -972.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.065627 (E_RNA) where: Base-Base interactions energy: -594.808 where: short stacking energy: -225.192 Base-Backbone interact. energy: -1.272 local terms energy: -257.985331 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: -118.800 (S_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: -967.379220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.379220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.579220 (E_RNA) where: Base-Base interactions energy: -563.453 where: short stacking energy: -224.616 Base-Backbone interact. energy: 0.025 local terms energy: -285.151454 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: -118.800 (S_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: 160 Temperature: 1.000000 Total energy: -887.741650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.741650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.141650 (E_RNA) where: Base-Base interactions energy: -526.429 where: short stacking energy: -223.976 Base-Backbone interact. energy: 0.329 local terms energy: -241.041745 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -837.972838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.972838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.572838 (E_RNA) where: Base-Base interactions energy: -467.256 where: short stacking energy: -210.807 Base-Backbone interact. energy: -0.639 local terms energy: -247.678140 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -809.026340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.026340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.026340 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -179.834 Base-Backbone interact. energy: 0.089 local terms energy: -255.047700 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -58.314 Dist. restrs. and SS energy: -117.000 (S_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: 160 Temperature: 1.150000 Total energy: -791.987936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.987936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.987936 (E_RNA) where: Base-Base interactions energy: -448.177 where: short stacking energy: -182.503 Base-Backbone interact. energy: -0.162 local terms energy: -226.648544 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -766.866502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.866502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.266502 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -186.858 Base-Backbone interact. energy: 1.625 local terms energy: -211.686929 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: -120.600 (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: 160 Temperature: 1.250000 Total energy: -720.354512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.354512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754512 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -147.980 Base-Backbone interact. energy: 0.269 local terms energy: -207.145629 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -712.524277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.524277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924277 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.186 local terms energy: -202.016472 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -477.253386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.253386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.053386 (E_RNA) where: Base-Base interactions energy: -240.183 where: short stacking energy: -104.100 Base-Backbone interact. energy: -1.011 local terms energy: -165.858565 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1009.682715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.682715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.882715 (E_RNA) where: Base-Base interactions energy: -613.721 where: short stacking energy: -246.642 Base-Backbone interact. energy: -1.416 local terms energy: -275.745221 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -72.868 Dist. restrs. and SS energy: -118.800 (S_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: -956.982707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.982707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.382707 (E_RNA) where: Base-Base interactions energy: -579.939 where: short stacking energy: -232.836 Base-Backbone interact. energy: -0.485 local terms energy: -255.958207 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -878.763328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.763328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.363328 (E_RNA) where: Base-Base interactions energy: -509.061 where: short stacking energy: -218.496 Base-Backbone interact. energy: 0.279 local terms energy: -247.581075 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -829.057092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.057092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.457092 (E_RNA) where: Base-Base interactions energy: -478.102 where: short stacking energy: -187.527 Base-Backbone interact. energy: -0.815 local terms energy: -229.539537 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -806.902835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.902835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.102835 (E_RNA) where: Base-Base interactions energy: -459.947 where: short stacking energy: -188.701 Base-Backbone interact. energy: -0.515 local terms energy: -227.641081 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: -118.800 (S_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: 161 Temperature: 1.150000 Total energy: -804.002012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.002012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.202012 (E_RNA) where: Base-Base interactions energy: -445.472 where: short stacking energy: -177.579 Base-Backbone interact. energy: -0.737 local terms energy: -238.993114 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -787.848856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.848856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.248856 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -191.673 Base-Backbone interact. energy: -1.368 local terms energy: -227.088377 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: -120.600 (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: 161 Temperature: 1.250000 Total energy: -696.541325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.541325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541325 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -154.291 Base-Backbone interact. energy: 0.372 local terms energy: -201.964465 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: -117.000 (S_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: -717.387963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.387963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587963 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -148.314 Base-Backbone interact. energy: -0.036 local terms energy: -203.965614 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: -118.800 (S_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: 161 Temperature: 1.350000 Total energy: -545.256748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.256748 (E_RNA) where: Base-Base interactions energy: -272.623 where: short stacking energy: -99.737 Base-Backbone interact. energy: -0.240 local terms energy: -173.393349 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: -99.000 (S_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: -981.988397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.988397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.588397 (E_RNA) where: Base-Base interactions energy: -588.315 where: short stacking energy: -236.165 Base-Backbone interact. energy: -0.607 local terms energy: -270.666067 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -963.802921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.802921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.402921 (E_RNA) where: Base-Base interactions energy: -589.168 where: short stacking energy: -243.614 Base-Backbone interact. energy: -2.267 local terms energy: -249.967780 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -77.764 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -862.371480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.371480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.971480 (E_RNA) where: Base-Base interactions energy: -491.301 where: short stacking energy: -216.380 Base-Backbone interact. energy: -1.472 local terms energy: -247.198126 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -842.689696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.689696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.889696 (E_RNA) where: Base-Base interactions energy: -487.617 where: short stacking energy: -211.351 Base-Backbone interact. energy: -0.342 local terms energy: -235.929964 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: -118.800 (S_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: 162 Temperature: 1.100000 Total energy: -859.598364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.598364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.998364 (E_RNA) where: Base-Base interactions energy: -500.089 where: short stacking energy: -195.700 Base-Backbone interact. energy: -0.280 local terms energy: -238.628947 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -830.425887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.425887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.025887 (E_RNA) where: Base-Base interactions energy: -480.252 where: short stacking energy: -203.798 Base-Backbone interact. energy: -0.357 local terms energy: -227.416245 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -746.835912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.835912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.235912 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -156.663 Base-Backbone interact. energy: 2.001 local terms energy: -217.232842 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: -120.600 (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: 162 Temperature: 1.250000 Total energy: -695.440782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.440782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840782 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -135.631 Base-Backbone interact. energy: -2.341 local terms energy: -201.663262 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -721.701295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.701295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101295 (E_RNA) where: Base-Base interactions energy: -408.981 where: short stacking energy: -167.640 Base-Backbone interact. energy: 2.908 local terms energy: -195.028908 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -553.635759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.635759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.635759 (E_RNA) where: Base-Base interactions energy: -296.777 where: short stacking energy: -107.948 Base-Backbone interact. energy: -1.948 local terms energy: -155.911321 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -993.187708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.187708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.787708 (E_RNA) where: Base-Base interactions energy: -588.336 where: short stacking energy: -236.313 Base-Backbone interact. energy: -0.267 local terms energy: -282.184769 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -73.713 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -973.960547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.960547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.560547 (E_RNA) where: Base-Base interactions energy: -584.122 where: short stacking energy: -253.149 Base-Backbone interact. energy: 0.030 local terms energy: -267.467688 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -79.394 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -866.554440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.554440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.754440 (E_RNA) where: Base-Base interactions energy: -504.276 where: short stacking energy: -207.808 Base-Backbone interact. energy: -1.087 local terms energy: -242.391959 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -68.935 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -818.935235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.935235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.135235 (E_RNA) where: Base-Base interactions energy: -476.854 where: short stacking energy: -193.538 Base-Backbone interact. energy: -0.315 local terms energy: -222.966525 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -823.448181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.448181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.048181 (E_RNA) where: Base-Base interactions energy: -463.625 where: short stacking energy: -185.095 Base-Backbone interact. energy: -0.324 local terms energy: -237.098840 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -787.458326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.458326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.058326 (E_RNA) where: Base-Base interactions energy: -442.836 where: short stacking energy: -177.298 Base-Backbone interact. energy: -0.131 local terms energy: -222.091637 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -756.579834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.579834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.179834 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -180.881 Base-Backbone interact. energy: -0.583 local terms energy: -213.172814 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -724.388643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.388643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988643 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -165.380 Base-Backbone interact. energy: 2.737 local terms energy: -209.190548 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -672.203184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.203184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603184 (E_RNA) where: Base-Base interactions energy: -368.398 where: short stacking energy: -149.336 Base-Backbone interact. energy: -2.177 local terms energy: -181.027959 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -602.797975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.797975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.997975 (E_RNA) where: Base-Base interactions energy: -311.756 where: short stacking energy: -122.134 Base-Backbone interact. energy: 0.284 local terms energy: -190.525863 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -969.186132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.186132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.786132 (E_RNA) where: Base-Base interactions energy: -588.447 where: short stacking energy: -239.172 Base-Backbone interact. energy: -0.316 local terms energy: -258.023780 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -73.927 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -962.421571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.421571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.821571 (E_RNA) where: Base-Base interactions energy: -573.285 where: short stacking energy: -223.278 Base-Backbone interact. energy: -1.004 local terms energy: -267.532640 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -849.557069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.557069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.957069 (E_RNA) where: Base-Base interactions energy: -488.657 where: short stacking energy: -206.138 Base-Backbone interact. energy: -0.268 local terms energy: -240.032726 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -824.979688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.979688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.379688 (E_RNA) where: Base-Base interactions energy: -472.844 where: short stacking energy: -190.542 Base-Backbone interact. energy: -0.651 local terms energy: -230.884672 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -810.239930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.239930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.039930 (E_RNA) where: Base-Base interactions energy: -464.109 where: short stacking energy: -190.868 Base-Backbone interact. energy: 0.371 local terms energy: -231.301370 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -794.169187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.169187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.169187 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -180.145 Base-Backbone interact. energy: -0.626 local terms energy: -234.599898 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: -117.000 (S_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: 164 Temperature: 1.200000 Total energy: -763.813441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.813441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.013441 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -167.559 Base-Backbone interact. energy: -1.649 local terms energy: -202.888950 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -698.382120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.382120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782120 (E_RNA) where: Base-Base interactions energy: -361.748 where: short stacking energy: -148.449 Base-Backbone interact. energy: 1.476 local terms energy: -217.509927 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -672.825695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.825695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.025695 (E_RNA) where: Base-Base interactions energy: -358.592 where: short stacking energy: -141.007 Base-Backbone interact. energy: 0.613 local terms energy: -196.047263 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: -118.800 (S_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: 164 Temperature: 1.350000 Total energy: -598.925769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.925769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.525769 (E_RNA) where: Base-Base interactions energy: -319.173 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.721 local terms energy: -165.631485 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -984.158580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.158580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.758580 (E_RNA) where: Base-Base interactions energy: -588.465 where: short stacking energy: -253.415 Base-Backbone interact. energy: -0.315 local terms energy: -272.978486 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -75.461 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -971.071068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.071068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.471068 (E_RNA) where: Base-Base interactions energy: -578.570 where: short stacking energy: -236.740 Base-Backbone interact. energy: 1.089 local terms energy: -272.990372 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -73.428 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -857.887782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.887782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.287782 (E_RNA) where: Base-Base interactions energy: -496.839 where: short stacking energy: -204.175 Base-Backbone interact. energy: -1.164 local terms energy: -239.285231 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: -120.600 (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: 165 Temperature: 1.050000 Total energy: -839.409532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.409532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.609532 (E_RNA) where: Base-Base interactions energy: -494.474 where: short stacking energy: -201.153 Base-Backbone interact. energy: -0.440 local terms energy: -234.695899 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: -109.800 (S_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: 165 Temperature: 1.100000 Total energy: -806.676832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.676832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.076832 (E_RNA) where: Base-Base interactions energy: -461.099 where: short stacking energy: -183.277 Base-Backbone interact. energy: -0.772 local terms energy: -224.206014 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -790.173337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.173337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.173337 (E_RNA) where: Base-Base interactions energy: -469.224 where: short stacking energy: -188.592 Base-Backbone interact. energy: -0.629 local terms energy: -203.320933 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: -117.000 (S_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: 165 Temperature: 1.200000 Total energy: -750.285255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.285255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.085255 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.666 local terms energy: -214.413779 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -693.706232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.706232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306232 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.675 local terms energy: -193.101175 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -657.433603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.433603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.233603 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -158.708 Base-Backbone interact. energy: -1.904 local terms energy: -174.730959 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: -115.200 (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: 165 Temperature: 1.350000 Total energy: -596.955873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.955873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.355873 (E_RNA) where: Base-Base interactions energy: -307.672 where: short stacking energy: -115.704 Base-Backbone interact. energy: -2.525 local terms energy: -175.158594 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -985.604231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.604231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.004231 (E_RNA) where: Base-Base interactions energy: -603.401 where: short stacking energy: -227.982 Base-Backbone interact. energy: -0.937 local terms energy: -260.665630 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -951.437162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.437162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.837162 (E_RNA) where: Base-Base interactions energy: -559.966 where: short stacking energy: -222.081 Base-Backbone interact. energy: -0.822 local terms energy: -270.049458 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -876.526548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.526548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.126548 (E_RNA) where: Base-Base interactions energy: -493.981 where: short stacking energy: -203.249 Base-Backbone interact. energy: -1.616 local terms energy: -258.529542 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -833.634108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.634108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.234108 (E_RNA) where: Base-Base interactions energy: -462.611 where: short stacking energy: -205.196 Base-Backbone interact. energy: -1.500 local terms energy: -256.123334 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -66.652 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -812.117215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.117215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.317215 (E_RNA) where: Base-Base interactions energy: -468.633 where: short stacking energy: -193.983 Base-Backbone interact. energy: -2.498 local terms energy: -222.186819 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -802.008154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.008154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.208154 (E_RNA) where: Base-Base interactions energy: -450.755 where: short stacking energy: -187.517 Base-Backbone interact. energy: -0.621 local terms energy: -231.831676 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: -118.800 (S_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: 166 Temperature: 1.200000 Total energy: -753.583243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.583243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.383243 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -161.654 Base-Backbone interact. energy: 0.388 local terms energy: -198.260987 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -683.283484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.283484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883484 (E_RNA) where: Base-Base interactions energy: -375.132 where: short stacking energy: -144.786 Base-Backbone interact. energy: 2.840 local terms energy: -188.591507 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -660.238935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.238935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.238935 (E_RNA) where: Base-Base interactions energy: -357.272 where: short stacking energy: -145.855 Base-Backbone interact. energy: 0.108 local terms energy: -186.074707 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: -117.000 (S_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: 166 Temperature: 1.350000 Total energy: -641.970652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.970652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.970652 (E_RNA) where: Base-Base interactions energy: -330.826 where: short stacking energy: -124.785 Base-Backbone interact. energy: -1.847 local terms energy: -192.297623 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: -117.000 (S_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: 167 Temperature: 0.900000 Total energy: -986.936699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.936699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.536699 (E_RNA) where: Base-Base interactions energy: -594.513 where: short stacking energy: -245.586 Base-Backbone interact. energy: -0.743 local terms energy: -269.280223 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -891.639708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.639708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.039708 (E_RNA) where: Base-Base interactions energy: -520.176 where: short stacking energy: -228.342 Base-Backbone interact. energy: -1.752 local terms energy: -249.112626 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -924.072810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.072810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.672810 (E_RNA) where: Base-Base interactions energy: -549.173 where: short stacking energy: -217.732 Base-Backbone interact. energy: -0.287 local terms energy: -252.212943 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -795.105927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.105927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.705927 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -194.653 Base-Backbone interact. energy: -1.343 local terms energy: -239.480763 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -828.079108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.079108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.679108 (E_RNA) where: Base-Base interactions energy: -472.361 where: short stacking energy: -206.207 Base-Backbone interact. energy: -0.588 local terms energy: -232.730009 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -807.644829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.644829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.044829 (E_RNA) where: Base-Base interactions energy: -477.204 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.281 local terms energy: -209.560315 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -760.336496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.336496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.136496 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -177.277 Base-Backbone interact. energy: -0.129 local terms energy: -212.536300 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -717.410117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.410117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810117 (E_RNA) where: Base-Base interactions energy: -388.272 where: short stacking energy: -175.837 Base-Backbone interact. energy: 4.257 local terms energy: -212.795441 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -688.214235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.214235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.614235 (E_RNA) where: Base-Base interactions energy: -359.989 where: short stacking energy: -128.961 Base-Backbone interact. energy: -1.210 local terms energy: -206.414726 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -628.090074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.090074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.290074 (E_RNA) where: Base-Base interactions energy: -339.755 where: short stacking energy: -142.311 Base-Backbone interact. energy: -1.495 local terms energy: -168.039893 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -27.916 Dist. restrs. and SS energy: -118.800 (S_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: 168 Temperature: 0.900000 Total energy: -996.154407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.154407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.354407 (E_RNA) where: Base-Base interactions energy: -585.651 where: short stacking energy: -245.655 Base-Backbone interact. energy: 0.701 local terms energy: -292.404056 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -81.855 Dist. restrs. and SS energy: -118.800 (S_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: 168 Temperature: 0.950000 Total energy: -905.869261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.869261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.869261 (E_RNA) where: Base-Base interactions energy: -537.919 where: short stacking energy: -203.623 Base-Backbone interact. energy: -0.816 local terms energy: -250.133775 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -850.822254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.822254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.422254 (E_RNA) where: Base-Base interactions energy: -470.301 where: short stacking energy: -197.244 Base-Backbone interact. energy: -0.722 local terms energy: -257.398272 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -885.232348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.232348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.432348 (E_RNA) where: Base-Base interactions energy: -527.000 where: short stacking energy: -221.130 Base-Backbone interact. energy: -0.146 local terms energy: -239.286788 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: -118.800 (S_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: -839.678654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.678654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.278654 (E_RNA) where: Base-Base interactions energy: -491.374 where: short stacking energy: -199.389 Base-Backbone interact. energy: -0.431 local terms energy: -225.473788 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -778.741353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.741353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.341353 (E_RNA) where: Base-Base interactions energy: -445.809 where: short stacking energy: -179.128 Base-Backbone interact. energy: -1.317 local terms energy: -209.215094 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -764.682600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.682600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.282600 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.990 local terms energy: -224.565464 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -676.629593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.629593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629593 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -162.329 Base-Backbone interact. energy: 1.883 local terms energy: -192.348489 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -674.849548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.849548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.449548 (E_RNA) where: Base-Base interactions energy: -339.948 where: short stacking energy: -121.637 Base-Backbone interact. energy: 0.222 local terms energy: -212.723569 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -628.972617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.972617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.172617 (E_RNA) where: Base-Base interactions energy: -329.719 where: short stacking energy: -129.160 Base-Backbone interact. energy: 0.610 local terms energy: -181.063092 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: -118.800 (S_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: 169 Temperature: 0.900000 Total energy: -994.125832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.125832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.125832 (E_RNA) where: Base-Base interactions energy: -605.863 where: short stacking energy: -261.545 Base-Backbone interact. energy: -0.308 local terms energy: -270.954317 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -886.548973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.548973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.948973 (E_RNA) where: Base-Base interactions energy: -529.172 where: short stacking energy: -216.930 Base-Backbone interact. energy: 1.602 local terms energy: -238.378940 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -55.892 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -868.496577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.496577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.096577 (E_RNA) where: Base-Base interactions energy: -509.348 where: short stacking energy: -215.441 Base-Backbone interact. energy: -0.276 local terms energy: -236.472604 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -884.889418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.889418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.289418 (E_RNA) where: Base-Base interactions energy: -521.944 where: short stacking energy: -218.027 Base-Backbone interact. energy: -0.044 local terms energy: -242.301427 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -809.509867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.509867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.909867 (E_RNA) where: Base-Base interactions energy: -462.762 where: short stacking energy: -191.805 Base-Backbone interact. energy: 2.455 local terms energy: -228.603173 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -808.072924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.072924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.672924 (E_RNA) where: Base-Base interactions energy: -446.210 where: short stacking energy: -180.305 Base-Backbone interact. energy: -0.156 local terms energy: -239.306964 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -737.561931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.561931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.961931 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.967 local terms energy: -206.876008 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -690.360075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.360075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960075 (E_RNA) where: Base-Base interactions energy: -355.014 where: short stacking energy: -141.702 Base-Backbone interact. energy: -0.500 local terms energy: -212.446767 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -685.191081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.191081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.191081 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -147.815 Base-Backbone interact. energy: -2.024 local terms energy: -190.165786 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: -117.000 (S_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: 169 Temperature: 1.350000 Total energy: -635.981181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.981181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.181181 (E_RNA) where: Base-Base interactions energy: -336.638 where: short stacking energy: -117.523 Base-Backbone interact. energy: 4.922 local terms energy: -185.465357 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -983.007375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.007375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.607375 (E_RNA) where: Base-Base interactions energy: -590.575 where: short stacking energy: -246.373 Base-Backbone interact. energy: 0.181 local terms energy: -270.213265 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -59.380 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -79.984 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -899.830521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.830521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.230521 (E_RNA) where: Base-Base interactions energy: -543.955 where: short stacking energy: -222.187 Base-Backbone interact. energy: -0.677 local terms energy: -234.598518 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -901.481526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.481526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.481526 (E_RNA) where: Base-Base interactions energy: -549.911 where: short stacking energy: -195.884 Base-Backbone interact. energy: 10.517 local terms energy: -245.087432 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: -117.000 (S_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: 170 Temperature: 1.050000 Total energy: -845.277658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.277658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.877658 (E_RNA) where: Base-Base interactions energy: -484.909 where: short stacking energy: -198.585 Base-Backbone interact. energy: -1.597 local terms energy: -236.371153 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -63.672 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -826.772306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.772306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.172306 (E_RNA) where: Base-Base interactions energy: -468.540 where: short stacking energy: -200.270 Base-Backbone interact. energy: 0.130 local terms energy: -237.762177 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -60.783 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -812.515916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.515916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.915916 (E_RNA) where: Base-Base interactions energy: -457.803 where: short stacking energy: -188.497 Base-Backbone interact. energy: -0.598 local terms energy: -233.515140 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -766.934001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.934001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.934001 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -167.942 Base-Backbone interact. energy: 0.961 local terms energy: -237.272427 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -704.549052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.549052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.149052 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -154.256 Base-Backbone interact. energy: 2.807 local terms energy: -204.812004 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -685.127430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.127430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727430 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -165.344 Base-Backbone interact. energy: 0.252 local terms energy: -193.585087 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -648.342685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.342685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542685 (E_RNA) where: Base-Base interactions energy: -354.157 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.504 local terms energy: -174.881835 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -981.649189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.649189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.049189 (E_RNA) where: Base-Base interactions energy: -586.671 where: short stacking energy: -253.809 Base-Backbone interact. energy: -0.789 local terms energy: -273.588911 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -79.466 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -902.245194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.245194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.845194 (E_RNA) where: Base-Base interactions energy: -550.438 where: short stacking energy: -216.755 Base-Backbone interact. energy: -1.988 local terms energy: -227.419232 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -881.160564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.160564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.760564 (E_RNA) where: Base-Base interactions energy: -510.414 where: short stacking energy: -205.496 Base-Backbone interact. energy: -0.558 local terms energy: -247.788214 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -56.567 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -858.634519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.634519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.834519 (E_RNA) where: Base-Base interactions energy: -495.704 where: short stacking energy: -198.169 Base-Backbone interact. energy: 0.558 local terms energy: -244.688746 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -834.812451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.812451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.212451 (E_RNA) where: Base-Base interactions energy: -473.337 where: short stacking energy: -218.011 Base-Backbone interact. energy: -0.460 local terms energy: -240.415022 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -813.433439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.433439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.833439 (E_RNA) where: Base-Base interactions energy: -465.613 where: short stacking energy: -184.858 Base-Backbone interact. energy: -0.936 local terms energy: -226.284693 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -743.570340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.570340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.170340 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -177.296 Base-Backbone interact. energy: -2.375 local terms energy: -214.263817 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -725.276521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.276521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876521 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -149.072 Base-Backbone interact. energy: -1.379 local terms energy: -215.039622 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -679.475045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.475045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.675045 (E_RNA) where: Base-Base interactions energy: -361.067 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.809 local terms energy: -198.799269 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: -118.800 (S_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: 171 Temperature: 1.350000 Total energy: -651.851549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.851549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.651549 (E_RNA) where: Base-Base interactions energy: -351.436 where: short stacking energy: -127.237 Base-Backbone interact. energy: -0.373 local terms energy: -184.842495 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -996.175119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.175119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.575119 (E_RNA) where: Base-Base interactions energy: -594.486 where: short stacking energy: -235.401 Base-Backbone interact. energy: -1.890 local terms energy: -279.198744 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -41.427 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -923.435284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.435284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.835284 (E_RNA) where: Base-Base interactions energy: -551.173 where: short stacking energy: -230.987 Base-Backbone interact. energy: -0.098 local terms energy: -251.564586 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -73.052 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -868.453302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.453302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.053302 (E_RNA) where: Base-Base interactions energy: -515.498 where: short stacking energy: -222.818 Base-Backbone interact. energy: -0.642 local terms energy: -229.913176 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -857.420320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.420320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.020320 (E_RNA) where: Base-Base interactions energy: -492.228 where: short stacking energy: -195.570 Base-Backbone interact. energy: -0.144 local terms energy: -242.648216 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -823.062494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.062494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.862494 (E_RNA) where: Base-Base interactions energy: -473.233 where: short stacking energy: -213.923 Base-Backbone interact. energy: -0.430 local terms energy: -234.199806 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: -115.200 (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: 172 Temperature: 1.150000 Total energy: -801.857755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.857755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.457755 (E_RNA) where: Base-Base interactions energy: -448.938 where: short stacking energy: -181.830 Base-Backbone interact. energy: -0.408 local terms energy: -230.112092 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -731.832067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.832067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.232067 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -157.700 Base-Backbone interact. energy: 1.023 local terms energy: -197.131643 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -697.522389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.522389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922389 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -163.715 Base-Backbone interact. energy: -1.618 local terms energy: -179.064958 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -667.203618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.203618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203618 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -137.537 Base-Backbone interact. energy: 2.832 local terms energy: -197.665269 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: -117.000 (S_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: -634.018648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.018648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.618648 (E_RNA) where: Base-Base interactions energy: -347.631 where: short stacking energy: -137.802 Base-Backbone interact. energy: -1.543 local terms energy: -162.444927 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -987.553872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.553872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.953872 (E_RNA) where: Base-Base interactions energy: -592.866 where: short stacking energy: -240.972 Base-Backbone interact. energy: -1.591 local terms energy: -272.496999 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -938.433051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.433051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.033051 (E_RNA) where: Base-Base interactions energy: -563.757 where: short stacking energy: -234.793 Base-Backbone interact. energy: -1.087 local terms energy: -251.188524 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -882.659967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.659967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.859967 (E_RNA) where: Base-Base interactions energy: -519.885 where: short stacking energy: -215.312 Base-Backbone interact. energy: 1.025 local terms energy: -245.000685 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -68.455 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -833.003448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.003448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.403448 (E_RNA) where: Base-Base interactions energy: -456.236 where: short stacking energy: -197.345 Base-Backbone interact. energy: -1.128 local terms energy: -255.039448 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -830.463555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.463555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.863555 (E_RNA) where: Base-Base interactions energy: -486.604 where: short stacking energy: -207.201 Base-Backbone interact. energy: -0.637 local terms energy: -222.622883 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -809.186700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.186700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.586700 (E_RNA) where: Base-Base interactions energy: -459.487 where: short stacking energy: -190.629 Base-Backbone interact. energy: -0.197 local terms energy: -228.902744 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -742.764703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.764703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.764703 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -175.185 Base-Backbone interact. energy: 0.739 local terms energy: -206.018091 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: -117.000 (S_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: 173 Temperature: 1.250000 Total energy: -724.080664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.080664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080664 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -155.997 Base-Backbone interact. energy: 0.182 local terms energy: -202.370944 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -690.819587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.819587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.019587 (E_RNA) where: Base-Base interactions energy: -381.767 where: short stacking energy: -136.009 Base-Backbone interact. energy: 0.135 local terms energy: -190.387365 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: -118.800 (S_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: -637.046454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.046454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646454 (E_RNA) where: Base-Base interactions energy: -329.433 where: short stacking energy: -135.227 Base-Backbone interact. energy: 0.835 local terms energy: -186.048318 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -989.360905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.360905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.760905 (E_RNA) where: Base-Base interactions energy: -593.239 where: short stacking energy: -229.394 Base-Backbone interact. energy: -2.819 local terms energy: -272.703389 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -78.005 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -955.280162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.280162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.480162 (E_RNA) where: Base-Base interactions energy: -568.559 where: short stacking energy: -238.121 Base-Backbone interact. energy: -0.718 local terms energy: -267.203706 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -75.056 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -871.751864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.751864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.351864 (E_RNA) where: Base-Base interactions energy: -505.317 where: short stacking energy: -192.370 Base-Backbone interact. energy: -0.115 local terms energy: -243.919646 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -812.814318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.814318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.814318 (E_RNA) where: Base-Base interactions energy: -461.971 where: short stacking energy: -214.007 Base-Backbone interact. energy: -0.866 local terms energy: -232.977698 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -836.349423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.349423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.949423 (E_RNA) where: Base-Base interactions energy: -483.937 where: short stacking energy: -207.352 Base-Backbone interact. energy: 3.881 local terms energy: -233.893443 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -810.246869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.246869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.846869 (E_RNA) where: Base-Base interactions energy: -464.006 where: short stacking energy: -177.343 Base-Backbone interact. energy: -1.020 local terms energy: -222.820477 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -730.411912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.411912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.611912 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.013 local terms energy: -223.449673 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -703.898309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.898309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698309 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.202 local terms energy: -197.680943 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -687.465943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.465943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.665943 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -153.762 Base-Backbone interact. energy: 1.423 local terms energy: -199.403992 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -635.166568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.166568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.966568 (E_RNA) where: Base-Base interactions energy: -354.369 where: short stacking energy: -139.550 Base-Backbone interact. energy: -1.438 local terms energy: -164.159393 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -992.449814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.449814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.049814 (E_RNA) where: Base-Base interactions energy: -597.558 where: short stacking energy: -247.866 Base-Backbone interact. energy: -0.630 local terms energy: -271.861435 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -948.298666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.298666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.698666 (E_RNA) where: Base-Base interactions energy: -583.404 where: short stacking energy: -219.711 Base-Backbone interact. energy: -0.381 local terms energy: -243.913767 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -881.449052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.449052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.049052 (E_RNA) where: Base-Base interactions energy: -504.150 where: short stacking energy: -234.747 Base-Backbone interact. energy: -0.373 local terms energy: -254.525891 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -859.196870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.196870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.796870 (E_RNA) where: Base-Base interactions energy: -496.333 where: short stacking energy: -225.708 Base-Backbone interact. energy: 0.755 local terms energy: -241.219398 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -818.534466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.534466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.134466 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -178.920 Base-Backbone interact. energy: 0.593 local terms energy: -263.516394 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -42.654 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -796.587382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.587382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.187382 (E_RNA) where: Base-Base interactions energy: -452.863 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.768 local terms energy: -229.556616 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -696.430433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.430433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430433 (E_RNA) where: Base-Base interactions energy: -368.716 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.389 local terms energy: -210.325267 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: -117.000 (S_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: -678.454611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.454611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454611 (E_RNA) where: Base-Base interactions energy: -364.465 where: short stacking energy: -135.001 Base-Backbone interact. energy: -0.901 local terms energy: -196.088840 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -643.421829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.421829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421829 (E_RNA) where: Base-Base interactions energy: -343.016 where: short stacking energy: -140.208 Base-Backbone interact. energy: 1.466 local terms energy: -184.871457 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -644.913131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.913131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.313131 (E_RNA) where: Base-Base interactions energy: -346.516 where: short stacking energy: -138.680 Base-Backbone interact. energy: -0.679 local terms energy: -177.118111 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -985.093269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.093269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.693269 (E_RNA) where: Base-Base interactions energy: -583.117 where: short stacking energy: -228.381 Base-Backbone interact. energy: -1.794 local terms energy: -277.781943 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -74.673 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -937.634926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.634926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.234926 (E_RNA) where: Base-Base interactions energy: -570.537 where: short stacking energy: -230.342 Base-Backbone interact. energy: 0.498 local terms energy: -245.195812 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -852.451087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.451087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.051087 (E_RNA) where: Base-Base interactions energy: -476.983 where: short stacking energy: -208.906 Base-Backbone interact. energy: 0.771 local terms energy: -253.839147 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -63.462 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -834.262317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.262317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.462317 (E_RNA) where: Base-Base interactions energy: -479.567 where: short stacking energy: -203.572 Base-Backbone interact. energy: -0.202 local terms energy: -235.692834 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -807.614790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.614790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.014790 (E_RNA) where: Base-Base interactions energy: -469.177 where: short stacking energy: -193.564 Base-Backbone interact. energy: 0.842 local terms energy: -218.680184 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -801.388898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.388898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.588898 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -198.511 Base-Backbone interact. energy: -0.647 local terms energy: -238.785359 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: -118.800 (S_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: 176 Temperature: 1.200000 Total energy: -722.837351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.837351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037351 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -177.024 Base-Backbone interact. energy: -0.512 local terms energy: -203.193807 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: -118.800 (S_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: 176 Temperature: 1.250000 Total energy: -673.756754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.756754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556754 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -146.749 Base-Backbone interact. energy: 1.065 local terms energy: -178.435250 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -649.119195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.119195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.919195 (E_RNA) where: Base-Base interactions energy: -361.230 where: short stacking energy: -134.575 Base-Backbone interact. energy: 1.481 local terms energy: -174.170125 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -647.251501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.251501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.251501 (E_RNA) where: Base-Base interactions energy: -348.181 where: short stacking energy: -142.755 Base-Backbone interact. energy: -2.079 local terms energy: -179.991175 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: -117.000 (S_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: 177 Temperature: 0.900000 Total energy: -1006.498247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.498247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.898247 (E_RNA) where: Base-Base interactions energy: -604.513 where: short stacking energy: -238.774 Base-Backbone interact. energy: -0.573 local terms energy: -280.812770 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -950.718405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.718405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.318405 (E_RNA) where: Base-Base interactions energy: -567.412 where: short stacking energy: -238.320 Base-Backbone interact. energy: -0.428 local terms energy: -260.478148 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -73.715 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -849.609994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.609994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.009994 (E_RNA) where: Base-Base interactions energy: -473.339 where: short stacking energy: -218.335 Base-Backbone interact. energy: -0.314 local terms energy: -255.356751 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -60.562 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -836.877460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.877460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.277460 (E_RNA) where: Base-Base interactions energy: -478.284 where: short stacking energy: -211.992 Base-Backbone interact. energy: 1.682 local terms energy: -239.675818 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -798.603929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.603929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.203929 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -182.403 Base-Backbone interact. energy: 0.019 local terms energy: -227.901751 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -773.279391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.279391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.679391 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -179.335 Base-Backbone interact. energy: -1.205 local terms energy: -220.043844 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -724.837047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.837047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237047 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -164.655 Base-Backbone interact. energy: 0.652 local terms energy: -206.652495 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -690.319410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.319410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.719410 (E_RNA) where: Base-Base interactions energy: -373.806 where: short stacking energy: -154.389 Base-Backbone interact. energy: 2.142 local terms energy: -198.055878 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -668.755644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.755644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.155644 (E_RNA) where: Base-Base interactions energy: -364.738 where: short stacking energy: -142.928 Base-Backbone interact. energy: 0.487 local terms energy: -183.904814 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -627.328513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.328513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.728513 (E_RNA) where: Base-Base interactions energy: -345.125 where: short stacking energy: -140.184 Base-Backbone interact. energy: 1.000 local terms energy: -162.603159 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -961.375806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.375806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.975806 (E_RNA) where: Base-Base interactions energy: -580.576 where: short stacking energy: -239.783 Base-Backbone interact. energy: -0.570 local terms energy: -257.829491 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -956.975676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.975676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.575676 (E_RNA) where: Base-Base interactions energy: -576.166 where: short stacking energy: -226.101 Base-Backbone interact. energy: -0.110 local terms energy: -258.300047 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -873.807416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.807416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.407416 (E_RNA) where: Base-Base interactions energy: -503.841 where: short stacking energy: -209.970 Base-Backbone interact. energy: -0.453 local terms energy: -247.113906 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -856.537991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.537991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.737991 (E_RNA) where: Base-Base interactions energy: -486.689 where: short stacking energy: -207.330 Base-Backbone interact. energy: -0.106 local terms energy: -250.942570 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -789.202516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.202516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.602516 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -201.614 Base-Backbone interact. energy: -0.796 local terms energy: -227.571808 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -783.848439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.848439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.848439 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -190.513 Base-Backbone interact. energy: -0.171 local terms energy: -228.005862 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -705.390022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.390022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790022 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -151.499 Base-Backbone interact. energy: -1.619 local terms energy: -201.315512 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: -120.600 (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: 178 Temperature: 1.250000 Total energy: -695.432729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.432729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.432729 (E_RNA) where: Base-Base interactions energy: -370.581 where: short stacking energy: -149.539 Base-Backbone interact. energy: -1.176 local terms energy: -206.675812 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: -117.000 (S_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: 178 Temperature: 1.300000 Total energy: -661.023836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.023836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023836 (E_RNA) where: Base-Base interactions energy: -352.422 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.718 local terms energy: -190.883822 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -648.455606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.455606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.655606 (E_RNA) where: Base-Base interactions energy: -359.419 where: short stacking energy: -148.832 Base-Backbone interact. energy: 0.603 local terms energy: -170.839659 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: -118.800 (S_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: 179 Temperature: 0.900000 Total energy: -970.062343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.062343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.662343 (E_RNA) where: Base-Base interactions energy: -578.247 where: short stacking energy: -237.906 Base-Backbone interact. energy: -0.300 local terms energy: -269.115415 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -942.774413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.774413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.174413 (E_RNA) where: Base-Base interactions energy: -567.551 where: short stacking energy: -220.052 Base-Backbone interact. energy: -0.719 local terms energy: -253.903795 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -890.277187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.277187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.877187 (E_RNA) where: Base-Base interactions energy: -512.410 where: short stacking energy: -214.459 Base-Backbone interact. energy: -0.268 local terms energy: -255.199383 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -830.727656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.727656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.127656 (E_RNA) where: Base-Base interactions energy: -473.406 where: short stacking energy: -198.125 Base-Backbone interact. energy: 0.458 local terms energy: -237.179378 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -831.547620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.547620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.747620 (E_RNA) where: Base-Base interactions energy: -489.634 where: short stacking energy: -183.047 Base-Backbone interact. energy: 2.724 local terms energy: -225.837531 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -801.982393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.982393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.582393 (E_RNA) where: Base-Base interactions energy: -452.381 where: short stacking energy: -195.852 Base-Backbone interact. energy: 0.769 local terms energy: -227.970340 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -733.636572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.636572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.036572 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -176.340 Base-Backbone interact. energy: 3.119 local terms energy: -199.992065 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -675.788546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.788546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.788546 (E_RNA) where: Base-Base interactions energy: -364.695 where: short stacking energy: -145.935 Base-Backbone interact. energy: 2.649 local terms energy: -196.742381 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: -117.000 (S_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: 179 Temperature: 1.300000 Total energy: -672.296129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.296129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.696129 (E_RNA) where: Base-Base interactions energy: -372.352 where: short stacking energy: -158.197 Base-Backbone interact. energy: -1.844 local terms energy: -177.500634 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -649.129604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.129604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.129604 (E_RNA) where: Base-Base interactions energy: -344.070 where: short stacking energy: -146.812 Base-Backbone interact. energy: 0.567 local terms energy: -188.626516 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: -117.000 (S_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: 180 Temperature: 0.900000 Total energy: -992.663337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.663337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.063337 (E_RNA) where: Base-Base interactions energy: -601.209 where: short stacking energy: -250.164 Base-Backbone interact. energy: -0.227 local terms energy: -270.627300 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -949.014070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.014070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.614070 (E_RNA) where: Base-Base interactions energy: -554.577 where: short stacking energy: -228.695 Base-Backbone interact. energy: -1.982 local terms energy: -270.055633 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -845.424040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.424040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.024040 (E_RNA) where: Base-Base interactions energy: -493.566 where: short stacking energy: -214.626 Base-Backbone interact. energy: 1.346 local terms energy: -230.803958 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -841.709140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.709140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.309140 (E_RNA) where: Base-Base interactions energy: -499.375 where: short stacking energy: -203.856 Base-Backbone interact. energy: -0.472 local terms energy: -219.462001 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -810.581844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.581844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.981844 (E_RNA) where: Base-Base interactions energy: -449.613 where: short stacking energy: -188.620 Base-Backbone interact. energy: -1.577 local terms energy: -238.791685 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -807.571012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.571012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.971012 (E_RNA) where: Base-Base interactions energy: -482.019 where: short stacking energy: -197.807 Base-Backbone interact. energy: -1.466 local terms energy: -203.486331 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -720.904510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.904510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.504510 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.483 local terms energy: -204.395594 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -690.415291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.415291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815291 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -145.196 Base-Backbone interact. energy: 0.095 local terms energy: -205.570310 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -642.819297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.819297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.419297 (E_RNA) where: Base-Base interactions energy: -341.947 where: short stacking energy: -124.597 Base-Backbone interact. energy: -0.974 local terms energy: -177.497865 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -640.322885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.322885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.522885 (E_RNA) where: Base-Base interactions energy: -345.535 where: short stacking energy: -121.184 Base-Backbone interact. energy: 0.974 local terms energy: -176.961954 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: -118.800 (S_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: 181 Temperature: 0.900000 Total energy: -1000.483141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.483141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.083141 (E_RNA) where: Base-Base interactions energy: -606.064 where: short stacking energy: -221.636 Base-Backbone interact. energy: 1.298 local terms energy: -273.317734 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -939.629352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.629352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.829352 (E_RNA) where: Base-Base interactions energy: -550.486 where: short stacking energy: -232.675 Base-Backbone interact. energy: -0.010 local terms energy: -270.332767 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: -118.800 (S_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: 181 Temperature: 1.000000 Total energy: -833.516241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.516241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.716241 (E_RNA) where: Base-Base interactions energy: -464.796 where: short stacking energy: -207.768 Base-Backbone interact. energy: 0.003 local terms energy: -249.922609 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -834.957126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.957126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.557126 (E_RNA) where: Base-Base interactions energy: -466.533 where: short stacking energy: -197.201 Base-Backbone interact. energy: 0.904 local terms energy: -246.928137 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -836.864814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.864814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.464814 (E_RNA) where: Base-Base interactions energy: -472.815 where: short stacking energy: -197.902 Base-Backbone interact. energy: -0.412 local terms energy: -241.237789 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -784.095485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.095485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.295485 (E_RNA) where: Base-Base interactions energy: -443.219 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.725 local terms energy: -221.351256 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -706.288324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.288324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888324 (E_RNA) where: Base-Base interactions energy: -380.360 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.887 local terms energy: -202.641029 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -651.833715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.833715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.233715 (E_RNA) where: Base-Base interactions energy: -360.000 where: short stacking energy: -133.930 Base-Backbone interact. energy: -1.041 local terms energy: -170.192006 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -678.191690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.191690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591690 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.812 local terms energy: -167.997457 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -642.266095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.266095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.066095 (E_RNA) where: Base-Base interactions energy: -336.791 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.885 local terms energy: -189.390409 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -993.974954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.974954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.574954 (E_RNA) where: Base-Base interactions energy: -603.241 where: short stacking energy: -206.526 Base-Backbone interact. energy: -0.609 local terms energy: -267.724876 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -951.214844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.214844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.814844 (E_RNA) where: Base-Base interactions energy: -561.580 where: short stacking energy: -232.643 Base-Backbone interact. energy: 0.530 local terms energy: -267.765072 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -857.165642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.165642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.565642 (E_RNA) where: Base-Base interactions energy: -496.516 where: short stacking energy: -225.349 Base-Backbone interact. energy: -0.583 local terms energy: -239.466993 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: -120.600 (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: 182 Temperature: 1.050000 Total energy: -823.389791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.389791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.589791 (E_RNA) where: Base-Base interactions energy: -462.332 where: short stacking energy: -193.160 Base-Backbone interact. energy: -0.437 local terms energy: -241.820146 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -56.742 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: -118.800 (S_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: 182 Temperature: 1.100000 Total energy: -830.733503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.733503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.933503 (E_RNA) where: Base-Base interactions energy: -475.504 where: short stacking energy: -181.647 Base-Backbone interact. energy: 1.452 local terms energy: -237.881385 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: -118.800 (S_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: 182 Temperature: 1.150000 Total energy: -802.120934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.120934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.520934 (E_RNA) where: Base-Base interactions energy: -457.066 where: short stacking energy: -189.783 Base-Backbone interact. energy: -1.043 local terms energy: -223.411746 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -708.440933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.440933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440933 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.342 local terms energy: -187.186231 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -671.500352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.500352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.900352 (E_RNA) where: Base-Base interactions energy: -355.293 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.310 local terms energy: -195.297253 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -658.982725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.982725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382725 (E_RNA) where: Base-Base interactions energy: -356.032 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.720 local terms energy: -181.630701 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -665.907740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.907740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107740 (E_RNA) where: Base-Base interactions energy: -357.444 where: short stacking energy: -137.679 Base-Backbone interact. energy: -1.549 local terms energy: -188.115583 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: -118.800 (S_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: 183 Temperature: 0.900000 Total energy: -980.213920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.213920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.813920 (E_RNA) where: Base-Base interactions energy: -592.319 where: short stacking energy: -237.523 Base-Backbone interact. energy: -0.668 local terms energy: -264.826830 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -76.316 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -936.595291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.595291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.195291 (E_RNA) where: Base-Base interactions energy: -559.335 where: short stacking energy: -236.057 Base-Backbone interact. energy: -0.638 local terms energy: -254.222861 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -74.036 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -863.702229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.702229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.302229 (E_RNA) where: Base-Base interactions energy: -498.431 where: short stacking energy: -215.152 Base-Backbone interact. energy: 2.734 local terms energy: -245.605219 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -839.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.944277 (E_RNA) where: Base-Base interactions energy: -454.838 where: short stacking energy: -204.428 Base-Backbone interact. energy: 0.296 local terms energy: -264.402013 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -810.905981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.905981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.305981 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -174.442 Base-Backbone interact. energy: 0.416 local terms energy: -250.116319 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -785.107708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.107708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.507708 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -178.072 Base-Backbone interact. energy: 0.192 local terms energy: -220.971904 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -711.041310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.041310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.041310 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -165.078 Base-Backbone interact. energy: -1.004 local terms energy: -203.250884 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -682.360733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.360733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.160733 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.308 local terms energy: -205.414180 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -652.798469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.798469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.998469 (E_RNA) where: Base-Base interactions energy: -343.962 where: short stacking energy: -145.468 Base-Backbone interact. energy: 2.843 local terms energy: -192.879906 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -672.961716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.961716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561716 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -146.098 Base-Backbone interact. energy: 0.081 local terms energy: -191.127250 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -987.414976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.414976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.614976 (E_RNA) where: Base-Base interactions energy: -604.655 where: short stacking energy: -242.334 Base-Backbone interact. energy: -0.991 local terms energy: -262.969532 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: -118.800 (S_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: -960.859523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.859523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.259523 (E_RNA) where: Base-Base interactions energy: -581.812 where: short stacking energy: -237.677 Base-Backbone interact. energy: -0.149 local terms energy: -258.298606 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -70.578 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -862.670582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.670582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.070582 (E_RNA) where: Base-Base interactions energy: -490.928 where: short stacking energy: -220.366 Base-Backbone interact. energy: -0.160 local terms energy: -250.983035 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -822.053513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.053513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.053513 (E_RNA) where: Base-Base interactions energy: -482.521 where: short stacking energy: -198.175 Base-Backbone interact. energy: 2.637 local terms energy: -225.168870 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: -117.000 (S_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: 184 Temperature: 1.100000 Total energy: -803.979139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.979139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.779139 (E_RNA) where: Base-Base interactions energy: -447.007 where: short stacking energy: -173.442 Base-Backbone interact. energy: -1.837 local terms energy: -239.934963 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -786.722318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.722318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.922318 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -174.043 Base-Backbone interact. energy: -0.255 local terms energy: -235.323862 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -52.805 Dist. restrs. and SS energy: -118.800 (S_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: -719.008262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.008262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.608262 (E_RNA) where: Base-Base interactions energy: -397.606 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.171 local terms energy: -198.831053 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -709.022315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.022315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.622315 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.276 local terms energy: -210.183702 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -703.588376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.588376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988376 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -166.517 Base-Backbone interact. energy: -1.522 local terms energy: -174.929095 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -673.467267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.467267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.867267 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -140.660 Base-Backbone interact. energy: 0.515 local terms energy: -179.994017 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -998.184488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.184488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.784488 (E_RNA) where: Base-Base interactions energy: -609.964 where: short stacking energy: -247.448 Base-Backbone interact. energy: -0.099 local terms energy: -265.721260 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -71.546 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -961.304582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.304582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.704582 (E_RNA) where: Base-Base interactions energy: -584.358 where: short stacking energy: -225.941 Base-Backbone interact. energy: -1.123 local terms energy: -255.223560 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -856.669844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.669844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.069844 (E_RNA) where: Base-Base interactions energy: -488.326 where: short stacking energy: -200.746 Base-Backbone interact. energy: -0.257 local terms energy: -247.486067 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -846.293844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.293844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.293844 (E_RNA) where: Base-Base interactions energy: -498.677 where: short stacking energy: -202.696 Base-Backbone interact. energy: -0.349 local terms energy: -230.267626 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: -117.000 (S_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: 185 Temperature: 1.100000 Total energy: -796.317791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.317791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.917791 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -185.888 Base-Backbone interact. energy: -1.390 local terms energy: -238.962417 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -804.655306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.655306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.255306 (E_RNA) where: Base-Base interactions energy: -450.919 where: short stacking energy: -178.485 Base-Backbone interact. energy: 0.676 local terms energy: -232.012839 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -693.454636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.454636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454636 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -144.459 Base-Backbone interact. energy: -1.212 local terms energy: -192.318691 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: -117.000 (S_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: -711.092910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.092910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692910 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -172.821 Base-Backbone interact. energy: 3.168 local terms energy: -204.980118 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -671.028169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.028169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228169 (E_RNA) where: Base-Base interactions energy: -370.690 where: short stacking energy: -145.611 Base-Backbone interact. energy: 2.774 local terms energy: -184.312232 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -687.178517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.178517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378517 (E_RNA) where: Base-Base interactions energy: -388.765 where: short stacking energy: -151.016 Base-Backbone interact. energy: 0.022 local terms energy: -179.635608 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: -118.800 (S_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: 186 Temperature: 0.900000 Total energy: -994.973663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.973663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.573663 (E_RNA) where: Base-Base interactions energy: -595.116 where: short stacking energy: -233.350 Base-Backbone interact. energy: 0.020 local terms energy: -277.477662 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -939.546227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.546227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.946227 (E_RNA) where: Base-Base interactions energy: -563.716 where: short stacking energy: -229.076 Base-Backbone interact. energy: -0.332 local terms energy: -254.898091 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -864.393294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.393294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.193294 (E_RNA) where: Base-Base interactions energy: -514.708 where: short stacking energy: -208.575 Base-Backbone interact. energy: -0.608 local terms energy: -233.877312 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -822.411048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.411048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.211048 (E_RNA) where: Base-Base interactions energy: -467.602 where: short stacking energy: -200.268 Base-Backbone interact. energy: -0.697 local terms energy: -238.911767 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -788.603229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.603229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.003229 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -195.169 Base-Backbone interact. energy: -1.446 local terms energy: -220.382460 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -55.419 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -781.764033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.764033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.164033 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -173.688 Base-Backbone interact. energy: 1.541 local terms energy: -226.299359 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -720.793580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.793580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.393580 (E_RNA) where: Base-Base interactions energy: -374.575 where: short stacking energy: -160.012 Base-Backbone interact. energy: 0.948 local terms energy: -224.766638 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -695.030392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.030392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630392 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -149.820 Base-Backbone interact. energy: 3.038 local terms energy: -201.262055 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -670.112614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.112614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712614 (E_RNA) where: Base-Base interactions energy: -360.474 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.051 local terms energy: -187.188012 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -686.420766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.420766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420766 (E_RNA) where: Base-Base interactions energy: -372.206 where: short stacking energy: -154.996 Base-Backbone interact. energy: 2.904 local terms energy: -200.118725 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: -117.000 (S_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: 187 Temperature: 0.900000 Total energy: -993.929999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.929999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.329999 (E_RNA) where: Base-Base interactions energy: -588.460 where: short stacking energy: -224.034 Base-Backbone interact. energy: -1.056 local terms energy: -283.814586 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -952.725228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.725228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.125228 (E_RNA) where: Base-Base interactions energy: -554.947 where: short stacking energy: -235.186 Base-Backbone interact. energy: 0.040 local terms energy: -277.217761 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -861.479892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.479892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.479892 (E_RNA) where: Base-Base interactions energy: -501.907 where: short stacking energy: -212.080 Base-Backbone interact. energy: -0.293 local terms energy: -242.279281 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -835.954839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.954839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.354839 (E_RNA) where: Base-Base interactions energy: -475.913 where: short stacking energy: -216.355 Base-Backbone interact. energy: -0.693 local terms energy: -238.747844 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -802.366120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.366120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.566120 (E_RNA) where: Base-Base interactions energy: -445.874 where: short stacking energy: -187.469 Base-Backbone interact. energy: -0.409 local terms energy: -237.282515 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -118.800 (S_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: -811.782349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.782349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.382349 (E_RNA) where: Base-Base interactions energy: -463.278 where: short stacking energy: -190.732 Base-Backbone interact. energy: 1.281 local terms energy: -227.384790 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -719.713771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.713771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913771 (E_RNA) where: Base-Base interactions energy: -388.378 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.236 local terms energy: -212.299474 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -701.127007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.127007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927007 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -161.294 Base-Backbone interact. energy: 0.947 local terms energy: -192.643359 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: -115.200 (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: 187 Temperature: 1.300000 Total energy: -694.898920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.898920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298920 (E_RNA) where: Base-Base interactions energy: -378.530 where: short stacking energy: -142.012 Base-Backbone interact. energy: 0.594 local terms energy: -196.363091 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -657.045272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.045272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.045272 (E_RNA) where: Base-Base interactions energy: -351.518 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.772 local terms energy: -187.754593 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: -117.000 (S_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: 188 Temperature: 0.900000 Total energy: -985.159569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.159569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.359569 (E_RNA) where: Base-Base interactions energy: -596.693 where: short stacking energy: -244.489 Base-Backbone interact. energy: 1.259 local terms energy: -270.925554 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: -118.800 (S_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: -947.841905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.841905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.441905 (E_RNA) where: Base-Base interactions energy: -561.686 where: short stacking energy: -243.279 Base-Backbone interact. energy: 0.446 local terms energy: -264.202033 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -869.712360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.712360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.112360 (E_RNA) where: Base-Base interactions energy: -504.791 where: short stacking energy: -226.351 Base-Backbone interact. energy: -0.916 local terms energy: -243.404988 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -69.192 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -844.951670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.951670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.151670 (E_RNA) where: Base-Base interactions energy: -477.539 where: short stacking energy: -209.032 Base-Backbone interact. energy: 0.769 local terms energy: -249.381667 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: -118.800 (S_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: 188 Temperature: 1.100000 Total energy: -810.553661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.553661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.953661 (E_RNA) where: Base-Base interactions energy: -472.957 where: short stacking energy: -201.946 Base-Backbone interact. energy: -1.855 local terms energy: -215.141071 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -830.918952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.918952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.518952 (E_RNA) where: Base-Base interactions energy: -475.993 where: short stacking energy: -179.253 Base-Backbone interact. energy: -0.989 local terms energy: -231.537134 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -734.940361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.940361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.340361 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -164.284 Base-Backbone interact. energy: -1.135 local terms energy: -217.955966 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -692.170413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.170413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370413 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -162.003 Base-Backbone interact. energy: -1.095 local terms energy: -193.741920 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -670.531944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.531944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.531944 (E_RNA) where: Base-Base interactions energy: -358.178 where: short stacking energy: -146.077 Base-Backbone interact. energy: -1.213 local terms energy: -194.140827 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: -117.000 (S_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: -646.198179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.198179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.198179 (E_RNA) where: Base-Base interactions energy: -339.178 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.947 local terms energy: -189.072503 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: -117.000 (S_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: 189 Temperature: 0.900000 Total energy: -1006.684436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.684436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.284436 (E_RNA) where: Base-Base interactions energy: -620.635 where: short stacking energy: -257.314 Base-Backbone interact. energy: -1.950 local terms energy: -261.700210 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -77.311 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -949.791517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.791517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.391517 (E_RNA) where: Base-Base interactions energy: -585.444 where: short stacking energy: -226.280 Base-Backbone interact. energy: -0.355 local terms energy: -241.592862 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -869.914267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.914267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.514267 (E_RNA) where: Base-Base interactions energy: -493.177 where: short stacking energy: -223.761 Base-Backbone interact. energy: -0.083 local terms energy: -254.253895 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -831.061642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.061642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.661642 (E_RNA) where: Base-Base interactions energy: -470.479 where: short stacking energy: -193.755 Base-Backbone interact. energy: -0.979 local terms energy: -237.203333 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -803.986460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.986460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.586460 (E_RNA) where: Base-Base interactions energy: -450.704 where: short stacking energy: -180.065 Base-Backbone interact. energy: -0.727 local terms energy: -230.156257 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -806.168496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.168496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.568496 (E_RNA) where: Base-Base interactions energy: -480.311 where: short stacking energy: -186.776 Base-Backbone interact. energy: -0.221 local terms energy: -205.036158 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -717.245058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.245058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845058 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.265 local terms energy: -214.891629 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -688.752065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.752065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152065 (E_RNA) where: Base-Base interactions energy: -374.163 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.222 local terms energy: -193.766973 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -682.883537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.883537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.083537 (E_RNA) where: Base-Base interactions energy: -364.439 where: short stacking energy: -153.408 Base-Backbone interact. energy: -1.016 local terms energy: -198.627997 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: -118.800 (S_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: -658.211912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.211912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.611912 (E_RNA) where: Base-Base interactions energy: -354.706 where: short stacking energy: -158.866 Base-Backbone interact. energy: 3.963 local terms energy: -186.868453 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1012.205280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.205280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.805280 (E_RNA) where: Base-Base interactions energy: -626.053 where: short stacking energy: -242.734 Base-Backbone interact. energy: -0.920 local terms energy: -262.832368 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -956.538734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.538734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.138734 (E_RNA) where: Base-Base interactions energy: -569.676 where: short stacking energy: -215.237 Base-Backbone interact. energy: -0.327 local terms energy: -264.135433 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -873.769355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.769355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.369355 (E_RNA) where: Base-Base interactions energy: -491.211 where: short stacking energy: -205.830 Base-Backbone interact. energy: 0.616 local terms energy: -260.773793 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -67.628 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -837.823444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.823444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.223444 (E_RNA) where: Base-Base interactions energy: -475.846 where: short stacking energy: -206.582 Base-Backbone interact. energy: 3.225 local terms energy: -244.601945 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -788.629229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.629229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.829229 (E_RNA) where: Base-Base interactions energy: -461.515 where: short stacking energy: -180.349 Base-Backbone interact. energy: 1.358 local terms energy: -209.672231 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -779.888882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.888882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.488882 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -187.445 Base-Backbone interact. energy: 1.526 local terms energy: -230.094574 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -710.261486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.261486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.261486 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -153.584 Base-Backbone interact. energy: 1.459 local terms energy: -220.689261 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -694.010732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.010732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610732 (E_RNA) where: Base-Base interactions energy: -380.964 where: short stacking energy: -150.946 Base-Backbone interact. energy: 1.974 local terms energy: -192.620644 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -666.752615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.752615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.152615 (E_RNA) where: Base-Base interactions energy: -367.148 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.538 local terms energy: -178.466624 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -676.521376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.521376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.721376 (E_RNA) where: Base-Base interactions energy: -358.541 where: short stacking energy: -147.693 Base-Backbone interact. energy: -0.577 local terms energy: -198.603874 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: -118.800 (S_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: 191 Temperature: 0.900000 Total energy: -986.121749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.121749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.721749 (E_RNA) where: Base-Base interactions energy: -599.036 where: short stacking energy: -235.584 Base-Backbone interact. energy: -0.934 local terms energy: -263.752158 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -937.617416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.617416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.217416 (E_RNA) where: Base-Base interactions energy: -578.126 where: short stacking energy: -211.156 Base-Backbone interact. energy: 1.586 local terms energy: -238.677609 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -847.487913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.487913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.087913 (E_RNA) where: Base-Base interactions energy: -460.812 where: short stacking energy: -209.978 Base-Backbone interact. energy: -0.854 local terms energy: -263.421883 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -59.143 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -809.627129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.627129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.227129 (E_RNA) where: Base-Base interactions energy: -450.620 where: short stacking energy: -190.216 Base-Backbone interact. energy: -0.199 local terms energy: -236.407539 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -831.585205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.585205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.585205 (E_RNA) where: Base-Base interactions energy: -473.224 where: short stacking energy: -188.349 Base-Backbone interact. energy: 0.995 local terms energy: -242.356428 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -812.922800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.922800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.122800 (E_RNA) where: Base-Base interactions energy: -477.265 where: short stacking energy: -196.791 Base-Backbone interact. energy: 0.633 local terms energy: -217.490782 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -713.656909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.656909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856909 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.369 local terms energy: -214.876846 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: -118.800 (S_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: 191 Temperature: 1.250000 Total energy: -704.352768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.352768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.752768 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -161.546 Base-Backbone interact. energy: -1.366 local terms energy: -184.036945 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -670.154791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.154791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554791 (E_RNA) where: Base-Base interactions energy: -367.810 where: short stacking energy: -147.719 Base-Backbone interact. energy: 0.377 local terms energy: -182.121265 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -661.563126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.563126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163126 (E_RNA) where: Base-Base interactions energy: -347.367 where: short stacking energy: -142.691 Base-Backbone interact. energy: 1.469 local terms energy: -193.265202 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -979.541082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.541082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.741082 (E_RNA) where: Base-Base interactions energy: -596.948 where: short stacking energy: -253.559 Base-Backbone interact. energy: -1.439 local terms energy: -262.353464 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -76.342 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -931.994621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.994621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.594621 (E_RNA) where: Base-Base interactions energy: -560.945 where: short stacking energy: -219.686 Base-Backbone interact. energy: -1.149 local terms energy: -247.500452 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -866.631700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.631700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.031700 (E_RNA) where: Base-Base interactions energy: -496.690 where: short stacking energy: -224.622 Base-Backbone interact. energy: 1.565 local terms energy: -250.906430 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -834.807948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.807948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.207948 (E_RNA) where: Base-Base interactions energy: -465.876 where: short stacking energy: -187.186 Base-Backbone interact. energy: -0.415 local terms energy: -247.917020 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -809.490283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.490283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.090283 (E_RNA) where: Base-Base interactions energy: -457.456 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.487 local terms energy: -229.146695 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -790.178482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.178482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.578482 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -169.751 Base-Backbone interact. energy: 1.413 local terms energy: -224.512493 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -707.399008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.399008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999008 (E_RNA) where: Base-Base interactions energy: -361.539 where: short stacking energy: -141.777 Base-Backbone interact. energy: 0.490 local terms energy: -223.950367 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -687.068594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.068594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.268594 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -149.428 Base-Backbone interact. energy: -1.760 local terms energy: -197.938650 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -694.000401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.000401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.200401 (E_RNA) where: Base-Base interactions energy: -377.901 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.382 local terms energy: -196.916738 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: -118.800 (S_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: -648.326965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.326965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.326965 (E_RNA) where: Base-Base interactions energy: -349.225 where: short stacking energy: -130.065 Base-Backbone interact. energy: -1.098 local terms energy: -181.003360 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: -117.000 (S_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: 193 Temperature: 0.900000 Total energy: -973.788381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.788381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.388381 (E_RNA) where: Base-Base interactions energy: -593.713 where: short stacking energy: -234.971 Base-Backbone interact. energy: -0.730 local terms energy: -256.944698 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -72.892 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -923.509999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.509999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.709999 (E_RNA) where: Base-Base interactions energy: -555.461 where: short stacking energy: -206.587 Base-Backbone interact. energy: -0.434 local terms energy: -248.815563 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -881.089000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.089000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.489000 (E_RNA) where: Base-Base interactions energy: -496.926 where: short stacking energy: -214.341 Base-Backbone interact. energy: 0.144 local terms energy: -263.707790 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -64.314 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -824.506652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.506652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.506652 (E_RNA) where: Base-Base interactions energy: -463.740 where: short stacking energy: -193.354 Base-Backbone interact. energy: -0.479 local terms energy: -243.287642 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: -117.000 (S_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: 193 Temperature: 1.100000 Total energy: -832.978183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.978183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.378183 (E_RNA) where: Base-Base interactions energy: -483.422 where: short stacking energy: -189.559 Base-Backbone interact. energy: -0.201 local terms energy: -228.755050 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -806.168119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.168119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.368119 (E_RNA) where: Base-Base interactions energy: -460.134 where: short stacking energy: -188.502 Base-Backbone interact. energy: -0.527 local terms energy: -226.707201 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -689.280417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.280417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080417 (E_RNA) where: Base-Base interactions energy: -361.324 where: short stacking energy: -161.711 Base-Backbone interact. energy: 0.818 local terms energy: -213.575133 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -57.394 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -705.006082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.006082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.406082 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -147.586 Base-Backbone interact. energy: 0.960 local terms energy: -199.923339 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -697.227054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.227054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627054 (E_RNA) where: Base-Base interactions energy: -361.572 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.002 local terms energy: -215.053193 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -659.730962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.730962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930962 (E_RNA) where: Base-Base interactions energy: -349.699 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.741 local terms energy: -190.491708 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: -118.800 (S_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: 194 Temperature: 0.900000 Total energy: -1011.719669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.719669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.119669 (E_RNA) where: Base-Base interactions energy: -625.033 where: short stacking energy: -247.133 Base-Backbone interact. energy: 1.651 local terms energy: -267.738430 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -80.231 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -926.211384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.211384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.811384 (E_RNA) where: Base-Base interactions energy: -543.467 where: short stacking energy: -202.994 Base-Backbone interact. energy: 0.723 local terms energy: -261.067794 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -859.492883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.492883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.892883 (E_RNA) where: Base-Base interactions energy: -489.403 where: short stacking energy: -210.166 Base-Backbone interact. energy: 1.222 local terms energy: -250.711308 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -831.544922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.544922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.944922 (E_RNA) where: Base-Base interactions energy: -462.138 where: short stacking energy: -200.849 Base-Backbone interact. energy: 0.540 local terms energy: -249.346585 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -813.242237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.242237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.442237 (E_RNA) where: Base-Base interactions energy: -457.160 where: short stacking energy: -204.085 Base-Backbone interact. energy: -0.913 local terms energy: -236.368542 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: -118.800 (S_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: 194 Temperature: 1.150000 Total energy: -826.474930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.474930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.274930 (E_RNA) where: Base-Base interactions energy: -462.837 where: short stacking energy: -200.672 Base-Backbone interact. energy: 2.597 local terms energy: -251.034282 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -705.445847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.445847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845847 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -145.912 Base-Backbone interact. energy: 0.090 local terms energy: -215.841609 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -690.364290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.364290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.964290 (E_RNA) where: Base-Base interactions energy: -374.210 where: short stacking energy: -161.335 Base-Backbone interact. energy: 0.971 local terms energy: -194.725362 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -660.996485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.996485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.196485 (E_RNA) where: Base-Base interactions energy: -349.708 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.693 local terms energy: -200.794981 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -669.010495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.010495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.210495 (E_RNA) where: Base-Base interactions energy: -349.694 where: short stacking energy: -140.422 Base-Backbone interact. energy: -0.442 local terms energy: -200.074763 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: -118.800 (S_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: 195 Temperature: 0.900000 Total energy: -999.572548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.572548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.172548 (E_RNA) where: Base-Base interactions energy: -613.175 where: short stacking energy: -238.473 Base-Backbone interact. energy: -0.496 local terms energy: -263.501226 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -75.091 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -937.890900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.890900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.290900 (E_RNA) where: Base-Base interactions energy: -564.107 where: short stacking energy: -215.884 Base-Backbone interact. energy: 0.094 local terms energy: -253.277474 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -868.918235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.918235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.318235 (E_RNA) where: Base-Base interactions energy: -511.326 where: short stacking energy: -209.768 Base-Backbone interact. energy: -0.294 local terms energy: -236.698299 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -840.224675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.224675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.624675 (E_RNA) where: Base-Base interactions energy: -482.149 where: short stacking energy: -211.578 Base-Backbone interact. energy: -0.308 local terms energy: -237.167840 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -804.819116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.819116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.419116 (E_RNA) where: Base-Base interactions energy: -453.539 where: short stacking energy: -187.080 Base-Backbone interact. energy: -0.306 local terms energy: -228.574747 where: bonds (distance) C4'-P energy: -50.965 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -57.740 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -795.875458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.875458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.475458 (E_RNA) where: Base-Base interactions energy: -445.053 where: short stacking energy: -191.445 Base-Backbone interact. energy: -1.067 local terms energy: -227.355023 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -708.061742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.061742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.061742 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -169.665 Base-Backbone interact. energy: 4.049 local terms energy: -198.858367 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: -117.000 (S_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: 195 Temperature: 1.250000 Total energy: -715.125853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.125853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125853 (E_RNA) where: Base-Base interactions energy: -407.593 where: short stacking energy: -167.921 Base-Backbone interact. energy: 0.367 local terms energy: -190.900742 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -666.518588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.518588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.518588 (E_RNA) where: Base-Base interactions energy: -350.146 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.372 local terms energy: -199.000869 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -680.062977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.062977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262977 (E_RNA) where: Base-Base interactions energy: -353.625 where: short stacking energy: -143.118 Base-Backbone interact. energy: -1.100 local terms energy: -206.537478 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: -118.800 (S_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: 196 Temperature: 0.900000 Total energy: -1002.892369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.892369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.292369 (E_RNA) where: Base-Base interactions energy: -620.705 where: short stacking energy: -223.344 Base-Backbone interact. energy: -1.782 local terms energy: -259.805939 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -72.539 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -941.396125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.396125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.796125 (E_RNA) where: Base-Base interactions energy: -552.212 where: short stacking energy: -222.764 Base-Backbone interact. energy: 3.543 local terms energy: -272.127467 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -67.281 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -862.756328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.756328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.356328 (E_RNA) where: Base-Base interactions energy: -497.849 where: short stacking energy: -219.929 Base-Backbone interact. energy: -0.515 local terms energy: -241.991727 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -830.860012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.860012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.060012 (E_RNA) where: Base-Base interactions energy: -465.971 where: short stacking energy: -205.526 Base-Backbone interact. energy: -0.779 local terms energy: -245.309596 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -817.460303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.460303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.060303 (E_RNA) where: Base-Base interactions energy: -480.105 where: short stacking energy: -195.639 Base-Backbone interact. energy: -0.563 local terms energy: -214.391971 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -809.043156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.043156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.243156 (E_RNA) where: Base-Base interactions energy: -463.485 where: short stacking energy: -183.173 Base-Backbone interact. energy: -0.619 local terms energy: -226.139073 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: -118.800 (S_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: 196 Temperature: 1.200000 Total energy: -746.350555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.350555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.750555 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -181.306 Base-Backbone interact. energy: 3.027 local terms energy: -208.758502 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -705.400107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.400107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.800107 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.547 local terms energy: -210.117502 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -693.675687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.675687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275687 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -137.806 Base-Backbone interact. energy: -0.674 local terms energy: -188.058496 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -675.265016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.265016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065016 (E_RNA) where: Base-Base interactions energy: -373.468 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.155 local terms energy: -186.442495 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -992.599677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.599677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.199677 (E_RNA) where: Base-Base interactions energy: -610.930 where: short stacking energy: -231.211 Base-Backbone interact. energy: -0.720 local terms energy: -258.549977 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -78.233 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -959.562996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.562996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.962996 (E_RNA) where: Base-Base interactions energy: -588.161 where: short stacking energy: -226.106 Base-Backbone interact. energy: 1.545 local terms energy: -252.346758 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -868.938131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.938131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.338131 (E_RNA) where: Base-Base interactions energy: -495.470 where: short stacking energy: -215.296 Base-Backbone interact. energy: 1.740 local terms energy: -254.608046 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: -120.600 (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: 197 Temperature: 1.050000 Total energy: -841.353586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.353586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.553586 (E_RNA) where: Base-Base interactions energy: -466.678 where: short stacking energy: -186.894 Base-Backbone interact. energy: -1.394 local terms energy: -254.481523 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: -118.800 (S_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: 197 Temperature: 1.100000 Total energy: -813.012157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.012157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.612157 (E_RNA) where: Base-Base interactions energy: -456.179 where: short stacking energy: -190.752 Base-Backbone interact. energy: -1.734 local terms energy: -232.698977 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -802.701739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.701739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.301739 (E_RNA) where: Base-Base interactions energy: -470.260 where: short stacking energy: -193.077 Base-Backbone interact. energy: -1.100 local terms energy: -208.941873 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -742.843587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.843587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.043587 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -170.073 Base-Backbone interact. energy: 0.799 local terms energy: -220.896930 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: -118.800 (S_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: 197 Temperature: 1.250000 Total energy: -696.303700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.303700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703700 (E_RNA) where: Base-Base interactions energy: -367.184 where: short stacking energy: -146.571 Base-Backbone interact. energy: 2.449 local terms energy: -210.968730 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -663.502758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.502758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.902758 (E_RNA) where: Base-Base interactions energy: -347.891 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.142 local terms energy: -194.869468 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -665.383294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.383294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983294 (E_RNA) where: Base-Base interactions energy: -360.947 where: short stacking energy: -146.176 Base-Backbone interact. energy: 4.514 local terms energy: -186.549475 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1005.924174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.924174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.524174 (E_RNA) where: Base-Base interactions energy: -597.781 where: short stacking energy: -234.502 Base-Backbone interact. energy: 0.607 local terms energy: -286.350329 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -58.574 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -979.888908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.888908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.488908 (E_RNA) where: Base-Base interactions energy: -587.718 where: short stacking energy: -228.973 Base-Backbone interact. energy: 0.763 local terms energy: -270.534889 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -865.332924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.332924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.932924 (E_RNA) where: Base-Base interactions energy: -512.775 where: short stacking energy: -206.450 Base-Backbone interact. energy: -2.145 local terms energy: -228.012648 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -854.002151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.002151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.602151 (E_RNA) where: Base-Base interactions energy: -472.699 where: short stacking energy: -195.645 Base-Backbone interact. energy: -1.125 local terms energy: -257.777446 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -810.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.910137 (E_RNA) where: Base-Base interactions energy: -473.301 where: short stacking energy: -189.999 Base-Backbone interact. energy: 4.022 local terms energy: -222.630944 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: -118.800 (S_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: 198 Temperature: 1.150000 Total energy: -786.946864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.946864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.146864 (E_RNA) where: Base-Base interactions energy: -447.642 where: short stacking energy: -190.400 Base-Backbone interact. energy: -0.625 local terms energy: -219.879867 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -60.880 Dist. restrs. and SS energy: -118.800 (S_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: 198 Temperature: 1.200000 Total energy: -759.406545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.406545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.606545 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.832 local terms energy: -213.048344 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: -118.800 (S_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: -715.644007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.644007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844007 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.831 local terms energy: -201.775210 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -655.424726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.424726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.024726 (E_RNA) where: Base-Base interactions energy: -348.517 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.744 local terms energy: -183.763718 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -647.105523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.105523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.305523 (E_RNA) where: Base-Base interactions energy: -357.892 where: short stacking energy: -140.069 Base-Backbone interact. energy: -1.396 local terms energy: -169.017771 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: -118.800 (S_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: 199 Temperature: 0.900000 Total energy: -994.125063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.125063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.725063 (E_RNA) where: Base-Base interactions energy: -594.174 where: short stacking energy: -242.826 Base-Backbone interact. energy: -0.788 local terms energy: -276.763238 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -79.680 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -942.936087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.936087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.536087 (E_RNA) where: Base-Base interactions energy: -557.060 where: short stacking energy: -230.047 Base-Backbone interact. energy: -1.120 local terms energy: -262.355871 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -65.932 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -841.913526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.913526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.313526 (E_RNA) where: Base-Base interactions energy: -484.533 where: short stacking energy: -201.595 Base-Backbone interact. energy: 1.290 local terms energy: -238.069886 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: -120.600 (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: 199 Temperature: 1.050000 Total energy: -829.661926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.661926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.061926 (E_RNA) where: Base-Base interactions energy: -468.876 where: short stacking energy: -204.809 Base-Backbone interact. energy: -1.113 local terms energy: -239.073256 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -813.419200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.419200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.619200 (E_RNA) where: Base-Base interactions energy: -467.095 where: short stacking energy: -202.820 Base-Backbone interact. energy: -0.399 local terms energy: -227.125166 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -795.358812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.358812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.358812 (E_RNA) where: Base-Base interactions energy: -457.310 where: short stacking energy: -183.608 Base-Backbone interact. energy: -0.998 local terms energy: -220.051191 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -762.136700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.136700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.736700 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.414 local terms energy: -205.816708 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -709.132980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.132980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132980 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.075 local terms energy: -196.036238 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: -117.000 (S_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: 199 Temperature: 1.300000 Total energy: -671.022031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.022031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622031 (E_RNA) where: Base-Base interactions energy: -359.964 where: short stacking energy: -161.847 Base-Backbone interact. energy: 1.363 local terms energy: -190.021670 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -651.234583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.234583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434583 (E_RNA) where: Base-Base interactions energy: -347.603 where: short stacking energy: -138.810 Base-Backbone interact. energy: 0.601 local terms energy: -185.432350 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: -118.800 (S_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: 200 Temperature: 0.900000 Total energy: -956.303423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.303423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.903423 (E_RNA) where: Base-Base interactions energy: -584.808 where: short stacking energy: -232.035 Base-Backbone interact. energy: -0.298 local terms energy: -248.797087 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -965.417827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.417827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.617827 (E_RNA) where: Base-Base interactions energy: -585.209 where: short stacking energy: -237.819 Base-Backbone interact. energy: 1.147 local terms energy: -262.555522 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -74.643 Dist. restrs. and SS energy: -118.800 (S_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: 200 Temperature: 1.000000 Total energy: -869.121492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.121492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.521492 (E_RNA) where: Base-Base interactions energy: -493.734 where: short stacking energy: -214.041 Base-Backbone interact. energy: -0.242 local terms energy: -254.545852 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -828.506698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.506698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.906698 (E_RNA) where: Base-Base interactions energy: -471.076 where: short stacking energy: -213.459 Base-Backbone interact. energy: -0.307 local terms energy: -236.524268 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -824.648389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.648389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.048389 (E_RNA) where: Base-Base interactions energy: -482.585 where: short stacking energy: -199.341 Base-Backbone interact. energy: -0.364 local terms energy: -221.099773 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -785.326617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.326617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.726617 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -163.601 Base-Backbone interact. energy: 2.027 local terms energy: -237.664507 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -765.889391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.889391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.889391 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.725 local terms energy: -233.956721 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: -117.000 (S_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: 200 Temperature: 1.250000 Total energy: -691.926573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.926573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926573 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -165.482 Base-Backbone interact. energy: 0.223 local terms energy: -195.040068 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -676.376790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.376790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776790 (E_RNA) where: Base-Base interactions energy: -385.980 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.445 local terms energy: -169.352000 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -657.228327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.228327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.228327 (E_RNA) where: Base-Base interactions energy: -337.044 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.859 local terms energy: -202.326129 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: -117.000 (S_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: 201 Temperature: 0.900000 Total energy: -972.281678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.281678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.681678 (E_RNA) where: Base-Base interactions energy: -592.625 where: short stacking energy: -224.570 Base-Backbone interact. energy: -0.441 local terms energy: -258.615701 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -951.537974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.537974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.137974 (E_RNA) where: Base-Base interactions energy: -556.085 where: short stacking energy: -244.444 Base-Backbone interact. energy: -0.330 local terms energy: -272.723074 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -863.342615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.342615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.942615 (E_RNA) where: Base-Base interactions energy: -494.915 where: short stacking energy: -209.586 Base-Backbone interact. energy: -1.317 local terms energy: -244.710601 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -860.423129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.423129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.823129 (E_RNA) where: Base-Base interactions energy: -509.715 where: short stacking energy: -214.051 Base-Backbone interact. energy: 0.804 local terms energy: -230.912164 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -67.842 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -796.733430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.733430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.333430 (E_RNA) where: Base-Base interactions energy: -458.687 where: short stacking energy: -192.006 Base-Backbone interact. energy: -0.963 local terms energy: -223.683880 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -776.375166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.375166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.375166 (E_RNA) where: Base-Base interactions energy: -449.129 where: short stacking energy: -185.393 Base-Backbone interact. energy: 1.014 local terms energy: -211.259485 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -743.634766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.634766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.234766 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -162.295 Base-Backbone interact. energy: -1.053 local terms energy: -209.836015 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -694.163628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.163628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.563628 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.601 local terms energy: -202.473469 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -667.979151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.979151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.579151 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -134.754 Base-Backbone interact. energy: 4.496 local terms energy: -177.772116 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -662.336938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.336938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.536938 (E_RNA) where: Base-Base interactions energy: -370.264 where: short stacking energy: -146.089 Base-Backbone interact. energy: 0.660 local terms energy: -173.933209 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: -118.800 (S_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: -985.142309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.142309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.742309 (E_RNA) where: Base-Base interactions energy: -593.291 where: short stacking energy: -214.199 Base-Backbone interact. energy: -0.245 local terms energy: -269.206533 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -958.358649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.358649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.558649 (E_RNA) where: Base-Base interactions energy: -566.403 where: short stacking energy: -246.633 Base-Backbone interact. energy: -0.718 local terms energy: -272.437783 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -80.571 Dist. restrs. and SS energy: -118.800 (S_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: 202 Temperature: 1.000000 Total energy: -895.968888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.968888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.368888 (E_RNA) where: Base-Base interactions energy: -526.434 where: short stacking energy: -231.999 Base-Backbone interact. energy: 1.509 local terms energy: -250.443363 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -856.309564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.309564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.909564 (E_RNA) where: Base-Base interactions energy: -482.067 where: short stacking energy: -209.705 Base-Backbone interact. energy: -0.199 local terms energy: -251.643238 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -62.486 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -804.649590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.649590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.849590 (E_RNA) where: Base-Base interactions energy: -454.018 where: short stacking energy: -193.233 Base-Backbone interact. energy: 1.549 local terms energy: -233.381170 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -761.159621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.159621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.759621 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.985 local terms energy: -212.111292 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -770.360437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.360437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.960437 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -169.855 Base-Backbone interact. energy: 0.322 local terms energy: -204.537479 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -673.939999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.939999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539999 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -152.496 Base-Backbone interact. energy: 1.598 local terms energy: -194.084357 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -672.427237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.427237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027237 (E_RNA) where: Base-Base interactions energy: -344.370 where: short stacking energy: -134.059 Base-Backbone interact. energy: -1.695 local terms energy: -203.962238 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -682.066153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.066153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.066153 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.753 local terms energy: -180.529174 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: -117.000 (S_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: -984.480515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.480515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.880515 (E_RNA) where: Base-Base interactions energy: -605.566 where: short stacking energy: -224.160 Base-Backbone interact. energy: 2.867 local terms energy: -261.181779 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -966.493607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.493607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.093607 (E_RNA) where: Base-Base interactions energy: -565.509 where: short stacking energy: -237.615 Base-Backbone interact. energy: -1.245 local terms energy: -277.339303 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -80.773 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -897.966278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.966278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.566278 (E_RNA) where: Base-Base interactions energy: -524.055 where: short stacking energy: -222.355 Base-Backbone interact. energy: -0.189 local terms energy: -251.322399 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -65.246 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -877.816654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.816654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.416654 (E_RNA) where: Base-Base interactions energy: -516.091 where: short stacking energy: -214.545 Base-Backbone interact. energy: 0.163 local terms energy: -239.488271 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -819.198470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.198470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.598470 (E_RNA) where: Base-Base interactions energy: -477.743 where: short stacking energy: -188.741 Base-Backbone interact. energy: -0.803 local terms energy: -220.053009 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -800.943117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.943117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.943117 (E_RNA) where: Base-Base interactions energy: -445.753 where: short stacking energy: -170.134 Base-Backbone interact. energy: -1.035 local terms energy: -237.155267 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -758.184935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.184935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.384935 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -182.636 Base-Backbone interact. energy: 0.388 local terms energy: -210.476648 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: -118.800 (S_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: -672.989986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.989986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.389986 (E_RNA) where: Base-Base interactions energy: -363.382 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.813 local terms energy: -188.195012 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -686.535466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.535466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135466 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.606 local terms energy: -193.100522 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -665.735836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.735836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.135836 (E_RNA) where: Base-Base interactions energy: -367.520 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.627 local terms energy: -176.988855 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -970.997733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.997733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.197733 (E_RNA) where: Base-Base interactions energy: -571.223 where: short stacking energy: -225.071 Base-Backbone interact. energy: -0.568 local terms energy: -280.407162 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: -118.800 (S_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: 204 Temperature: 0.950000 Total energy: -972.882685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.882685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.082685 (E_RNA) where: Base-Base interactions energy: -593.109 where: short stacking energy: -229.143 Base-Backbone interact. energy: -1.167 local terms energy: -259.807018 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: -118.800 (S_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: 204 Temperature: 1.000000 Total energy: -899.611679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.611679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.011679 (E_RNA) where: Base-Base interactions energy: -527.221 where: short stacking energy: -215.735 Base-Backbone interact. energy: -0.376 local terms energy: -251.414310 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -68.798 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -897.664204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.664204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.064204 (E_RNA) where: Base-Base interactions energy: -536.352 where: short stacking energy: -208.397 Base-Backbone interact. energy: -0.937 local terms energy: -239.774838 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -820.345587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.345587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.745587 (E_RNA) where: Base-Base interactions energy: -464.308 where: short stacking energy: -180.748 Base-Backbone interact. energy: -1.515 local terms energy: -233.922792 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -792.414970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.414970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.414970 (E_RNA) where: Base-Base interactions energy: -465.217 where: short stacking energy: -186.857 Base-Backbone interact. energy: -0.777 local terms energy: -209.420909 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -781.211515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.211515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.611515 (E_RNA) where: Base-Base interactions energy: -443.191 where: short stacking energy: -182.478 Base-Backbone interact. energy: -1.033 local terms energy: -216.387635 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: -120.600 (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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -693.149834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.149834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349834 (E_RNA) where: Base-Base interactions energy: -374.144 where: short stacking energy: -150.468 Base-Backbone interact. energy: -1.622 local terms energy: -198.584322 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: -118.800 (S_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: 204 Temperature: 1.300000 Total energy: -666.039460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.039460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.439460 (E_RNA) where: Base-Base interactions energy: -350.107 where: short stacking energy: -137.586 Base-Backbone interact. energy: -2.677 local terms energy: -192.654777 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -649.471783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.471783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671783 (E_RNA) where: Base-Base interactions energy: -345.541 where: short stacking energy: -134.014 Base-Backbone interact. energy: -1.249 local terms energy: -183.881965 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: -118.800 (S_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: 205 Temperature: 0.900000 Total energy: -965.825234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.825234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.025234 (E_RNA) where: Base-Base interactions energy: -580.227 where: short stacking energy: -241.977 Base-Backbone interact. energy: 0.693 local terms energy: -267.491368 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -77.072 Dist. restrs. and SS energy: -118.800 (S_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: 205 Temperature: 0.950000 Total energy: -977.372955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.372955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.772955 (E_RNA) where: Base-Base interactions energy: -608.483 where: short stacking energy: -221.277 Base-Backbone interact. energy: 0.888 local terms energy: -249.177595 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -64.875 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -874.487182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.487182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.087182 (E_RNA) where: Base-Base interactions energy: -495.882 where: short stacking energy: -212.876 Base-Backbone interact. energy: 1.996 local terms energy: -258.200851 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -926.600094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.600094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.000094 (E_RNA) where: Base-Base interactions energy: -538.019 where: short stacking energy: -237.754 Base-Backbone interact. energy: 1.034 local terms energy: -269.015378 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -795.110880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.110880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.310880 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.400 local terms energy: -243.645498 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -794.108902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.108902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.108902 (E_RNA) where: Base-Base interactions energy: -461.268 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.537 local terms energy: -215.303394 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -749.954239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.954239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.554239 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -176.994 Base-Backbone interact. energy: 0.349 local terms energy: -214.000139 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -705.777891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.777891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377891 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -154.699 Base-Backbone interact. energy: 2.111 local terms energy: -181.167861 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -670.083916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.083916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.083916 (E_RNA) where: Base-Base interactions energy: -335.336 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.443 local terms energy: -217.305835 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -669.907333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.907333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.107333 (E_RNA) where: Base-Base interactions energy: -365.442 where: short stacking energy: -145.706 Base-Backbone interact. energy: 0.024 local terms energy: -185.689291 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: -118.800 (S_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: -982.708107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.708107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.308107 (E_RNA) where: Base-Base interactions energy: -612.791 where: short stacking energy: -245.236 Base-Backbone interact. energy: -0.610 local terms energy: -246.907047 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -976.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.289753 (E_RNA) where: Base-Base interactions energy: -591.351 where: short stacking energy: -229.310 Base-Backbone interact. energy: -0.098 local terms energy: -262.841276 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -952.655808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.655808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.055808 (E_RNA) where: Base-Base interactions energy: -566.498 where: short stacking energy: -212.767 Base-Backbone interact. energy: 0.136 local terms energy: -265.693973 where: bonds (distance) C4'-P energy: -54.486 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: -120.600 (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: 206 Temperature: 1.050000 Total energy: -855.032048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.032048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.232048 (E_RNA) where: Base-Base interactions energy: -507.186 where: short stacking energy: -185.562 Base-Backbone interact. energy: -0.605 local terms energy: -228.441278 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -57.190 Dist. restrs. and SS energy: -118.800 (S_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: 206 Temperature: 1.100000 Total energy: -817.226038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.226038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.826038 (E_RNA) where: Base-Base interactions energy: -469.440 where: short stacking energy: -193.982 Base-Backbone interact. energy: 1.075 local terms energy: -226.460592 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -799.550783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.550783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.750783 (E_RNA) where: Base-Base interactions energy: -461.538 where: short stacking energy: -183.734 Base-Backbone interact. energy: 1.432 local terms energy: -220.645036 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -785.128297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.128297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.328297 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -186.409 Base-Backbone interact. energy: -2.552 local terms energy: -216.775795 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: -118.800 (S_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: 206 Temperature: 1.250000 Total energy: -707.668488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.668488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868488 (E_RNA) where: Base-Base interactions energy: -392.309 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.107 local terms energy: -196.453201 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -659.337383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.337383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.937383 (E_RNA) where: Base-Base interactions energy: -341.933 where: short stacking energy: -132.261 Base-Backbone interact. energy: 0.260 local terms energy: -195.264463 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -672.370777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.370777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.570777 (E_RNA) where: Base-Base interactions energy: -354.414 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.628 local terms energy: -198.528558 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: -118.800 (S_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: -1011.609273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.609273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.009273 (E_RNA) where: Base-Base interactions energy: -629.609 where: short stacking energy: -239.319 Base-Backbone interact. energy: -0.878 local terms energy: -260.522576 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -971.507463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.507463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.907463 (E_RNA) where: Base-Base interactions energy: -588.563 where: short stacking energy: -241.045 Base-Backbone interact. energy: -0.373 local terms energy: -261.971273 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -72.404 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -935.758479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.758479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.958479 (E_RNA) where: Base-Base interactions energy: -569.289 where: short stacking energy: -219.197 Base-Backbone interact. energy: 0.208 local terms energy: -247.878042 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: -118.800 (S_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: -860.840457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.840457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.240457 (E_RNA) where: Base-Base interactions energy: -499.345 where: short stacking energy: -201.707 Base-Backbone interact. energy: -1.301 local terms energy: -239.595306 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -823.503383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.503383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.903383 (E_RNA) where: Base-Base interactions energy: -476.054 where: short stacking energy: -202.875 Base-Backbone interact. energy: 0.555 local terms energy: -227.403642 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -803.169502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.169502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.569502 (E_RNA) where: Base-Base interactions energy: -452.550 where: short stacking energy: -180.299 Base-Backbone interact. energy: -0.814 local terms energy: -229.205625 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -773.938182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.938182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.938182 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -178.815 Base-Backbone interact. energy: 0.319 local terms energy: -223.434363 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: -117.000 (S_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: 207 Temperature: 1.250000 Total energy: -695.813613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.813613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813613 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -152.331 Base-Backbone interact. energy: -1.082 local terms energy: -206.587012 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -676.004335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.004335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.404335 (E_RNA) where: Base-Base interactions energy: -367.316 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.290 local terms energy: -187.798641 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -679.198265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.198265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598265 (E_RNA) where: Base-Base interactions energy: -369.384 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.820 local terms energy: -188.394719 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: -120.600 (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: 208 Temperature: 0.900000 Total energy: -1005.608322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.608322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.808322 (E_RNA) where: Base-Base interactions energy: -639.324 where: short stacking energy: -232.733 Base-Backbone interact. energy: -0.493 local terms energy: -246.991349 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -952.128063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.128063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.728063 (E_RNA) where: Base-Base interactions energy: -586.259 where: short stacking energy: -226.318 Base-Backbone interact. energy: -0.079 local terms energy: -243.389823 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -945.328482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.528482 (E_RNA) where: Base-Base interactions energy: -567.276 where: short stacking energy: -226.489 Base-Backbone interact. energy: 0.089 local terms energy: -259.341616 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -59.124 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: -118.800 (S_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: -844.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.293984 (E_RNA) where: Base-Base interactions energy: -493.792 where: short stacking energy: -205.184 Base-Backbone interact. energy: -0.499 local terms energy: -231.002987 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -827.440154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.440154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.040154 (E_RNA) where: Base-Base interactions energy: -480.561 where: short stacking energy: -185.241 Base-Backbone interact. energy: 1.086 local terms energy: -225.565686 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -811.766907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.766907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.366907 (E_RNA) where: Base-Base interactions energy: -475.839 where: short stacking energy: -198.153 Base-Backbone interact. energy: -0.464 local terms energy: -213.063736 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -785.128643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.128643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.128643 (E_RNA) where: Base-Base interactions energy: -425.783 where: short stacking energy: -183.544 Base-Backbone interact. energy: -0.969 local terms energy: -241.376044 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -688.019935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.019935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219935 (E_RNA) where: Base-Base interactions energy: -378.101 where: short stacking energy: -149.593 Base-Backbone interact. energy: -1.588 local terms energy: -189.531038 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: -118.800 (S_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: 208 Temperature: 1.300000 Total energy: -673.130107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.130107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.330107 (E_RNA) where: Base-Base interactions energy: -364.622 where: short stacking energy: -149.255 Base-Backbone interact. energy: 0.035 local terms energy: -198.743844 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -670.569284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.569284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.769284 (E_RNA) where: Base-Base interactions energy: -340.423 where: short stacking energy: -146.370 Base-Backbone interact. energy: 0.870 local terms energy: -221.216221 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: -109.800 (S_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: 209 Temperature: 0.900000 Total energy: -983.525206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.525206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.925206 (E_RNA) where: Base-Base interactions energy: -597.291 where: short stacking energy: -214.680 Base-Backbone interact. energy: 1.179 local terms energy: -266.813356 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -975.813061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.813061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.413061 (E_RNA) where: Base-Base interactions energy: -569.430 where: short stacking energy: -236.316 Base-Backbone interact. energy: -0.942 local terms energy: -283.041017 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -84.237 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -954.638096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.638096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.838096 (E_RNA) where: Base-Base interactions energy: -583.161 where: short stacking energy: -233.165 Base-Backbone interact. energy: -0.656 local terms energy: -252.020850 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -862.242660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.242660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.842660 (E_RNA) where: Base-Base interactions energy: -494.391 where: short stacking energy: -187.950 Base-Backbone interact. energy: -0.781 local terms energy: -244.671307 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -829.127295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.127295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.527295 (E_RNA) where: Base-Base interactions energy: -472.439 where: short stacking energy: -181.893 Base-Backbone interact. energy: -1.081 local terms energy: -235.007315 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -55.026 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -785.769845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.769845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.169845 (E_RNA) where: Base-Base interactions energy: -447.908 where: short stacking energy: -183.022 Base-Backbone interact. energy: 3.540 local terms energy: -220.801566 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -761.414530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.414530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.014530 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -181.930 Base-Backbone interact. energy: -0.767 local terms energy: -200.631339 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -685.214408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.214408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014408 (E_RNA) where: Base-Base interactions energy: -366.886 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.396 local terms energy: -202.732078 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: -115.200 (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: 209 Temperature: 1.300000 Total energy: -672.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.092095 (E_RNA) where: Base-Base interactions energy: -355.170 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.599 local terms energy: -199.322970 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -646.382669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.382669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.782669 (E_RNA) where: Base-Base interactions energy: -339.783 where: short stacking energy: -128.379 Base-Backbone interact. energy: -1.512 local terms energy: -184.487444 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: -120.600 (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: 210 Temperature: 0.900000 Total energy: -989.408628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.408628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.608628 (E_RNA) where: Base-Base interactions energy: -610.188 where: short stacking energy: -208.020 Base-Backbone interact. energy: -1.166 local terms energy: -259.254525 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -63.713 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -943.407301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.407301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.807301 (E_RNA) where: Base-Base interactions energy: -560.788 where: short stacking energy: -223.254 Base-Backbone interact. energy: -0.666 local terms energy: -261.353394 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -924.025664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.025664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.225664 (E_RNA) where: Base-Base interactions energy: -561.549 where: short stacking energy: -222.937 Base-Backbone interact. energy: -1.408 local terms energy: -242.267954 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -848.104714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.104714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.704714 (E_RNA) where: Base-Base interactions energy: -499.827 where: short stacking energy: -202.072 Base-Backbone interact. energy: 0.573 local terms energy: -226.451400 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -825.531786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.531786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.931786 (E_RNA) where: Base-Base interactions energy: -456.522 where: short stacking energy: -185.213 Base-Backbone interact. energy: 0.314 local terms energy: -248.723687 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -797.591625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.591625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.191625 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -195.566 Base-Backbone interact. energy: 0.077 local terms energy: -228.516948 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -686.956225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.956225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.156225 (E_RNA) where: Base-Base interactions energy: -365.138 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.596 local terms energy: -202.422659 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: -118.800 (S_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: 210 Temperature: 1.250000 Total energy: -732.611305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.611305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011305 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.172 local terms energy: -210.222873 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -670.305626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.305626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.705626 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.133 local terms energy: -170.418067 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -663.963411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.963411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.763411 (E_RNA) where: Base-Base interactions energy: -369.035 where: short stacking energy: -140.909 Base-Backbone interact. energy: -1.611 local terms energy: -178.117795 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1004.727283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.727283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.327283 (E_RNA) where: Base-Base interactions energy: -619.741 where: short stacking energy: -230.432 Base-Backbone interact. energy: 0.183 local terms energy: -262.769582 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -939.048820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.048820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.248820 (E_RNA) where: Base-Base interactions energy: -558.608 where: short stacking energy: -211.733 Base-Backbone interact. energy: -0.994 local terms energy: -260.647449 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -908.541483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.541483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.941483 (E_RNA) where: Base-Base interactions energy: -520.988 where: short stacking energy: -231.705 Base-Backbone interact. energy: -1.020 local terms energy: -265.933583 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -73.950 Dist. restrs. and SS energy: -120.600 (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: 211 Temperature: 1.050000 Total energy: -856.619789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.619789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.019789 (E_RNA) where: Base-Base interactions energy: -492.647 where: short stacking energy: -214.578 Base-Backbone interact. energy: -0.560 local terms energy: -242.812021 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -817.739857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.739857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.139857 (E_RNA) where: Base-Base interactions energy: -456.308 where: short stacking energy: -175.714 Base-Backbone interact. energy: 0.141 local terms energy: -240.971968 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -789.208262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.208262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.008262 (E_RNA) where: Base-Base interactions energy: -454.526 where: short stacking energy: -196.335 Base-Backbone interact. energy: -0.620 local terms energy: -218.861801 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -728.814685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.814685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.214685 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -149.553 Base-Backbone interact. energy: 0.365 local terms energy: -208.237219 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: -120.600 (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: 211 Temperature: 1.250000 Total energy: -778.333850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.333850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.533850 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -174.442 Base-Backbone interact. energy: 0.584 local terms energy: -220.652536 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -670.010893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.010893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.410893 (E_RNA) where: Base-Base interactions energy: -361.461 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.239 local terms energy: -187.710545 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -666.755503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.755503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.955503 (E_RNA) where: Base-Base interactions energy: -353.486 where: short stacking energy: -130.061 Base-Backbone interact. energy: 1.964 local terms energy: -196.433061 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -990.322710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.322710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.922710 (E_RNA) where: Base-Base interactions energy: -616.115 where: short stacking energy: -228.730 Base-Backbone interact. energy: -2.771 local terms energy: -249.036065 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -963.990747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.990747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.590747 (E_RNA) where: Base-Base interactions energy: -563.015 where: short stacking energy: -232.432 Base-Backbone interact. energy: -2.306 local terms energy: -276.270383 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -83.426 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -934.072948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.072948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.472948 (E_RNA) where: Base-Base interactions energy: -546.561 where: short stacking energy: -223.949 Base-Backbone interact. energy: -0.357 local terms energy: -266.554889 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -73.872 Dist. restrs. and SS energy: -120.600 (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: 212 Temperature: 1.050000 Total energy: -821.857203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.857203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.257203 (E_RNA) where: Base-Base interactions energy: -482.832 where: short stacking energy: -192.756 Base-Backbone interact. energy: -0.634 local terms energy: -217.791252 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -824.695142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.695142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.095142 (E_RNA) where: Base-Base interactions energy: -462.040 where: short stacking energy: -197.830 Base-Backbone interact. energy: -1.411 local terms energy: -240.643898 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -804.565450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.565450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.565450 (E_RNA) where: Base-Base interactions energy: -453.844 where: short stacking energy: -200.639 Base-Backbone interact. energy: 0.052 local terms energy: -233.773273 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: -117.000 (S_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: 212 Temperature: 1.200000 Total energy: -781.161011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.161011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.161011 (E_RNA) where: Base-Base interactions energy: -472.392 where: short stacking energy: -186.257 Base-Backbone interact. energy: -0.538 local terms energy: -191.231072 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -695.117154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.117154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317154 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -144.626 Base-Backbone interact. energy: 2.433 local terms energy: -195.062331 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: -118.800 (S_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: 212 Temperature: 1.300000 Total energy: -682.171176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.171176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371176 (E_RNA) where: Base-Base interactions energy: -358.539 where: short stacking energy: -143.262 Base-Backbone interact. energy: 1.548 local terms energy: -206.381017 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -667.525938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.525938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.725938 (E_RNA) where: Base-Base interactions energy: -343.534 where: short stacking energy: -137.714 Base-Backbone interact. energy: -0.057 local terms energy: -205.135033 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: -118.800 (S_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: 213 Temperature: 0.900000 Total energy: -1004.000784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.000784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.400784 (E_RNA) where: Base-Base interactions energy: -612.264 where: short stacking energy: -232.639 Base-Backbone interact. energy: -1.004 local terms energy: -270.132378 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -67.484 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -956.311711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.311711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.911711 (E_RNA) where: Base-Base interactions energy: -564.610 where: short stacking energy: -240.782 Base-Backbone interact. energy: -0.816 local terms energy: -268.485258 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -76.568 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -919.497295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.497295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.097295 (E_RNA) where: Base-Base interactions energy: -539.791 where: short stacking energy: -222.377 Base-Backbone interact. energy: 1.011 local terms energy: -258.317015 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -840.627998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.627998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.027998 (E_RNA) where: Base-Base interactions energy: -482.909 where: short stacking energy: -210.495 Base-Backbone interact. energy: 1.125 local terms energy: -238.244447 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -812.305425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.305425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.705425 (E_RNA) where: Base-Base interactions energy: -463.937 where: short stacking energy: -198.573 Base-Backbone interact. energy: -1.849 local terms energy: -225.919547 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -825.184475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.184475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.984475 (E_RNA) where: Base-Base interactions energy: -474.784 where: short stacking energy: -199.006 Base-Backbone interact. energy: -1.125 local terms energy: -234.075704 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -775.078570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.078570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.678570 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -177.763 Base-Backbone interact. energy: -0.326 local terms energy: -222.673068 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -706.874261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.874261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474261 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -149.366 Base-Backbone interact. energy: 1.479 local terms energy: -204.974520 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -680.897809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.897809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.897809 (E_RNA) where: Base-Base interactions energy: -374.613 where: short stacking energy: -138.485 Base-Backbone interact. energy: 0.422 local terms energy: -189.706769 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -664.383157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.383157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583157 (E_RNA) where: Base-Base interactions energy: -355.050 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.919 local terms energy: -189.614662 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: -118.800 (S_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: 214 Temperature: 0.900000 Total energy: -974.940798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.940798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.540798 (E_RNA) where: Base-Base interactions energy: -577.602 where: short stacking energy: -232.104 Base-Backbone interact. energy: -1.232 local terms energy: -273.707685 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -987.355766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.355766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.555766 (E_RNA) where: Base-Base interactions energy: -626.735 where: short stacking energy: -236.924 Base-Backbone interact. energy: -0.266 local terms energy: -241.554330 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -900.473224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.473224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.473224 (E_RNA) where: Base-Base interactions energy: -535.145 where: short stacking energy: -224.930 Base-Backbone interact. energy: -0.601 local terms energy: -247.727023 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -842.695685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.695685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.895685 (E_RNA) where: Base-Base interactions energy: -473.855 where: short stacking energy: -201.243 Base-Backbone interact. energy: 1.863 local terms energy: -251.903392 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -71.274 Dist. restrs. and SS energy: -118.800 (S_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: 214 Temperature: 1.100000 Total energy: -805.313115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.313115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.913115 (E_RNA) where: Base-Base interactions energy: -465.509 where: short stacking energy: -209.526 Base-Backbone interact. energy: -0.333 local terms energy: -217.070915 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -790.282273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.282273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.882273 (E_RNA) where: Base-Base interactions energy: -453.875 where: short stacking energy: -191.335 Base-Backbone interact. energy: 0.159 local terms energy: -214.166614 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -763.733665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.733665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.933665 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.248 local terms energy: -203.124991 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: -118.800 (S_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: 214 Temperature: 1.250000 Total energy: -734.946559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.946559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.946559 (E_RNA) where: Base-Base interactions energy: -396.053 where: short stacking energy: -162.657 Base-Backbone interact. energy: 0.138 local terms energy: -222.031092 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: -117.000 (S_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: 214 Temperature: 1.300000 Total energy: -698.081784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.081784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081784 (E_RNA) where: Base-Base interactions energy: -379.435 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.335 local terms energy: -201.312115 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -649.958520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.958520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358520 (E_RNA) where: Base-Base interactions energy: -350.948 where: short stacking energy: -147.070 Base-Backbone interact. energy: 0.423 local terms energy: -178.833747 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -972.223418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.223418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.823418 (E_RNA) where: Base-Base interactions energy: -575.246 where: short stacking energy: -242.632 Base-Backbone interact. energy: -0.092 local terms energy: -274.485235 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -996.026368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.026368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.426368 (E_RNA) where: Base-Base interactions energy: -628.305 where: short stacking energy: -232.730 Base-Backbone interact. energy: -0.678 local terms energy: -246.443845 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -67.787 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -906.547133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.547133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.147133 (E_RNA) where: Base-Base interactions energy: -525.206 where: short stacking energy: -218.623 Base-Backbone interact. energy: -1.073 local terms energy: -257.868203 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -869.565050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.565050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.965050 (E_RNA) where: Base-Base interactions energy: -498.761 where: short stacking energy: -218.488 Base-Backbone interact. energy: -0.674 local terms energy: -249.530370 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -791.771341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.771341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.371341 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -181.899 Base-Backbone interact. energy: 1.441 local terms energy: -229.279355 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -809.875884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.875884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.275884 (E_RNA) where: Base-Base interactions energy: -477.743 where: short stacking energy: -203.194 Base-Backbone interact. energy: -0.580 local terms energy: -219.952641 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -798.043708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.043708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.043708 (E_RNA) where: Base-Base interactions energy: -456.975 where: short stacking energy: -210.409 Base-Backbone interact. energy: -0.335 local terms energy: -223.734076 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -702.833565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.833565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433565 (E_RNA) where: Base-Base interactions energy: -385.749 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.345 local terms energy: -194.339952 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -677.654369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.654369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654369 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -139.366 Base-Backbone interact. energy: -1.674 local terms energy: -206.013437 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -645.255160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.255160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.255160 (E_RNA) where: Base-Base interactions energy: -333.579 where: short stacking energy: -138.817 Base-Backbone interact. energy: 0.138 local terms energy: -194.814279 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1000.078784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.078784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.478784 (E_RNA) where: Base-Base interactions energy: -609.136 where: short stacking energy: -245.624 Base-Backbone interact. energy: -0.741 local terms energy: -269.602217 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -76.134 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -962.388493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.388493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.788493 (E_RNA) where: Base-Base interactions energy: -569.350 where: short stacking energy: -221.522 Base-Backbone interact. energy: -0.169 local terms energy: -272.269252 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -933.103672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.103672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.303673 (E_RNA) where: Base-Base interactions energy: -542.941 where: short stacking energy: -207.137 Base-Backbone interact. energy: -1.319 local terms energy: -270.043171 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -865.989384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.989384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.989384 (E_RNA) where: Base-Base interactions energy: -504.530 where: short stacking energy: -213.497 Base-Backbone interact. energy: -2.096 local terms energy: -242.363700 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -795.988086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.988086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.188086 (E_RNA) where: Base-Base interactions energy: -444.781 where: short stacking energy: -178.060 Base-Backbone interact. energy: 2.456 local terms energy: -234.862830 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -764.936059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.936059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.336059 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.973 local terms energy: -209.416824 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -779.760861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.760861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.360861 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -196.614 Base-Backbone interact. energy: 1.383 local terms energy: -216.970755 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -681.441027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.441027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241027 (E_RNA) where: Base-Base interactions energy: -360.009 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.507 local terms energy: -205.724571 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -676.610653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.610653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010653 (E_RNA) where: Base-Base interactions energy: -363.240 where: short stacking energy: -139.227 Base-Backbone interact. energy: -0.075 local terms energy: -192.694829 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -677.507482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.507482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707482 (E_RNA) where: Base-Base interactions energy: -375.239 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.250 local terms energy: -183.219017 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -984.224295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.224295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.624295 (E_RNA) where: Base-Base interactions energy: -607.981 where: short stacking energy: -238.025 Base-Backbone interact. energy: 2.751 local terms energy: -258.394043 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -948.614707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.614707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.014707 (E_RNA) where: Base-Base interactions energy: -568.535 where: short stacking energy: -218.340 Base-Backbone interact. energy: -0.502 local terms energy: -258.977426 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -64.871 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -944.965897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.965897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.365897 (E_RNA) where: Base-Base interactions energy: -556.194 where: short stacking energy: -211.138 Base-Backbone interact. energy: -0.361 local terms energy: -267.811305 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -845.177734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.177734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.777734 (E_RNA) where: Base-Base interactions energy: -484.162 where: short stacking energy: -209.782 Base-Backbone interact. energy: 1.780 local terms energy: -240.396436 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -855.905708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.905708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.505708 (E_RNA) where: Base-Base interactions energy: -497.208 where: short stacking energy: -202.376 Base-Backbone interact. energy: -0.740 local terms energy: -235.557786 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -775.188752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.188752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.188752 (E_RNA) where: Base-Base interactions energy: -442.344 where: short stacking energy: -186.032 Base-Backbone interact. energy: -1.319 local terms energy: -214.526006 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -770.168444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.168444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.768444 (E_RNA) where: Base-Base interactions energy: -447.449 where: short stacking energy: -196.994 Base-Backbone interact. energy: -0.655 local terms energy: -199.664192 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -660.902784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.902784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.302784 (E_RNA) where: Base-Base interactions energy: -343.427 where: short stacking energy: -130.501 Base-Backbone interact. energy: -0.501 local terms energy: -196.374705 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -686.949391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.949391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.349391 (E_RNA) where: Base-Base interactions energy: -367.581 where: short stacking energy: -158.749 Base-Backbone interact. energy: -1.331 local terms energy: -197.436882 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -662.929023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.929023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.729023 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -145.595 Base-Backbone interact. energy: 0.583 local terms energy: -184.055087 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -979.627566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.627566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.227566 (E_RNA) where: Base-Base interactions energy: -600.003 where: short stacking energy: -239.872 Base-Backbone interact. energy: -0.287 local terms energy: -256.937049 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -69.126 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -975.111724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.111724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.311724 (E_RNA) where: Base-Base interactions energy: -599.293 where: short stacking energy: -235.659 Base-Backbone interact. energy: -0.867 local terms energy: -256.151276 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: -118.800 (S_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: 218 Temperature: 1.000000 Total energy: -879.057619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.057619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.257619 (E_RNA) where: Base-Base interactions energy: -518.092 where: short stacking energy: -213.670 Base-Backbone interact. energy: -0.093 local terms energy: -242.072466 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -61.650 Dist. restrs. and SS energy: -118.800 (S_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: 218 Temperature: 1.050000 Total energy: -905.199574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.199574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.799574 (E_RNA) where: Base-Base interactions energy: -541.313 where: short stacking energy: -194.981 Base-Backbone interact. energy: -0.305 local terms energy: -241.181400 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -817.288285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.288285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.688285 (E_RNA) where: Base-Base interactions energy: -463.548 where: short stacking energy: -182.192 Base-Backbone interact. energy: -0.264 local terms energy: -232.876487 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -55.725 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -805.554977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.554977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.954977 (E_RNA) where: Base-Base interactions energy: -477.021 where: short stacking energy: -190.193 Base-Backbone interact. energy: 0.892 local terms energy: -208.825724 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -750.697425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.697425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.297425 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.589 local terms energy: -210.905342 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -661.168758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.168758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.568758 (E_RNA) where: Base-Base interactions energy: -341.907 where: short stacking energy: -131.421 Base-Backbone interact. energy: 0.275 local terms energy: -198.937055 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -671.184104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.184104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.384104 (E_RNA) where: Base-Base interactions energy: -349.282 where: short stacking energy: -144.415 Base-Backbone interact. energy: -1.365 local terms energy: -210.737758 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: -109.800 (S_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: 218 Temperature: 1.350000 Total energy: -663.761576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.761576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.961576 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -148.274 Base-Backbone interact. energy: -1.760 local terms energy: -181.229832 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: -118.800 (S_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: 219 Temperature: 0.900000 Total energy: -976.141969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.141969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.341969 (E_RNA) where: Base-Base interactions energy: -607.386 where: short stacking energy: -240.579 Base-Backbone interact. energy: -0.160 local terms energy: -249.795612 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: -118.800 (S_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: 219 Temperature: 0.950000 Total energy: -953.519056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.519056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.119056 (E_RNA) where: Base-Base interactions energy: -579.824 where: short stacking energy: -222.361 Base-Backbone interact. energy: -0.572 local terms energy: -250.722582 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -894.155928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.155928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.155928 (E_RNA) where: Base-Base interactions energy: -503.439 where: short stacking energy: -222.218 Base-Backbone interact. energy: -0.910 local terms energy: -272.807007 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: -117.000 (S_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: 219 Temperature: 1.050000 Total energy: -901.447897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.447897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.647897 (E_RNA) where: Base-Base interactions energy: -530.757 where: short stacking energy: -212.087 Base-Backbone interact. energy: -1.744 local terms energy: -250.146766 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: -118.800 (S_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: 219 Temperature: 1.100000 Total energy: -843.602251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.602251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.602251 (E_RNA) where: Base-Base interactions energy: -499.520 where: short stacking energy: -190.004 Base-Backbone interact. energy: -0.663 local terms energy: -226.419093 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: -117.000 (S_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: -789.698262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.698262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.098262 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -173.801 Base-Backbone interact. energy: -1.360 local terms energy: -231.947722 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -756.503458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.503458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.503458 (E_RNA) where: Base-Base interactions energy: -419.624 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.239 local terms energy: -219.639679 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: -117.000 (S_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: 219 Temperature: 1.250000 Total energy: -687.335209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.335209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.535209 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -159.087 Base-Backbone interact. energy: 1.021 local terms energy: -186.508771 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -659.516122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.516122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516122 (E_RNA) where: Base-Base interactions energy: -365.115 where: short stacking energy: -146.790 Base-Backbone interact. energy: -0.117 local terms energy: -177.284325 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: -117.000 (S_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: 219 Temperature: 1.350000 Total energy: -660.442039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.442039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.442039 (E_RNA) where: Base-Base interactions energy: -357.100 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.478 local terms energy: -185.863501 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: -117.000 (S_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: 220 Temperature: 0.900000 Total energy: -963.008839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.008839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.408839 (E_RNA) where: Base-Base interactions energy: -599.544 where: short stacking energy: -227.019 Base-Backbone interact. energy: -0.719 local terms energy: -242.145456 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -946.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.102695 (E_RNA) where: Base-Base interactions energy: -566.934 where: short stacking energy: -213.334 Base-Backbone interact. energy: -0.407 local terms energy: -260.762527 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -934.175469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.175469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.775469 (E_RNA) where: Base-Base interactions energy: -541.968 where: short stacking energy: -232.639 Base-Backbone interact. energy: 0.862 local terms energy: -270.669696 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -874.734092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.734092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.134092 (E_RNA) where: Base-Base interactions energy: -500.370 where: short stacking energy: -220.006 Base-Backbone interact. energy: -1.237 local terms energy: -252.527085 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -798.418166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.418166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.818166 (E_RNA) where: Base-Base interactions energy: -448.912 where: short stacking energy: -191.076 Base-Backbone interact. energy: -0.309 local terms energy: -228.597240 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -805.221714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.221714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.821714 (E_RNA) where: Base-Base interactions energy: -460.508 where: short stacking energy: -180.461 Base-Backbone interact. energy: -0.308 local terms energy: -222.004912 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -761.528772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.528772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.128772 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.466 local terms energy: -223.633825 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -673.548789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.548789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748789 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.227 local terms energy: -188.665669 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -677.358597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.358597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.758597 (E_RNA) where: Base-Base interactions energy: -364.303 where: short stacking energy: -150.857 Base-Backbone interact. energy: 0.072 local terms energy: -192.527245 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -666.884950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.884950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.484950 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -140.719 Base-Backbone interact. energy: 0.807 local terms energy: -163.446090 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -991.559108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.559108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.159108 (E_RNA) where: Base-Base interactions energy: -608.182 where: short stacking energy: -229.374 Base-Backbone interact. energy: -0.737 local terms energy: -260.239456 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -963.073601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.073601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.673601 (E_RNA) where: Base-Base interactions energy: -581.909 where: short stacking energy: -238.084 Base-Backbone interact. energy: -0.096 local terms energy: -258.668127 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -919.451112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.451112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.451112 (E_RNA) where: Base-Base interactions energy: -547.780 where: short stacking energy: -217.780 Base-Backbone interact. energy: -0.478 local terms energy: -254.193410 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -874.429967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.429967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.829967 (E_RNA) where: Base-Base interactions energy: -510.584 where: short stacking energy: -214.559 Base-Backbone interact. energy: 2.564 local terms energy: -245.810400 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -815.137533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.137533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.137533 (E_RNA) where: Base-Base interactions energy: -470.090 where: short stacking energy: -198.929 Base-Backbone interact. energy: -0.391 local terms energy: -227.656374 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -791.258979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.258979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.458979 (E_RNA) where: Base-Base interactions energy: -449.449 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.536 local terms energy: -222.473920 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -755.324883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.324883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.524883 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.060 local terms energy: -210.688859 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: -118.800 (S_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: 221 Temperature: 1.250000 Total energy: -682.034179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.034179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434179 (E_RNA) where: Base-Base interactions energy: -363.084 where: short stacking energy: -132.191 Base-Backbone interact. energy: 1.044 local terms energy: -199.394230 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -665.961435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.961435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.161435 (E_RNA) where: Base-Base interactions energy: -366.293 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.594 local terms energy: -180.273516 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: -118.800 (S_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: 221 Temperature: 1.350000 Total energy: -661.942687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.942687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342687 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.408 local terms energy: -180.852621 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -976.829052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.829052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.229052 (E_RNA) where: Base-Base interactions energy: -581.886 where: short stacking energy: -228.638 Base-Backbone interact. energy: -0.442 local terms energy: -273.901846 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -60.988 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -949.271281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.271281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.671281 (E_RNA) where: Base-Base interactions energy: -565.711 where: short stacking energy: -226.982 Base-Backbone interact. energy: 0.588 local terms energy: -263.547870 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -929.096766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.096766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.296766 (E_RNA) where: Base-Base interactions energy: -571.028 where: short stacking energy: -225.054 Base-Backbone interact. energy: -0.383 local terms energy: -238.885504 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -853.541769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.541769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.741769 (E_RNA) where: Base-Base interactions energy: -505.279 where: short stacking energy: -198.661 Base-Backbone interact. energy: 4.023 local terms energy: -233.485708 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -848.463202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.463202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.463202 (E_RNA) where: Base-Base interactions energy: -485.669 where: short stacking energy: -209.540 Base-Backbone interact. energy: -0.412 local terms energy: -245.382593 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -65.721 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -61.327 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -791.060771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.060771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.660771 (E_RNA) where: Base-Base interactions energy: -460.188 where: short stacking energy: -174.854 Base-Backbone interact. energy: 0.042 local terms energy: -208.513954 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -757.241887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.241887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.841887 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -173.659 Base-Backbone interact. energy: -0.459 local terms energy: -214.168309 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -697.881945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.881945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081945 (E_RNA) where: Base-Base interactions energy: -369.577 where: short stacking energy: -155.055 Base-Backbone interact. energy: 1.222 local terms energy: -210.726703 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -677.722713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.722713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122713 (E_RNA) where: Base-Base interactions energy: -372.859 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.512 local terms energy: -183.751580 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -660.925239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.925239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.525239 (E_RNA) where: Base-Base interactions energy: -344.502 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.656 local terms energy: -193.367134 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -993.989007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.989007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.589007 (E_RNA) where: Base-Base interactions energy: -607.307 where: short stacking energy: -227.988 Base-Backbone interact. energy: -0.131 local terms energy: -264.151333 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -75.596 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -946.899923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.899923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.099923 (E_RNA) where: Base-Base interactions energy: -585.760 where: short stacking energy: -220.798 Base-Backbone interact. energy: -0.900 local terms energy: -241.440065 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: -118.800 (S_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: 223 Temperature: 1.000000 Total energy: -931.967089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.967089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.167089 (E_RNA) where: Base-Base interactions energy: -565.286 where: short stacking energy: -219.610 Base-Backbone interact. energy: -0.359 local terms energy: -247.522098 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -849.613703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.613703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.013703 (E_RNA) where: Base-Base interactions energy: -481.740 where: short stacking energy: -200.032 Base-Backbone interact. energy: 0.113 local terms energy: -247.386720 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -844.869713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.869713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.469713 (E_RNA) where: Base-Base interactions energy: -498.482 where: short stacking energy: -217.872 Base-Backbone interact. energy: -0.298 local terms energy: -223.689653 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -793.744366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.744366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.944366 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -179.592 Base-Backbone interact. energy: -2.511 local terms energy: -239.219898 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: -118.800 (S_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: 223 Temperature: 1.200000 Total energy: -761.127398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.127398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.327398 (E_RNA) where: Base-Base interactions energy: -449.338 where: short stacking energy: -163.874 Base-Backbone interact. energy: -1.227 local terms energy: -191.763053 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -717.397457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.397457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.197457 (E_RNA) where: Base-Base interactions energy: -387.859 where: short stacking energy: -157.015 Base-Backbone interact. energy: -1.634 local terms energy: -212.704323 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: -115.200 (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: 223 Temperature: 1.300000 Total energy: -694.015088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.015088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215088 (E_RNA) where: Base-Base interactions energy: -382.836 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.737 local terms energy: -191.642520 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: -118.800 (S_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: 223 Temperature: 1.350000 Total energy: -655.196862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.196862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.596862 (E_RNA) where: Base-Base interactions energy: -346.404 where: short stacking energy: -131.732 Base-Backbone interact. energy: 1.971 local terms energy: -190.164182 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -981.539216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.539216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.139216 (E_RNA) where: Base-Base interactions energy: -587.828 where: short stacking energy: -248.080 Base-Backbone interact. energy: -0.788 local terms energy: -270.523290 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -76.981 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -935.788109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.788109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.188109 (E_RNA) where: Base-Base interactions energy: -561.107 where: short stacking energy: -225.913 Base-Backbone interact. energy: -0.236 local terms energy: -253.845058 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -919.562840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.562840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.762840 (E_RNA) where: Base-Base interactions energy: -552.931 where: short stacking energy: -207.173 Base-Backbone interact. energy: -0.596 local terms energy: -247.235755 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -844.025041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.025041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.625041 (E_RNA) where: Base-Base interactions energy: -479.708 where: short stacking energy: -193.880 Base-Backbone interact. energy: -0.077 local terms energy: -241.840802 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -821.799419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.799419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.999419 (E_RNA) where: Base-Base interactions energy: -464.546 where: short stacking energy: -196.307 Base-Backbone interact. energy: 0.913 local terms energy: -239.366513 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -784.909289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.909289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.509289 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -187.339 Base-Backbone interact. energy: -0.307 local terms energy: -230.395587 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -724.389442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.389442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789442 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -170.410 Base-Backbone interact. energy: 3.608 local terms energy: -213.432923 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -743.380318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.380318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.780318 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -166.943 Base-Backbone interact. energy: -1.122 local terms energy: -205.866924 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -668.841531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.841531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.841531 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -138.543 Base-Backbone interact. energy: 1.824 local terms energy: -181.953340 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: -117.000 (S_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: 224 Temperature: 1.350000 Total energy: -645.876464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.876464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476464 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.949 local terms energy: -178.000724 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -971.641030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.641030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.641030 (E_RNA) where: Base-Base interactions energy: -579.002 where: short stacking energy: -233.434 Base-Backbone interact. energy: -0.571 local terms energy: -275.067834 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: -117.000 (S_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: -954.760786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.760786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.360786 (E_RNA) where: Base-Base interactions energy: -584.316 where: short stacking energy: -223.232 Base-Backbone interact. energy: -0.700 local terms energy: -247.344274 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -920.961564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.961564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.161564 (E_RNA) where: Base-Base interactions energy: -559.866 where: short stacking energy: -224.723 Base-Backbone interact. energy: -1.047 local terms energy: -241.248492 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -60.542 Dist. restrs. and SS energy: -118.800 (S_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: -834.944228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.944228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.744228 (E_RNA) where: Base-Base interactions energy: -476.102 where: short stacking energy: -187.880 Base-Backbone interact. energy: -1.099 local terms energy: -242.543826 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -809.613703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.613703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.013703 (E_RNA) where: Base-Base interactions energy: -459.144 where: short stacking energy: -181.300 Base-Backbone interact. energy: 0.670 local terms energy: -230.539208 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -782.108083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.108083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.708083 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -184.521 Base-Backbone interact. energy: -0.404 local terms energy: -231.972262 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -725.155514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.155514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.555514 (E_RNA) where: Base-Base interactions energy: -393.322 where: short stacking energy: -176.047 Base-Backbone interact. energy: -0.381 local terms energy: -210.852649 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -745.872947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.872947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.072947 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.426 local terms energy: -203.215381 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: -118.800 (S_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: -670.936314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.936314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.736314 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -144.125 Base-Backbone interact. energy: -1.860 local terms energy: -183.601293 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: -115.200 (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: 225 Temperature: 1.350000 Total energy: -670.992289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.992289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592289 (E_RNA) where: Base-Base interactions energy: -343.320 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.814 local terms energy: -213.458158 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -985.350851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.350851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.750851 (E_RNA) where: Base-Base interactions energy: -601.771 where: short stacking energy: -224.830 Base-Backbone interact. energy: -0.312 local terms energy: -262.668013 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -950.631957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.631957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.231957 (E_RNA) where: Base-Base interactions energy: -571.388 where: short stacking energy: -231.077 Base-Backbone interact. energy: 0.572 local terms energy: -257.416620 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -898.473520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.473520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.073520 (E_RNA) where: Base-Base interactions energy: -524.362 where: short stacking energy: -211.111 Base-Backbone interact. energy: -0.069 local terms energy: -251.642363 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -853.007089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.007089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.007089 (E_RNA) where: Base-Base interactions energy: -490.816 where: short stacking energy: -211.535 Base-Backbone interact. energy: 0.665 local terms energy: -245.856220 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -821.305401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.305401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.305401 (E_RNA) where: Base-Base interactions energy: -476.717 where: short stacking energy: -200.973 Base-Backbone interact. energy: 0.895 local terms energy: -228.484058 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -772.380672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.380672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.180672 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -167.056 Base-Backbone interact. energy: 3.351 local terms energy: -222.981988 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -748.586716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.586716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.786716 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -162.476 Base-Backbone interact. energy: -1.732 local terms energy: -210.402873 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -669.671215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.671215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.271215 (E_RNA) where: Base-Base interactions energy: -361.115 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.335 local terms energy: -194.821661 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -671.434993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.434993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834993 (E_RNA) where: Base-Base interactions energy: -360.522 where: short stacking energy: -149.125 Base-Backbone interact. energy: 0.123 local terms energy: -190.435578 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -674.251365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.251365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.451365 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.268 local terms energy: -183.617188 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: -118.800 (S_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: -991.888738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.888738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.288738 (E_RNA) where: Base-Base interactions energy: -619.141 where: short stacking energy: -232.322 Base-Backbone interact. energy: 2.563 local terms energy: -254.710872 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -955.908341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.908341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.508341 (E_RNA) where: Base-Base interactions energy: -573.937 where: short stacking energy: -236.948 Base-Backbone interact. energy: -1.002 local terms energy: -258.569373 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -924.179426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.179426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.779426 (E_RNA) where: Base-Base interactions energy: -554.418 where: short stacking energy: -213.202 Base-Backbone interact. energy: -1.349 local terms energy: -246.012478 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -832.939793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.939793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.139793 (E_RNA) where: Base-Base interactions energy: -473.430 where: short stacking energy: -193.748 Base-Backbone interact. energy: 0.768 local terms energy: -241.478633 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: -118.800 (S_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: 227 Temperature: 1.100000 Total energy: -832.051042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.051042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.651042 (E_RNA) where: Base-Base interactions energy: -462.710 where: short stacking energy: -203.806 Base-Backbone interact. energy: -0.568 local terms energy: -246.372822 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -768.048232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.048232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.248232 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -162.511 Base-Backbone interact. energy: -1.531 local terms energy: -223.920090 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: -118.800 (S_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: 227 Temperature: 1.200000 Total energy: -780.047538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.047538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.247538 (E_RNA) where: Base-Base interactions energy: -448.344 where: short stacking energy: -188.745 Base-Backbone interact. energy: -0.365 local terms energy: -212.538760 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: -118.800 (S_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: 227 Temperature: 1.250000 Total energy: -685.887771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.887771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.287771 (E_RNA) where: Base-Base interactions energy: -367.376 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.596 local terms energy: -197.316448 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -663.596759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.596759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796759 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -138.883 Base-Backbone interact. energy: 0.380 local terms energy: -198.012430 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: -109.800 (S_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: 227 Temperature: 1.350000 Total energy: -650.627127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.627127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627127 (E_RNA) where: Base-Base interactions energy: -346.177 where: short stacking energy: -136.961 Base-Backbone interact. energy: 0.483 local terms energy: -187.932799 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -978.437234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.437234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.837234 (E_RNA) where: Base-Base interactions energy: -590.998 where: short stacking energy: -233.843 Base-Backbone interact. energy: 0.660 local terms energy: -267.499377 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -75.486 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -942.124111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.124111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.724111 (E_RNA) where: Base-Base interactions energy: -559.183 where: short stacking energy: -234.965 Base-Backbone interact. energy: -1.717 local terms energy: -258.823907 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -73.678 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -917.694371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.694371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.094371 (E_RNA) where: Base-Base interactions energy: -559.817 where: short stacking energy: -218.939 Base-Backbone interact. energy: 1.607 local terms energy: -238.884853 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: -120.600 (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: 228 Temperature: 1.050000 Total energy: -841.371090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.371090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.971090 (E_RNA) where: Base-Base interactions energy: -473.215 where: short stacking energy: -190.223 Base-Backbone interact. energy: -0.576 local terms energy: -245.179530 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -831.167861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.167861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.567861 (E_RNA) where: Base-Base interactions energy: -485.173 where: short stacking energy: -194.468 Base-Backbone interact. energy: -0.523 local terms energy: -224.871415 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -56.023 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -820.135035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.135035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.535035 (E_RNA) where: Base-Base interactions energy: -465.304 where: short stacking energy: -199.309 Base-Backbone interact. energy: -2.977 local terms energy: -231.253307 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -771.799686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.799686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.999686 (E_RNA) where: Base-Base interactions energy: -443.509 where: short stacking energy: -178.311 Base-Backbone interact. energy: 0.327 local terms energy: -209.817855 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: -118.800 (S_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: 228 Temperature: 1.250000 Total energy: -683.272732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.272732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472732 (E_RNA) where: Base-Base interactions energy: -370.534 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.708 local terms energy: -193.230582 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: -118.800 (S_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: 228 Temperature: 1.300000 Total energy: -682.621829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.621829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421829 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -134.966 Base-Backbone interact. energy: 1.144 local terms energy: -187.156613 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -649.551141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.551141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.151141 (E_RNA) where: Base-Base interactions energy: -349.244 where: short stacking energy: -141.664 Base-Backbone interact. energy: -1.057 local terms energy: -176.850327 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -980.762649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.762649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.362649 (E_RNA) where: Base-Base interactions energy: -598.881 where: short stacking energy: -236.487 Base-Backbone interact. energy: 3.093 local terms energy: -262.575471 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -958.958802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.958802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.358802 (E_RNA) where: Base-Base interactions energy: -580.109 where: short stacking energy: -217.526 Base-Backbone interact. energy: -1.933 local terms energy: -256.317314 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -78.576 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -916.651438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.651438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.051438 (E_RNA) where: Base-Base interactions energy: -561.417 where: short stacking energy: -207.121 Base-Backbone interact. energy: -1.442 local terms energy: -233.192940 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: -120.600 (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: 229 Temperature: 1.050000 Total energy: -867.477886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.477886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.077886 (E_RNA) where: Base-Base interactions energy: -505.222 where: short stacking energy: -189.402 Base-Backbone interact. energy: 0.650 local terms energy: -240.506040 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -63.343 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -831.338551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.338551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.938551 (E_RNA) where: Base-Base interactions energy: -477.744 where: short stacking energy: -216.725 Base-Backbone interact. energy: 1.082 local terms energy: -232.276552 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -785.150407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.150407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.750407 (E_RNA) where: Base-Base interactions energy: -444.030 where: short stacking energy: -175.625 Base-Backbone interact. energy: 0.574 local terms energy: -219.294651 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -761.880905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.880905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.480905 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -167.767 Base-Backbone interact. energy: -1.111 local terms energy: -215.181071 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -739.965143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.965143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.365143 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -175.546 Base-Backbone interact. energy: 0.322 local terms energy: -200.343952 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -670.850067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.850067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.050067 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -138.619 Base-Backbone interact. energy: -1.506 local terms energy: -186.084387 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -645.354779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.354779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954779 (E_RNA) where: Base-Base interactions energy: -338.148 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.274 local terms energy: -184.533452 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -994.269140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.269140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.869140 (E_RNA) where: Base-Base interactions energy: -606.351 where: short stacking energy: -247.661 Base-Backbone interact. energy: 1.084 local terms energy: -266.601295 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -964.481685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.481685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.081685 (E_RNA) where: Base-Base interactions energy: -578.107 where: short stacking energy: -225.971 Base-Backbone interact. energy: -1.057 local terms energy: -262.917338 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -69.618 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -918.967130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.967130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.367130 (E_RNA) where: Base-Base interactions energy: -558.621 where: short stacking energy: -217.088 Base-Backbone interact. energy: 1.125 local terms energy: -240.870886 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: -120.600 (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: 230 Temperature: 1.050000 Total energy: -834.279418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.279418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.879418 (E_RNA) where: Base-Base interactions energy: -469.086 where: short stacking energy: -202.857 Base-Backbone interact. energy: -0.541 local terms energy: -242.253191 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -802.461988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.461988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.661988 (E_RNA) where: Base-Base interactions energy: -441.069 where: short stacking energy: -183.395 Base-Backbone interact. energy: -0.448 local terms energy: -242.145025 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -785.804936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.804936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.404936 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.433 local terms energy: -229.855340 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -783.559705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.559705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.559705 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -182.377 Base-Backbone interact. energy: -2.040 local terms energy: -222.140522 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: -117.000 (S_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: 230 Temperature: 1.250000 Total energy: -741.030121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.030121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.430121 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -166.919 Base-Backbone interact. energy: -1.062 local terms energy: -215.420196 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -675.430363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.430363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.430363 (E_RNA) where: Base-Base interactions energy: -370.786 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.406 local terms energy: -187.238458 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: -117.000 (S_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: 230 Temperature: 1.350000 Total energy: -659.389255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.389255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.989255 (E_RNA) where: Base-Base interactions energy: -364.225 where: short stacking energy: -143.387 Base-Backbone interact. energy: -2.154 local terms energy: -179.610293 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1003.789857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.789857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.389857 (E_RNA) where: Base-Base interactions energy: -616.154 where: short stacking energy: -243.658 Base-Backbone interact. energy: -0.890 local terms energy: -264.346173 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -949.291807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.291807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.891807 (E_RNA) where: Base-Base interactions energy: -579.516 where: short stacking energy: -231.017 Base-Backbone interact. energy: 0.366 local terms energy: -247.741830 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -69.856 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -936.353885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.353885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.953885 (E_RNA) where: Base-Base interactions energy: -560.406 where: short stacking energy: -222.717 Base-Backbone interact. energy: 3.758 local terms energy: -257.305768 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -852.249791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.249791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.649791 (E_RNA) where: Base-Base interactions energy: -480.145 where: short stacking energy: -194.349 Base-Backbone interact. energy: 1.386 local terms energy: -252.890343 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -836.940359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.940359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.540359 (E_RNA) where: Base-Base interactions energy: -488.245 where: short stacking energy: -197.616 Base-Backbone interact. energy: 0.517 local terms energy: -226.812263 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -784.552299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.552299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.152299 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -179.096 Base-Backbone interact. energy: -0.195 local terms energy: -229.369012 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -738.405013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.405013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.605013 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -166.845 Base-Backbone interact. energy: -1.094 local terms energy: -204.895542 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: -118.800 (S_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: 231 Temperature: 1.250000 Total energy: -734.617881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.617881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.017881 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -174.057 Base-Backbone interact. energy: -0.464 local terms energy: -208.468435 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -698.725801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.725801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925801 (E_RNA) where: Base-Base interactions energy: -386.792 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.777 local terms energy: -192.357456 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -659.591060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.591060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.591060 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.216 local terms energy: -195.552829 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: -117.000 (S_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: 232 Temperature: 0.900000 Total energy: -983.700321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.700321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.100321 (E_RNA) where: Base-Base interactions energy: -605.871 where: short stacking energy: -242.285 Base-Backbone interact. energy: -0.463 local terms energy: -256.765369 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -930.197008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.197008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.597008 (E_RNA) where: Base-Base interactions energy: -549.414 where: short stacking energy: -202.941 Base-Backbone interact. energy: -0.343 local terms energy: -259.840596 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: -120.600 (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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -938.758919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.758919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.158919 (E_RNA) where: Base-Base interactions energy: -576.788 where: short stacking energy: -232.150 Base-Backbone interact. energy: -0.630 local terms energy: -240.741165 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: -120.600 (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: 232 Temperature: 1.050000 Total energy: -854.415942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.415942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.815942 (E_RNA) where: Base-Base interactions energy: -482.652 where: short stacking energy: -200.184 Base-Backbone interact. energy: -0.152 local terms energy: -251.011996 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -817.039483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.039483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.439483 (E_RNA) where: Base-Base interactions energy: -466.741 where: short stacking energy: -186.335 Base-Backbone interact. energy: -0.586 local terms energy: -229.112687 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -789.793105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.793105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.193105 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -183.446 Base-Backbone interact. energy: -0.503 local terms energy: -228.988185 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -736.866353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.866353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.066353 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -168.835 Base-Backbone interact. energy: -1.325 local terms energy: -219.071853 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -727.700582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.700582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.300582 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -160.285 Base-Backbone interact. energy: 0.213 local terms energy: -200.145505 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -703.192484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.192484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792484 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.397 local terms energy: -212.918902 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -676.404687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.404687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604687 (E_RNA) where: Base-Base interactions energy: -350.671 where: short stacking energy: -147.439 Base-Backbone interact. energy: -2.574 local terms energy: -204.359644 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -118.800 (S_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: 233 Temperature: 0.900000 Total energy: -995.930308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.930308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.330308 (E_RNA) where: Base-Base interactions energy: -609.509 where: short stacking energy: -238.192 Base-Backbone interact. energy: -2.279 local terms energy: -263.542539 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -953.836029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.836029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.236029 (E_RNA) where: Base-Base interactions energy: -593.000 where: short stacking energy: -233.730 Base-Backbone interact. energy: -0.483 local terms energy: -239.752527 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -67.545 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -902.245926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.245926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.445926 (E_RNA) where: Base-Base interactions energy: -539.682 where: short stacking energy: -215.808 Base-Backbone interact. energy: -0.722 local terms energy: -243.041891 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: -118.800 (S_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: 233 Temperature: 1.050000 Total energy: -854.122033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.122033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.722033 (E_RNA) where: Base-Base interactions energy: -485.416 where: short stacking energy: -197.097 Base-Backbone interact. energy: -0.443 local terms energy: -245.863487 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -56.644 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -828.699632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.699632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.899632 (E_RNA) where: Base-Base interactions energy: -490.781 where: short stacking energy: -203.384 Base-Backbone interact. energy: -0.260 local terms energy: -218.858522 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -792.679115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.679115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.879115 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -179.693 Base-Backbone interact. energy: -1.739 local terms energy: -237.331569 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -766.652770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.652770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.252770 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -191.618 Base-Backbone interact. energy: 1.708 local terms energy: -224.614891 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -739.281908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.281908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.881908 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -164.399 Base-Backbone interact. energy: 1.346 local terms energy: -218.851344 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -688.450439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.450439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650439 (E_RNA) where: Base-Base interactions energy: -389.002 where: short stacking energy: -151.960 Base-Backbone interact. energy: 1.508 local terms energy: -182.156357 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -678.510893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.510893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510893 (E_RNA) where: Base-Base interactions energy: -346.715 where: short stacking energy: -141.575 Base-Backbone interact. energy: -0.482 local terms energy: -214.313829 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: -117.000 (S_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: -993.169886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.169886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.369886 (E_RNA) where: Base-Base interactions energy: -609.468 where: short stacking energy: -229.297 Base-Backbone interact. energy: -0.357 local terms energy: -264.544829 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: -118.800 (S_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: -958.772121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.772121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.372121 (E_RNA) where: Base-Base interactions energy: -588.862 where: short stacking energy: -231.490 Base-Backbone interact. energy: -1.099 local terms energy: -246.410532 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -66.741 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -898.705292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.705292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.905292 (E_RNA) where: Base-Base interactions energy: -524.373 where: short stacking energy: -217.391 Base-Backbone interact. energy: 1.036 local terms energy: -256.568499 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: -118.800 (S_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: 234 Temperature: 1.050000 Total energy: -839.432874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.432874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.032874 (E_RNA) where: Base-Base interactions energy: -474.119 where: short stacking energy: -208.571 Base-Backbone interact. energy: 0.170 local terms energy: -243.083593 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -831.559646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.559646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.159646 (E_RNA) where: Base-Base interactions energy: -472.971 where: short stacking energy: -181.644 Base-Backbone interact. energy: -0.406 local terms energy: -235.783314 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -811.836822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.836822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.836822 (E_RNA) where: Base-Base interactions energy: -471.997 where: short stacking energy: -200.104 Base-Backbone interact. energy: -0.569 local terms energy: -222.270308 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -781.210132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.210132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.010132 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -180.522 Base-Backbone interact. energy: -0.338 local terms energy: -234.495621 where: bonds (distance) C4'-P energy: -50.213 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -735.819562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.819562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.019562 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -158.323 Base-Backbone interact. energy: -1.204 local terms energy: -217.138872 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -678.940765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.940765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940765 (E_RNA) where: Base-Base interactions energy: -348.480 where: short stacking energy: -139.587 Base-Backbone interact. energy: 2.094 local terms energy: -215.554820 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -117.000 (S_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: 234 Temperature: 1.350000 Total energy: -689.781031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.781031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381031 (E_RNA) where: Base-Base interactions energy: -401.903 where: short stacking energy: -162.941 Base-Backbone interact. energy: 0.075 local terms energy: -165.553828 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -977.264895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.264895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.864895 (E_RNA) where: Base-Base interactions energy: -593.606 where: short stacking energy: -227.410 Base-Backbone interact. energy: -0.766 local terms energy: -260.492080 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -960.979712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.979712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.579712 (E_RNA) where: Base-Base interactions energy: -570.795 where: short stacking energy: -247.557 Base-Backbone interact. energy: -1.473 local terms energy: -266.311909 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -59.281 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -901.620024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.620024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.220024 (E_RNA) where: Base-Base interactions energy: -530.468 where: short stacking energy: -200.397 Base-Backbone interact. energy: -1.244 local terms energy: -247.508065 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -860.177954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.177954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.777954 (E_RNA) where: Base-Base interactions energy: -495.903 where: short stacking energy: -214.491 Base-Backbone interact. energy: -0.238 local terms energy: -241.636873 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -816.961113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.961113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.561113 (E_RNA) where: Base-Base interactions energy: -464.682 where: short stacking energy: -197.578 Base-Backbone interact. energy: -0.469 local terms energy: -229.410219 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -829.620675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.620675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.220675 (E_RNA) where: Base-Base interactions energy: -471.760 where: short stacking energy: -204.015 Base-Backbone interact. energy: -0.579 local terms energy: -234.881517 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -774.330387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.330387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.730387 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -180.866 Base-Backbone interact. energy: 0.963 local terms energy: -234.728103 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -728.997862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.997862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597862 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -176.769 Base-Backbone interact. energy: -1.274 local terms energy: -202.005448 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -680.246301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.246301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.646301 (E_RNA) where: Base-Base interactions energy: -364.121 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.907 local terms energy: -194.618688 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -715.283054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.283054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283054 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -176.598 Base-Backbone interact. energy: -1.290 local terms energy: -193.599116 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -974.975212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.975212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.575212 (E_RNA) where: Base-Base interactions energy: -596.508 where: short stacking energy: -237.976 Base-Backbone interact. energy: 0.583 local terms energy: -256.650447 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -935.418958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.418958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.618958 (E_RNA) where: Base-Base interactions energy: -560.384 where: short stacking energy: -226.834 Base-Backbone interact. energy: 1.405 local terms energy: -257.639732 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -928.197502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.197502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.797502 (E_RNA) where: Base-Base interactions energy: -559.509 where: short stacking energy: -215.907 Base-Backbone interact. energy: -0.490 local terms energy: -245.798546 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -68.179 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -840.660320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.060320 (E_RNA) where: Base-Base interactions energy: -474.990 where: short stacking energy: -217.953 Base-Backbone interact. energy: 1.493 local terms energy: -246.563027 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -811.614734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.614734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.214734 (E_RNA) where: Base-Base interactions energy: -467.668 where: short stacking energy: -183.557 Base-Backbone interact. energy: 0.639 local terms energy: -222.185620 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -789.408079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.408079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.608079 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.507 local terms energy: -229.949467 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: -118.800 (S_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: 236 Temperature: 1.200000 Total energy: -754.624037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.624037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.024037 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.871 local terms energy: -225.716849 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -757.837662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.837662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.637662 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -178.722 Base-Backbone interact. energy: -0.222 local terms energy: -212.178334 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -732.322173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.322173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.922173 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.703 local terms energy: -209.687273 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -671.024208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.024208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.424208 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.352 local terms energy: -187.268523 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: -111.600 (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: 237 Temperature: 0.900000 Total energy: -983.054727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.054727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.654727 (E_RNA) where: Base-Base interactions energy: -599.356 where: short stacking energy: -240.244 Base-Backbone interact. energy: 0.073 local terms energy: -261.371744 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -69.229 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -954.639759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.639759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.239759 (E_RNA) where: Base-Base interactions energy: -576.144 where: short stacking energy: -217.677 Base-Backbone interact. energy: 0.391 local terms energy: -256.486645 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -917.423764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.423764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.023764 (E_RNA) where: Base-Base interactions energy: -543.786 where: short stacking energy: -226.018 Base-Backbone interact. energy: -0.960 local terms energy: -250.278093 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -70.151 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -846.168871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.168871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.768871 (E_RNA) where: Base-Base interactions energy: -484.221 where: short stacking energy: -199.573 Base-Backbone interact. energy: 0.332 local terms energy: -239.879891 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -826.237827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.237827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.837827 (E_RNA) where: Base-Base interactions energy: -476.246 where: short stacking energy: -210.919 Base-Backbone interact. energy: -0.610 local terms energy: -226.982413 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -789.507845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.507845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.107845 (E_RNA) where: Base-Base interactions energy: -450.912 where: short stacking energy: -182.981 Base-Backbone interact. energy: 2.873 local terms energy: -228.068106 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -54.671 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -741.808884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.808884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.608884 (E_RNA) where: Base-Base interactions energy: -429.536 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.386 local terms energy: -196.687107 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -721.493638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.493638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693638 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -158.255 Base-Backbone interact. energy: 0.089 local terms energy: -209.408683 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: -118.800 (S_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: 237 Temperature: 1.300000 Total energy: -714.552268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.552268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552268 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -167.279 Base-Backbone interact. energy: -1.234 local terms energy: -194.660468 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -667.789428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.789428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.989428 (E_RNA) where: Base-Base interactions energy: -356.995 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.870 local terms energy: -191.124422 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: -118.800 (S_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: -983.340592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.340592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.940592 (E_RNA) where: Base-Base interactions energy: -586.663 where: short stacking energy: -232.978 Base-Backbone interact. energy: 1.057 local terms energy: -275.334863 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -963.068992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.068992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.668992 (E_RNA) where: Base-Base interactions energy: -580.554 where: short stacking energy: -224.258 Base-Backbone interact. energy: -0.389 local terms energy: -259.726046 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -871.502557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.502557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.702557 (E_RNA) where: Base-Base interactions energy: -498.241 where: short stacking energy: -208.211 Base-Backbone interact. energy: -0.160 local terms energy: -254.301978 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -885.188563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.188563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.788563 (E_RNA) where: Base-Base interactions energy: -533.729 where: short stacking energy: -205.184 Base-Backbone interact. energy: -1.370 local terms energy: -227.689347 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -807.812108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.812108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.612108 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -193.842 Base-Backbone interact. energy: -1.494 local terms energy: -247.632779 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: -115.200 (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: 238 Temperature: 1.150000 Total energy: -787.942461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.942461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.542461 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -183.126 Base-Backbone interact. energy: -0.479 local terms energy: -248.227553 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -756.056771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.056771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.656771 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -175.343 Base-Backbone interact. energy: 0.653 local terms energy: -207.357825 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -720.230193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.230193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830193 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.370 local terms energy: -188.507204 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -681.425343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.425343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025343 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.034 local terms energy: -194.074514 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -718.472549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.472549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472549 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -160.862 Base-Backbone interact. energy: -1.021 local terms energy: -210.005465 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: -117.000 (S_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: -973.548743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.548743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.948743 (E_RNA) where: Base-Base interactions energy: -592.740 where: short stacking energy: -235.578 Base-Backbone interact. energy: -2.169 local terms energy: -258.039383 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -56.953 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -928.341365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.341365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.741365 (E_RNA) where: Base-Base interactions energy: -534.121 where: short stacking energy: -230.981 Base-Backbone interact. energy: -0.051 local terms energy: -273.569236 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -857.357766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.357766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.957766 (E_RNA) where: Base-Base interactions energy: -479.422 where: short stacking energy: -225.023 Base-Backbone interact. energy: -0.069 local terms energy: -255.466116 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -880.090206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.090206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.290206 (E_RNA) where: Base-Base interactions energy: -531.521 where: short stacking energy: -221.169 Base-Backbone interact. energy: 2.075 local terms energy: -231.843638 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -811.459157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.459157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.859157 (E_RNA) where: Base-Base interactions energy: -452.927 where: short stacking energy: -183.766 Base-Backbone interact. energy: -2.429 local terms energy: -235.503321 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -765.778244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.778244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.578244 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -178.441 Base-Backbone interact. energy: -1.398 local terms energy: -211.055364 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -770.996067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.996067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.596067 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -183.346 Base-Backbone interact. energy: -1.313 local terms energy: -227.612397 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -724.875482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.875482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275482 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -174.568 Base-Backbone interact. energy: 0.831 local terms energy: -184.805992 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -697.481362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.481362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481362 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.968 local terms energy: -200.477814 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: -117.000 (S_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: 239 Temperature: 1.350000 Total energy: -671.756260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.756260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756260 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -151.474 Base-Backbone interact. energy: 0.930 local terms energy: -187.424419 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -936.256066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.256066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.856066 (E_RNA) where: Base-Base interactions energy: -557.973 where: short stacking energy: -210.255 Base-Backbone interact. energy: 1.628 local terms energy: -257.510690 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -942.464308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.464308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.064308 (E_RNA) where: Base-Base interactions energy: -556.576 where: short stacking energy: -218.867 Base-Backbone interact. energy: -0.754 local terms energy: -262.734570 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -863.223717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.223717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.823717 (E_RNA) where: Base-Base interactions energy: -505.643 where: short stacking energy: -221.354 Base-Backbone interact. energy: 0.397 local terms energy: -235.577138 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -851.960885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.960885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.160885 (E_RNA) where: Base-Base interactions energy: -499.807 where: short stacking energy: -203.285 Base-Backbone interact. energy: -1.788 local terms energy: -231.565266 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -791.980032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.980032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.180032 (E_RNA) where: Base-Base interactions energy: -449.550 where: short stacking energy: -190.369 Base-Backbone interact. energy: 0.047 local terms energy: -223.676318 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: -118.800 (S_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: 240 Temperature: 1.150000 Total energy: -770.373481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.373481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.773481 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -179.463 Base-Backbone interact. energy: -1.216 local terms energy: -209.310075 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -754.389311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.389311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.989311 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.914 local terms energy: -226.716425 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -744.905313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.905313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.105313 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -169.821 Base-Backbone interact. energy: -1.784 local terms energy: -194.063575 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: -118.800 (S_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: 240 Temperature: 1.300000 Total energy: -698.155451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.155451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155451 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -145.926 Base-Backbone interact. energy: -1.044 local terms energy: -193.243450 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -664.105878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.105878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.705878 (E_RNA) where: Base-Base interactions energy: -358.916 where: short stacking energy: -146.547 Base-Backbone interact. energy: 0.698 local terms energy: -183.488090 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -967.779922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.779922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.179922 (E_RNA) where: Base-Base interactions energy: -602.971 where: short stacking energy: -216.032 Base-Backbone interact. energy: 1.225 local terms energy: -245.433563 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -961.423242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.423242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.023242 (E_RNA) where: Base-Base interactions energy: -586.719 where: short stacking energy: -237.443 Base-Backbone interact. energy: 1.764 local terms energy: -254.067764 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -875.673279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.673279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.273279 (E_RNA) where: Base-Base interactions energy: -515.767 where: short stacking energy: -228.416 Base-Backbone interact. energy: 0.570 local terms energy: -238.075758 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -840.097073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.097073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.697073 (E_RNA) where: Base-Base interactions energy: -476.290 where: short stacking energy: -197.686 Base-Backbone interact. energy: 1.974 local terms energy: -243.381674 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -825.301706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.301706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.901706 (E_RNA) where: Base-Base interactions energy: -456.024 where: short stacking energy: -203.290 Base-Backbone interact. energy: -0.748 local terms energy: -246.129685 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -778.995926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.995926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.995926 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -178.108 Base-Backbone interact. energy: -0.264 local terms energy: -235.460437 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -760.095545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.095545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.295545 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -176.425 Base-Backbone interact. energy: -0.267 local terms energy: -229.169651 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -699.824817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.824817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.824817 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -167.899 Base-Backbone interact. energy: -1.099 local terms energy: -191.509936 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: -117.000 (S_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: 241 Temperature: 1.300000 Total energy: -669.939548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.939548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.139548 (E_RNA) where: Base-Base interactions energy: -345.938 where: short stacking energy: -138.466 Base-Backbone interact. energy: -0.101 local terms energy: -205.100243 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -679.019473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.019473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419473 (E_RNA) where: Base-Base interactions energy: -365.736 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.753 local terms energy: -191.930506 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: -120.600 (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: 242 Temperature: 0.900000 Total energy: -988.396843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.396843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.596843 (E_RNA) where: Base-Base interactions energy: -597.919 where: short stacking energy: -241.351 Base-Backbone interact. energy: -0.989 local terms energy: -270.688838 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -949.737891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.737891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.137891 (E_RNA) where: Base-Base interactions energy: -570.602 where: short stacking energy: -212.425 Base-Backbone interact. energy: -0.617 local terms energy: -257.918534 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -881.654447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.654447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.654447 (E_RNA) where: Base-Base interactions energy: -521.646 where: short stacking energy: -218.527 Base-Backbone interact. energy: -0.353 local terms energy: -242.655701 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -836.319802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.319802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.719802 (E_RNA) where: Base-Base interactions energy: -468.436 where: short stacking energy: -195.324 Base-Backbone interact. energy: -0.842 local terms energy: -246.441052 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -804.919924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.919924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.919924 (E_RNA) where: Base-Base interactions energy: -453.918 where: short stacking energy: -200.596 Base-Backbone interact. energy: 0.324 local terms energy: -234.325813 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: -117.000 (S_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: 242 Temperature: 1.150000 Total energy: -803.108744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.108744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.108744 (E_RNA) where: Base-Base interactions energy: -458.955 where: short stacking energy: -183.169 Base-Backbone interact. energy: 0.846 local terms energy: -227.999576 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -762.323322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.323322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.723322 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -176.304 Base-Backbone interact. energy: -0.463 local terms energy: -207.030922 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -120.600 (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: 242 Temperature: 1.250000 Total energy: -711.574747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.574747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774747 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -159.074 Base-Backbone interact. energy: 1.207 local terms energy: -207.364615 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: -118.800 (S_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: 242 Temperature: 1.300000 Total energy: -698.119808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.119808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.519808 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -149.284 Base-Backbone interact. energy: 3.485 local terms energy: -185.940625 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -677.538933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.538933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738933 (E_RNA) where: Base-Base interactions energy: -366.527 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.611 local terms energy: -191.601053 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: -118.800 (S_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: 243 Temperature: 0.900000 Total energy: -979.776340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.776340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.376340 (E_RNA) where: Base-Base interactions energy: -606.245 where: short stacking energy: -237.114 Base-Backbone interact. energy: -0.503 local terms energy: -250.628817 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -949.253894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.253894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.853894 (E_RNA) where: Base-Base interactions energy: -578.654 where: short stacking energy: -235.533 Base-Backbone interact. energy: -0.934 local terms energy: -247.266146 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -878.038474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.038474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.638474 (E_RNA) where: Base-Base interactions energy: -484.090 where: short stacking energy: -214.890 Base-Backbone interact. energy: -0.079 local terms energy: -271.469117 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -847.935323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.935323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.135323 (E_RNA) where: Base-Base interactions energy: -479.346 where: short stacking energy: -198.933 Base-Backbone interact. energy: 0.082 local terms energy: -249.871771 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -824.586428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.586428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.986428 (E_RNA) where: Base-Base interactions energy: -464.430 where: short stacking energy: -203.375 Base-Backbone interact. energy: -1.207 local terms energy: -238.349746 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -785.373943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.373943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.973943 (E_RNA) where: Base-Base interactions energy: -451.358 where: short stacking energy: -190.398 Base-Backbone interact. energy: 2.379 local terms energy: -213.994909 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -777.059838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.059838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.459838 (E_RNA) where: Base-Base interactions energy: -440.751 where: short stacking energy: -172.128 Base-Backbone interact. energy: 0.344 local terms energy: -216.053335 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: -120.600 (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: 243 Temperature: 1.250000 Total energy: -687.621432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.621432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221432 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -136.646 Base-Backbone interact. energy: 1.194 local terms energy: -182.348900 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -682.254180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.254180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254180 (E_RNA) where: Base-Base interactions energy: -385.894 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.355 local terms energy: -179.005223 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -652.778390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.778390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978390 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.718 local terms energy: -172.112201 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: -118.800 (S_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: 244 Temperature: 0.900000 Total energy: -992.173851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.173851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.573851 (E_RNA) where: Base-Base interactions energy: -621.667 where: short stacking energy: -236.404 Base-Backbone interact. energy: -0.318 local terms energy: -249.588333 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -964.767858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.767858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.367858 (E_RNA) where: Base-Base interactions energy: -586.689 where: short stacking energy: -235.942 Base-Backbone interact. energy: -0.262 local terms energy: -255.416231 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -70.944 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -873.560169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.560169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.160169 (E_RNA) where: Base-Base interactions energy: -489.838 where: short stacking energy: -209.695 Base-Backbone interact. energy: -1.052 local terms energy: -260.269617 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -832.370761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.370761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.570761 (E_RNA) where: Base-Base interactions energy: -456.225 where: short stacking energy: -197.924 Base-Backbone interact. energy: -1.077 local terms energy: -256.268917 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -835.554192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.554192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.154192 (E_RNA) where: Base-Base interactions energy: -480.731 where: short stacking energy: -202.867 Base-Backbone interact. energy: -0.488 local terms energy: -231.934663 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -748.545055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.545055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.145055 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -167.906 Base-Backbone interact. energy: -1.192 local terms energy: -210.509411 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -794.616824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.616824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.816824 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -183.522 Base-Backbone interact. energy: -0.812 local terms energy: -238.289478 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: -118.800 (S_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: 244 Temperature: 1.250000 Total energy: -686.932639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.932639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.332639 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.970 local terms energy: -185.879476 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -668.723979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.723979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.123979 (E_RNA) where: Base-Base interactions energy: -370.943 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.040 local terms energy: -177.141043 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -659.384381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.384381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.184381 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -156.028 Base-Backbone interact. energy: 3.119 local terms energy: -190.264951 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -993.985216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.585216 (E_RNA) where: Base-Base interactions energy: -622.711 where: short stacking energy: -232.189 Base-Backbone interact. energy: -1.491 local terms energy: -247.383384 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -963.728224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.728224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.128224 (E_RNA) where: Base-Base interactions energy: -579.278 where: short stacking energy: -211.346 Base-Backbone interact. energy: -1.847 local terms energy: -262.003134 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -874.126938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.126938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.126938 (E_RNA) where: Base-Base interactions energy: -494.926 where: short stacking energy: -204.826 Base-Backbone interact. energy: 0.356 local terms energy: -262.556859 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: -117.000 (S_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: 245 Temperature: 1.050000 Total energy: -820.819046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.819046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.419046 (E_RNA) where: Base-Base interactions energy: -469.319 where: short stacking energy: -203.999 Base-Backbone interact. energy: 0.218 local terms energy: -229.318636 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -812.333183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.333183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.933183 (E_RNA) where: Base-Base interactions energy: -458.534 where: short stacking energy: -194.423 Base-Backbone interact. energy: -0.203 local terms energy: -231.196370 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -804.498644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.498644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.498644 (E_RNA) where: Base-Base interactions energy: -470.815 where: short stacking energy: -189.236 Base-Backbone interact. energy: -0.608 local terms energy: -216.075084 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -730.325183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.325183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.725183 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.422 local terms energy: -194.492611 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -674.431855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.431855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.031855 (E_RNA) where: Base-Base interactions energy: -356.434 where: short stacking energy: -141.991 Base-Backbone interact. energy: 0.357 local terms energy: -195.955056 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -663.266520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.266520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.466520 (E_RNA) where: Base-Base interactions energy: -371.623 where: short stacking energy: -153.774 Base-Backbone interact. energy: 1.585 local terms energy: -174.427714 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -662.109206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.109206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.309206 (E_RNA) where: Base-Base interactions energy: -344.259 where: short stacking energy: -135.312 Base-Backbone interact. energy: -1.036 local terms energy: -198.013831 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -965.397150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.397150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.797150 (E_RNA) where: Base-Base interactions energy: -585.640 where: short stacking energy: -225.173 Base-Backbone interact. energy: -1.129 local terms energy: -258.027516 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -69.455 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -984.494964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.494964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.494964 (E_RNA) where: Base-Base interactions energy: -612.759 where: short stacking energy: -226.010 Base-Backbone interact. energy: -0.405 local terms energy: -254.330882 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -874.211169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.211169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.611169 (E_RNA) where: Base-Base interactions energy: -500.278 where: short stacking energy: -215.838 Base-Backbone interact. energy: -0.688 local terms energy: -252.645339 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: -120.600 (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: 246 Temperature: 1.050000 Total energy: -836.838520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.838520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.238520 (E_RNA) where: Base-Base interactions energy: -463.247 where: short stacking energy: -210.320 Base-Backbone interact. energy: 0.101 local terms energy: -253.092704 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -802.359279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.359279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.759279 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -193.649 Base-Backbone interact. energy: -0.489 local terms energy: -227.893061 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -792.328279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.328279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.928279 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -182.735 Base-Backbone interact. energy: 1.534 local terms energy: -235.949938 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -751.511234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.511234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.911234 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.694 local terms energy: -206.703691 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -680.307797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.307797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.107797 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -152.060 Base-Backbone interact. energy: 0.701 local terms energy: -194.635633 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -671.546427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.546427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146427 (E_RNA) where: Base-Base interactions energy: -357.422 where: short stacking energy: -135.550 Base-Backbone interact. energy: 0.950 local terms energy: -192.674359 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -662.979437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.979437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.379437 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -154.315 Base-Backbone interact. energy: -1.510 local terms energy: -172.143515 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -975.594935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.594935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.794935 (E_RNA) where: Base-Base interactions energy: -595.038 where: short stacking energy: -227.430 Base-Backbone interact. energy: -0.562 local terms energy: -261.195017 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -974.995426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.995426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.595426 (E_RNA) where: Base-Base interactions energy: -599.640 where: short stacking energy: -227.523 Base-Backbone interact. energy: -0.877 local terms energy: -252.078501 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -62.718 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -857.180488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.180488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.580488 (E_RNA) where: Base-Base interactions energy: -487.602 where: short stacking energy: -211.913 Base-Backbone interact. energy: -2.309 local terms energy: -246.669688 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: -120.600 (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: 247 Temperature: 1.050000 Total energy: -835.552441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.552441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.752441 (E_RNA) where: Base-Base interactions energy: -474.775 where: short stacking energy: -223.144 Base-Backbone interact. energy: -0.025 local terms energy: -241.952380 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: -118.800 (S_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: 247 Temperature: 1.100000 Total energy: -811.521646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.521646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.521646 (E_RNA) where: Base-Base interactions energy: -461.164 where: short stacking energy: -198.847 Base-Backbone interact. energy: 0.109 local terms energy: -233.466831 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -63.227 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -788.532179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.532179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.732179 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -180.191 Base-Backbone interact. energy: 0.240 local terms energy: -235.159592 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -781.730084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.730084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.330084 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -182.234 Base-Backbone interact. energy: -0.424 local terms energy: -220.622306 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -669.618464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.618464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818464 (E_RNA) where: Base-Base interactions energy: -350.627 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.968 local terms energy: -199.223517 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -672.900786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.900786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300786 (E_RNA) where: Base-Base interactions energy: -377.784 where: short stacking energy: -152.056 Base-Backbone interact. energy: 0.133 local terms energy: -174.649954 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -674.105427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.105427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705427 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.726 local terms energy: -181.046257 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -975.440591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.440591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.040591 (E_RNA) where: Base-Base interactions energy: -588.942 where: short stacking energy: -235.218 Base-Backbone interact. energy: -1.611 local terms energy: -262.487468 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -67.111 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -980.711835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.711835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.111835 (E_RNA) where: Base-Base interactions energy: -614.843 where: short stacking energy: -231.505 Base-Backbone interact. energy: 1.431 local terms energy: -246.700110 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -879.618124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.618124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.018124 (E_RNA) where: Base-Base interactions energy: -510.693 where: short stacking energy: -229.410 Base-Backbone interact. energy: -0.456 local terms energy: -247.868653 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -870.536426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.536426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.136426 (E_RNA) where: Base-Base interactions energy: -490.615 where: short stacking energy: -189.209 Base-Backbone interact. energy: 3.093 local terms energy: -260.614162 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -828.805249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.805249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.405249 (E_RNA) where: Base-Base interactions energy: -474.166 where: short stacking energy: -209.730 Base-Backbone interact. energy: -0.592 local terms energy: -231.647553 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -780.310667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.310667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.510667 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -172.148 Base-Backbone interact. energy: 0.343 local terms energy: -232.765014 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -786.119476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.119476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.319476 (E_RNA) where: Base-Base interactions energy: -445.067 where: short stacking energy: -191.205 Base-Backbone interact. energy: -0.879 local terms energy: -221.372955 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: -118.800 (S_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: 248 Temperature: 1.250000 Total energy: -698.174398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.174398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574398 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -150.779 Base-Backbone interact. energy: -1.326 local terms energy: -213.134211 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -675.652713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.652713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852713 (E_RNA) where: Base-Base interactions energy: -380.261 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.045 local terms energy: -176.546408 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -652.152294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.152294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552294 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -140.370 Base-Backbone interact. energy: 0.732 local terms energy: -184.713838 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -978.606418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.606418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.006418 (E_RNA) where: Base-Base interactions energy: -596.892 where: short stacking energy: -236.703 Base-Backbone interact. energy: -0.586 local terms energy: -260.528826 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -976.942514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.942514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.142514 (E_RNA) where: Base-Base interactions energy: -590.628 where: short stacking energy: -235.405 Base-Backbone interact. energy: 0.170 local terms energy: -267.684333 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -877.495694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.495694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.695694 (E_RNA) where: Base-Base interactions energy: -503.280 where: short stacking energy: -220.235 Base-Backbone interact. energy: -0.376 local terms energy: -255.039028 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -854.605425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.605425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.605425 (E_RNA) where: Base-Base interactions energy: -491.032 where: short stacking energy: -204.040 Base-Backbone interact. energy: 2.635 local terms energy: -249.208186 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: -117.000 (S_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: 249 Temperature: 1.100000 Total energy: -809.323656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.323656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.723656 (E_RNA) where: Base-Base interactions energy: -450.727 where: short stacking energy: -177.551 Base-Backbone interact. energy: -0.719 local terms energy: -237.277015 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -780.695540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.695540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.695540 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -179.854 Base-Backbone interact. energy: -0.145 local terms energy: -222.145326 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -754.118034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.118034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.318034 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -170.913 Base-Backbone interact. energy: 0.211 local terms energy: -195.438065 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -748.589371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.589371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.789371 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -177.813 Base-Backbone interact. energy: 1.684 local terms energy: -213.268428 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: -118.800 (S_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: 249 Temperature: 1.300000 Total energy: -680.743924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.743924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743924 (E_RNA) where: Base-Base interactions energy: -351.869 where: short stacking energy: -140.755 Base-Backbone interact. energy: 1.366 local terms energy: -213.241134 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -673.464726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.464726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.464726 (E_RNA) where: Base-Base interactions energy: -370.426 where: short stacking energy: -148.531 Base-Backbone interact. energy: 1.817 local terms energy: -187.855253 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -976.746935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.746935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.346935 (E_RNA) where: Base-Base interactions energy: -586.236 where: short stacking energy: -231.810 Base-Backbone interact. energy: -0.780 local terms energy: -267.331107 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -70.611 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -962.126464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.126464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.726464 (E_RNA) where: Base-Base interactions energy: -590.219 where: short stacking energy: -235.439 Base-Backbone interact. energy: -0.479 local terms energy: -249.029103 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -884.664297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.664297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.064297 (E_RNA) where: Base-Base interactions energy: -511.935 where: short stacking energy: -199.016 Base-Backbone interact. energy: 0.543 local terms energy: -252.671941 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -860.679243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.679243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.679243 (E_RNA) where: Base-Base interactions energy: -473.818 where: short stacking energy: -211.447 Base-Backbone interact. energy: 0.747 local terms energy: -270.607404 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -67.690 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -827.932918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.932918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.332918 (E_RNA) where: Base-Base interactions energy: -464.561 where: short stacking energy: -191.030 Base-Backbone interact. energy: 0.592 local terms energy: -243.363906 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -793.921519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.921519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.321519 (E_RNA) where: Base-Base interactions energy: -440.297 where: short stacking energy: -181.918 Base-Backbone interact. energy: 1.079 local terms energy: -234.102574 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -760.693494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.693494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.293494 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -175.861 Base-Backbone interact. energy: -0.462 local terms energy: -226.589573 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -729.187435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.187435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.387435 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -168.842 Base-Backbone interact. energy: 3.572 local terms energy: -205.754876 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: -118.800 (S_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: 250 Temperature: 1.300000 Total energy: -701.984812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.984812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384812 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.694 local terms energy: -192.606410 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -700.417124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.417124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.617124 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -145.016 Base-Backbone interact. energy: -1.915 local terms energy: -199.185700 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -974.620064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.620064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.220064 (E_RNA) where: Base-Base interactions energy: -588.174 where: short stacking energy: -238.408 Base-Backbone interact. energy: 0.172 local terms energy: -264.217526 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -971.483946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.483946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.683946 (E_RNA) where: Base-Base interactions energy: -587.016 where: short stacking energy: -235.193 Base-Backbone interact. energy: 1.192 local terms energy: -266.859628 where: bonds (distance) C4'-P energy: -56.937 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -884.832956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.832956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.232956 (E_RNA) where: Base-Base interactions energy: -502.964 where: short stacking energy: -211.932 Base-Backbone interact. energy: -1.055 local terms energy: -260.213679 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -863.158026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.158026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.758026 (E_RNA) where: Base-Base interactions energy: -500.160 where: short stacking energy: -209.225 Base-Backbone interact. energy: -0.603 local terms energy: -239.995216 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -822.125468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.125468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.725468 (E_RNA) where: Base-Base interactions energy: -464.112 where: short stacking energy: -177.748 Base-Backbone interact. energy: -1.437 local terms energy: -234.177142 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -805.605035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.605035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.005035 (E_RNA) where: Base-Base interactions energy: -473.058 where: short stacking energy: -193.885 Base-Backbone interact. energy: 6.130 local terms energy: -218.077046 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -784.032491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.032491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.432491 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -172.635 Base-Backbone interact. energy: 0.755 local terms energy: -231.794551 where: bonds (distance) C4'-P energy: -53.253 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -787.051212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.051212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.451212 (E_RNA) where: Base-Base interactions energy: -454.176 where: short stacking energy: -193.751 Base-Backbone interact. energy: -0.125 local terms energy: -212.150301 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -682.324767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.324767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524767 (E_RNA) where: Base-Base interactions energy: -348.768 where: short stacking energy: -133.810 Base-Backbone interact. energy: 3.912 local terms energy: -218.668851 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: -118.800 (S_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: 251 Temperature: 1.350000 Total energy: -725.491185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.491185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691185 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -166.992 Base-Backbone interact. energy: -1.187 local terms energy: -206.584466 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: -118.800 (S_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: 252 Temperature: 0.900000 Total energy: -992.295903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.295903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.695903 (E_RNA) where: Base-Base interactions energy: -619.203 where: short stacking energy: -246.832 Base-Backbone interact. energy: -0.958 local terms energy: -251.534513 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -66.693 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -965.604491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.604491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.204491 (E_RNA) where: Base-Base interactions energy: -583.011 where: short stacking energy: -231.910 Base-Backbone interact. energy: -2.595 local terms energy: -257.598165 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -858.286324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.286324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.086324 (E_RNA) where: Base-Base interactions energy: -486.525 where: short stacking energy: -202.173 Base-Backbone interact. energy: -0.075 local terms energy: -256.486292 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -58.679 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -862.780543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.780543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.580543 (E_RNA) where: Base-Base interactions energy: -492.510 where: short stacking energy: -222.268 Base-Backbone interact. energy: -0.153 local terms energy: -254.917397 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -68.727 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -804.180368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.180368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.180368 (E_RNA) where: Base-Base interactions energy: -450.877 where: short stacking energy: -201.213 Base-Backbone interact. energy: -0.472 local terms energy: -235.831892 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: -117.000 (S_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: 252 Temperature: 1.150000 Total energy: -771.415169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.415169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.815169 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.075 local terms energy: -213.966131 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -783.564045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.564045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.964045 (E_RNA) where: Base-Base interactions energy: -452.007 where: short stacking energy: -192.031 Base-Backbone interact. energy: -0.829 local terms energy: -210.127307 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -749.842163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.842163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.042163 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.717 local terms energy: -210.890236 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: -118.800 (S_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: 252 Temperature: 1.300000 Total energy: -691.547404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.547404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947404 (E_RNA) where: Base-Base interactions energy: -364.086 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.926 local terms energy: -205.935809 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -632.410599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.410599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.810599 (E_RNA) where: Base-Base interactions energy: -338.089 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.282 local terms energy: -173.439716 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: -120.600 (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: 253 Temperature: 0.900000 Total energy: -972.447996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.447996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.647996 (E_RNA) where: Base-Base interactions energy: -595.965 where: short stacking energy: -230.464 Base-Backbone interact. energy: 0.782 local terms energy: -258.464104 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -939.608029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.608029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.208029 (E_RNA) where: Base-Base interactions energy: -548.864 where: short stacking energy: -227.822 Base-Backbone interact. energy: -0.119 local terms energy: -268.225010 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -864.808691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.808691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.408691 (E_RNA) where: Base-Base interactions energy: -502.749 where: short stacking energy: -216.446 Base-Backbone interact. energy: 0.549 local terms energy: -240.208069 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -59.944 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -843.844359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.844359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.044359 (E_RNA) where: Base-Base interactions energy: -492.201 where: short stacking energy: -208.990 Base-Backbone interact. energy: 2.752 local terms energy: -235.595424 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: -118.800 (S_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: 253 Temperature: 1.100000 Total energy: -802.767040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.767040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.567040 (E_RNA) where: Base-Base interactions energy: -453.354 where: short stacking energy: -183.655 Base-Backbone interact. energy: -1.175 local terms energy: -233.038606 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -760.919063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.919063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.319063 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.500 local terms energy: -213.705804 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -750.935793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.935793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.335793 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -164.814 Base-Backbone interact. energy: 0.533 local terms energy: -211.405406 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -774.601147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.601147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.201147 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -175.956 Base-Backbone interact. energy: -0.367 local terms energy: -226.693372 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -660.651271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.651271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.251271 (E_RNA) where: Base-Base interactions energy: -350.430 where: short stacking energy: -145.292 Base-Backbone interact. energy: -1.173 local terms energy: -195.649085 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -668.951885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.951885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951885 (E_RNA) where: Base-Base interactions energy: -342.727 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.527 local terms energy: -208.698568 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: -117.000 (S_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: 254 Temperature: 0.900000 Total energy: -982.659072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.659072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.059072 (E_RNA) where: Base-Base interactions energy: -593.798 where: short stacking energy: -227.554 Base-Backbone interact. energy: -0.170 local terms energy: -268.091159 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -69.974 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -949.119415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.119415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.519415 (E_RNA) where: Base-Base interactions energy: -560.384 where: short stacking energy: -228.967 Base-Backbone interact. energy: 0.140 local terms energy: -268.274816 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -880.608309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.608309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.208309 (E_RNA) where: Base-Base interactions energy: -516.937 where: short stacking energy: -217.463 Base-Backbone interact. energy: 1.852 local terms energy: -243.123174 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -819.452274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.452274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.852274 (E_RNA) where: Base-Base interactions energy: -478.146 where: short stacking energy: -193.457 Base-Backbone interact. energy: -0.790 local terms energy: -219.916594 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -819.448623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.448623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.048623 (E_RNA) where: Base-Base interactions energy: -461.346 where: short stacking energy: -197.940 Base-Backbone interact. energy: -0.453 local terms energy: -235.249205 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -793.696876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.696876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.296876 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -179.246 Base-Backbone interact. energy: -1.188 local terms energy: -231.230686 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -767.537270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.537270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.937270 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.796 local terms energy: -230.572584 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -761.293751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.293751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.893751 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -167.316 Base-Backbone interact. energy: 3.354 local terms energy: -223.767749 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -667.497776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.497776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697776 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.625 local terms energy: -187.821915 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: -118.800 (S_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: -667.687261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.687261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.287261 (E_RNA) where: Base-Base interactions energy: -364.695 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.697 local terms energy: -188.896042 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -965.622543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.622543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.022543 (E_RNA) where: Base-Base interactions energy: -588.073 where: short stacking energy: -229.298 Base-Backbone interact. energy: -0.423 local terms energy: -256.527188 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -960.605443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.605443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.405443 (E_RNA) where: Base-Base interactions energy: -574.820 where: short stacking energy: -238.177 Base-Backbone interact. energy: -0.860 local terms energy: -269.725118 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -859.436932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.436932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.636932 (E_RNA) where: Base-Base interactions energy: -504.202 where: short stacking energy: -213.486 Base-Backbone interact. energy: -0.381 local terms energy: -236.054029 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: -118.800 (S_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: 255 Temperature: 1.050000 Total energy: -856.535021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.535021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.935021 (E_RNA) where: Base-Base interactions energy: -490.186 where: short stacking energy: -208.670 Base-Backbone interact. energy: -0.076 local terms energy: -245.673643 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -800.622102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.622102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.022102 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -189.858 Base-Backbone interact. energy: -0.365 local terms energy: -235.985207 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -57.189 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -787.970399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.970399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.370399 (E_RNA) where: Base-Base interactions energy: -445.387 where: short stacking energy: -185.314 Base-Backbone interact. energy: 0.767 local terms energy: -222.750665 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -771.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.275601 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -181.873 Base-Backbone interact. energy: 0.566 local terms energy: -225.616191 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -696.725642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.725642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125642 (E_RNA) where: Base-Base interactions energy: -372.829 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.195 local terms energy: -203.101246 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -675.146527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.146527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.746527 (E_RNA) where: Base-Base interactions energy: -355.175 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.209 local terms energy: -197.362248 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -660.415352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.415352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.415352 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -143.915 Base-Backbone interact. energy: 0.352 local terms energy: -174.560488 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -987.422440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.422440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.022440 (E_RNA) where: Base-Base interactions energy: -586.032 where: short stacking energy: -230.111 Base-Backbone interact. energy: -0.212 local terms energy: -278.778238 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -76.476 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -966.320490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.320490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.920490 (E_RNA) where: Base-Base interactions energy: -580.413 where: short stacking energy: -221.916 Base-Backbone interact. energy: -0.439 local terms energy: -263.068764 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -886.120810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.120810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.520810 (E_RNA) where: Base-Base interactions energy: -504.760 where: short stacking energy: -221.803 Base-Backbone interact. energy: -0.418 local terms energy: -260.343083 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -67.144 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -829.656520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.656520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.056520 (E_RNA) where: Base-Base interactions energy: -474.642 where: short stacking energy: -200.575 Base-Backbone interact. energy: 1.351 local terms energy: -235.765047 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -816.756249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.756249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.356249 (E_RNA) where: Base-Base interactions energy: -457.923 where: short stacking energy: -193.235 Base-Backbone interact. energy: 3.437 local terms energy: -239.870225 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -776.053178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.053178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.453178 (E_RNA) where: Base-Base interactions energy: -446.399 where: short stacking energy: -192.181 Base-Backbone interact. energy: 2.239 local terms energy: -211.293114 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -752.930415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.930415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.530415 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -175.849 Base-Backbone interact. energy: 1.108 local terms energy: -225.045659 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -716.779766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.779766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979766 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -163.308 Base-Backbone interact. energy: 1.236 local terms energy: -218.640586 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: -118.800 (S_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: -682.593373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.593373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593373 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -144.209 Base-Backbone interact. energy: -1.082 local terms energy: -190.116135 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: -117.000 (S_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: 256 Temperature: 1.350000 Total energy: -657.455832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.455832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.855832 (E_RNA) where: Base-Base interactions energy: -352.381 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.480 local terms energy: -183.995130 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -981.189936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.189936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.789936 (E_RNA) where: Base-Base interactions energy: -598.728 where: short stacking energy: -225.887 Base-Backbone interact. energy: -2.132 local terms energy: -257.929551 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -967.826247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.826247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.026247 (E_RNA) where: Base-Base interactions energy: -585.705 where: short stacking energy: -233.621 Base-Backbone interact. energy: -0.438 local terms energy: -262.882944 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: -118.800 (S_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: 257 Temperature: 1.000000 Total energy: -908.680298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.680298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.080298 (E_RNA) where: Base-Base interactions energy: -539.710 where: short stacking energy: -209.030 Base-Backbone interact. energy: -0.145 local terms energy: -248.225165 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -62.095 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -853.988266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.988266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.588266 (E_RNA) where: Base-Base interactions energy: -490.628 where: short stacking energy: -209.954 Base-Backbone interact. energy: 2.010 local terms energy: -242.970265 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -821.940069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.940069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.340069 (E_RNA) where: Base-Base interactions energy: -462.689 where: short stacking energy: -192.972 Base-Backbone interact. energy: -0.243 local terms energy: -238.408251 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -799.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.017832 (E_RNA) where: Base-Base interactions energy: -455.163 where: short stacking energy: -183.566 Base-Backbone interact. energy: 0.361 local terms energy: -222.215449 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -758.146988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.146988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.746988 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -183.124 Base-Backbone interact. energy: -0.532 local terms energy: -207.310706 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -720.775086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.775086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375086 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.530 local terms energy: -219.846554 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -696.936388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.936388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536388 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -161.933 Base-Backbone interact. energy: 0.101 local terms energy: -189.806476 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -669.778723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.778723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578723 (E_RNA) where: Base-Base interactions energy: -353.490 where: short stacking energy: -135.078 Base-Backbone interact. energy: -0.797 local terms energy: -200.290845 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -995.919948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.919948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.519948 (E_RNA) where: Base-Base interactions energy: -601.592 where: short stacking energy: -237.321 Base-Backbone interact. energy: -1.211 local terms energy: -270.717492 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -69.760 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -971.909681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.909681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.509681 (E_RNA) where: Base-Base interactions energy: -596.702 where: short stacking energy: -250.288 Base-Backbone interact. energy: -0.728 local terms energy: -252.079809 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -69.334 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -891.882889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.882889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.482889 (E_RNA) where: Base-Base interactions energy: -547.671 where: short stacking energy: -209.367 Base-Backbone interact. energy: 2.344 local terms energy: -233.156046 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -62.770 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -851.052589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.052589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.252589 (E_RNA) where: Base-Base interactions energy: -488.439 where: short stacking energy: -210.590 Base-Backbone interact. energy: -0.468 local terms energy: -243.345433 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: -118.800 (S_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: 258 Temperature: 1.100000 Total energy: -803.187042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.187042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.387042 (E_RNA) where: Base-Base interactions energy: -450.944 where: short stacking energy: -186.920 Base-Backbone interact. energy: 0.632 local terms energy: -234.075128 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -798.650160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.650160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.050160 (E_RNA) where: Base-Base interactions energy: -456.634 where: short stacking energy: -193.298 Base-Backbone interact. energy: -2.201 local terms energy: -219.215620 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -717.553720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.553720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953720 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -167.903 Base-Backbone interact. energy: -1.423 local terms energy: -202.259625 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -763.142573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.142573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.342573 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.128 local terms energy: -222.347654 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: -118.800 (S_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: 258 Temperature: 1.300000 Total energy: -642.046624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.046624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.446624 (E_RNA) where: Base-Base interactions energy: -361.157 where: short stacking energy: -132.247 Base-Backbone interact. energy: 3.428 local terms energy: -163.717034 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -689.769675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.769675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969675 (E_RNA) where: Base-Base interactions energy: -384.724 where: short stacking energy: -166.700 Base-Backbone interact. energy: 1.127 local terms energy: -187.372815 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -990.110269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.110269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.310269 (E_RNA) where: Base-Base interactions energy: -607.311 where: short stacking energy: -227.572 Base-Backbone interact. energy: -0.922 local terms energy: -263.077351 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: -118.800 (S_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: 259 Temperature: 0.950000 Total energy: -975.585561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.585561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.985561 (E_RNA) where: Base-Base interactions energy: -589.783 where: short stacking energy: -216.628 Base-Backbone interact. energy: -2.452 local terms energy: -262.750691 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -896.033022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.033022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.633022 (E_RNA) where: Base-Base interactions energy: -513.235 where: short stacking energy: -208.622 Base-Backbone interact. energy: -1.484 local terms energy: -258.914172 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -822.364330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.364330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.964330 (E_RNA) where: Base-Base interactions energy: -474.166 where: short stacking energy: -186.929 Base-Backbone interact. energy: -0.146 local terms energy: -225.652085 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -824.070578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.070578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.670578 (E_RNA) where: Base-Base interactions energy: -468.802 where: short stacking energy: -189.556 Base-Backbone interact. energy: -0.639 local terms energy: -232.229271 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -773.775248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.775248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.175248 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -170.105 Base-Backbone interact. energy: 0.377 local terms energy: -229.200019 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -746.247727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.247727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.447727 (E_RNA) where: Base-Base interactions energy: -432.943 where: short stacking energy: -182.558 Base-Backbone interact. energy: -0.744 local terms energy: -193.760778 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -752.143325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.143325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.543325 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -178.968 Base-Backbone interact. energy: 0.613 local terms energy: -206.693372 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -682.328993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.328993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.528993 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -142.385 Base-Backbone interact. energy: 0.133 local terms energy: -186.993383 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -633.930841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.930841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.130841 (E_RNA) where: Base-Base interactions energy: -340.039 where: short stacking energy: -126.651 Base-Backbone interact. energy: -0.040 local terms energy: -175.051553 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1007.495201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.495201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.095201 (E_RNA) where: Base-Base interactions energy: -620.638 where: short stacking energy: -235.957 Base-Backbone interact. energy: -0.697 local terms energy: -263.760211 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -68.540 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1004.333415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.333415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.533415 (E_RNA) where: Base-Base interactions energy: -617.692 where: short stacking energy: -229.415 Base-Backbone interact. energy: 0.445 local terms energy: -268.287075 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -68.034 Dist. restrs. and SS energy: -118.800 (S_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: 260 Temperature: 1.000000 Total energy: -925.842030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.842030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.042030 (E_RNA) where: Base-Base interactions energy: -559.875 where: short stacking energy: -232.526 Base-Backbone interact. energy: -0.416 local terms energy: -246.751074 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -66.195 Dist. restrs. and SS energy: -118.800 (S_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: 260 Temperature: 1.050000 Total energy: -840.478374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.478374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.678374 (E_RNA) where: Base-Base interactions energy: -484.435 where: short stacking energy: -188.980 Base-Backbone interact. energy: -0.619 local terms energy: -236.624272 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: -118.800 (S_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: 260 Temperature: 1.100000 Total energy: -827.295599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.295599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.695599 (E_RNA) where: Base-Base interactions energy: -473.758 where: short stacking energy: -210.361 Base-Backbone interact. energy: 1.079 local terms energy: -234.016861 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -793.576715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.576715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.176715 (E_RNA) where: Base-Base interactions energy: -466.446 where: short stacking energy: -184.406 Base-Backbone interact. energy: 0.170 local terms energy: -204.900617 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -764.334549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.334549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.734549 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -170.403 Base-Backbone interact. energy: -1.637 local terms energy: -213.545176 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -717.804937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.804937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004937 (E_RNA) where: Base-Base interactions energy: -390.464 where: short stacking energy: -157.767 Base-Backbone interact. energy: -1.051 local terms energy: -207.490178 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: -118.800 (S_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: 260 Temperature: 1.300000 Total energy: -686.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808642 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -154.199 Base-Backbone interact. energy: -1.379 local terms energy: -190.722295 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -638.069861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.069861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.069861 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -137.251 Base-Backbone interact. energy: 1.664 local terms energy: -184.645304 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1003.356544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.356544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.756544 (E_RNA) where: Base-Base interactions energy: -609.024 where: short stacking energy: -232.505 Base-Backbone interact. energy: 0.384 local terms energy: -274.116225 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -70.690 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -990.239332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.239332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.839332 (E_RNA) where: Base-Base interactions energy: -598.951 where: short stacking energy: -226.919 Base-Backbone interact. energy: -0.399 local terms energy: -268.488904 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -928.062908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.062908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.262908 (E_RNA) where: Base-Base interactions energy: -547.646 where: short stacking energy: -231.001 Base-Backbone interact. energy: 1.494 local terms energy: -263.110753 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -866.385142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.385142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.985142 (E_RNA) where: Base-Base interactions energy: -514.251 where: short stacking energy: -227.522 Base-Backbone interact. energy: 0.378 local terms energy: -230.112456 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -68.993 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -826.489133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.489133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.889133 (E_RNA) where: Base-Base interactions energy: -481.516 where: short stacking energy: -211.236 Base-Backbone interact. energy: 1.632 local terms energy: -226.004553 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -781.828676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.828676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.828676 (E_RNA) where: Base-Base interactions energy: -450.379 where: short stacking energy: -181.171 Base-Backbone interact. energy: -0.556 local terms energy: -213.893583 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: -117.000 (S_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: 261 Temperature: 1.200000 Total energy: -758.094155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.094155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.294155 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -184.659 Base-Backbone interact. energy: -0.637 local terms energy: -202.937415 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: -118.800 (S_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: 261 Temperature: 1.250000 Total energy: -749.612719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.612719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.012719 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.759 local terms energy: -213.612554 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -684.841365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.841365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.041365 (E_RNA) where: Base-Base interactions energy: -373.987 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.643 local terms energy: -191.411155 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -603.933611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.933611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.533611 (E_RNA) where: Base-Base interactions energy: -316.359 where: short stacking energy: -125.404 Base-Backbone interact. energy: -0.504 local terms energy: -173.671112 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -991.689645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.689645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.289645 (E_RNA) where: Base-Base interactions energy: -608.415 where: short stacking energy: -238.743 Base-Backbone interact. energy: -0.880 local terms energy: -259.994621 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -991.003500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.003500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.603500 (E_RNA) where: Base-Base interactions energy: -613.783 where: short stacking energy: -232.012 Base-Backbone interact. energy: -0.759 local terms energy: -254.061654 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -907.180442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.180442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.780442 (E_RNA) where: Base-Base interactions energy: -533.016 where: short stacking energy: -229.288 Base-Backbone interact. energy: 0.193 local terms energy: -251.957548 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -847.071812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.071812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.471812 (E_RNA) where: Base-Base interactions energy: -472.348 where: short stacking energy: -205.072 Base-Backbone interact. energy: 0.397 local terms energy: -254.520770 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -69.460 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -814.667387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.667387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.267387 (E_RNA) where: Base-Base interactions energy: -462.966 where: short stacking energy: -201.571 Base-Backbone interact. energy: -0.557 local terms energy: -237.744767 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -767.057730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.057730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.257730 (E_RNA) where: Base-Base interactions energy: -440.216 where: short stacking energy: -184.216 Base-Backbone interact. energy: -0.661 local terms energy: -207.380907 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: -118.800 (S_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: -769.982558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.982558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.582558 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -185.719 Base-Backbone interact. energy: 1.450 local terms energy: -211.545371 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -739.289386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.289386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.489386 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -183.942 Base-Backbone interact. energy: -0.910 local terms energy: -194.438218 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: -118.800 (S_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: 262 Temperature: 1.300000 Total energy: -678.310432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.310432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710432 (E_RNA) where: Base-Base interactions energy: -346.937 where: short stacking energy: -142.821 Base-Backbone interact. energy: -1.020 local terms energy: -209.753077 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -592.386159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.586159 (E_RNA) where: Base-Base interactions energy: -305.237 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.058 local terms energy: -186.290887 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -987.930388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.930388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.530388 (E_RNA) where: Base-Base interactions energy: -603.932 where: short stacking energy: -224.494 Base-Backbone interact. energy: -0.919 local terms energy: -260.679100 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -965.344973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.344973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.944973 (E_RNA) where: Base-Base interactions energy: -586.628 where: short stacking energy: -228.645 Base-Backbone interact. energy: -1.421 local terms energy: -254.896442 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -906.782879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.782879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.382879 (E_RNA) where: Base-Base interactions energy: -541.822 where: short stacking energy: -217.563 Base-Backbone interact. energy: -1.039 local terms energy: -241.522638 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -841.827983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.827983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.227983 (E_RNA) where: Base-Base interactions energy: -480.647 where: short stacking energy: -216.341 Base-Backbone interact. energy: -2.736 local terms energy: -237.845159 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -64.258 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -796.085308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.085308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.285308 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.572 local terms energy: -248.808950 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: -118.800 (S_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: -776.220153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.220153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.620153 (E_RNA) where: Base-Base interactions energy: -447.385 where: short stacking energy: -180.574 Base-Backbone interact. energy: -0.550 local terms energy: -207.685209 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -764.639986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.639986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.039986 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -181.011 Base-Backbone interact. energy: 3.213 local terms energy: -218.512794 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: -120.600 (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: 263 Temperature: 1.250000 Total energy: -754.246276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.246276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.646276 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -183.916 Base-Backbone interact. energy: -0.697 local terms energy: -203.129179 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -680.414140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.414140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814140 (E_RNA) where: Base-Base interactions energy: -357.442 where: short stacking energy: -140.113 Base-Backbone interact. energy: 1.719 local terms energy: -204.090741 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -590.324926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.324926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.124926 (E_RNA) where: Base-Base interactions energy: -295.509 where: short stacking energy: -137.213 Base-Backbone interact. energy: -0.232 local terms energy: -197.384297 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -977.221134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.221134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.621134 (E_RNA) where: Base-Base interactions energy: -597.182 where: short stacking energy: -228.377 Base-Backbone interact. energy: 1.771 local terms energy: -261.209494 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -986.967411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.967411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.367411 (E_RNA) where: Base-Base interactions energy: -606.815 where: short stacking energy: -229.664 Base-Backbone interact. energy: -0.263 local terms energy: -259.289125 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -894.607417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.607417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.207417 (E_RNA) where: Base-Base interactions energy: -525.984 where: short stacking energy: -220.780 Base-Backbone interact. energy: -0.341 local terms energy: -245.882682 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -843.750629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.750629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.950629 (E_RNA) where: Base-Base interactions energy: -484.223 where: short stacking energy: -195.927 Base-Backbone interact. energy: -0.997 local terms energy: -239.729836 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -782.566531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.566531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.166531 (E_RNA) where: Base-Base interactions energy: -444.652 where: short stacking energy: -175.108 Base-Backbone interact. energy: -1.055 local terms energy: -214.459476 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -796.096785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.096785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.296785 (E_RNA) where: Base-Base interactions energy: -452.661 where: short stacking energy: -175.918 Base-Backbone interact. energy: -1.415 local terms energy: -223.221144 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: -118.800 (S_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: 264 Temperature: 1.200000 Total energy: -790.526387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.526387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.726387 (E_RNA) where: Base-Base interactions energy: -458.693 where: short stacking energy: -186.313 Base-Backbone interact. energy: -0.255 local terms energy: -212.777758 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -721.581943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.581943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.981943 (E_RNA) where: Base-Base interactions energy: -387.908 where: short stacking energy: -151.763 Base-Backbone interact. energy: -1.517 local terms energy: -211.556567 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -669.755428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.755428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755428 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.680 local terms energy: -186.296209 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -648.666885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.666885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866885 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -149.073 Base-Backbone interact. energy: 2.020 local terms energy: -178.883283 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -981.592851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.592851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.192851 (E_RNA) where: Base-Base interactions energy: -583.007 where: short stacking energy: -215.665 Base-Backbone interact. energy: -1.729 local terms energy: -274.457544 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -71.344 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -972.311209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.311209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.711209 (E_RNA) where: Base-Base interactions energy: -599.524 where: short stacking energy: -218.851 Base-Backbone interact. energy: -0.157 local terms energy: -252.030222 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -885.234094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.234094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.634094 (E_RNA) where: Base-Base interactions energy: -508.577 where: short stacking energy: -213.354 Base-Backbone interact. energy: -0.442 local terms energy: -255.614443 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -857.382636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.382636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.782636 (E_RNA) where: Base-Base interactions energy: -493.440 where: short stacking energy: -221.108 Base-Backbone interact. energy: 0.003 local terms energy: -243.345843 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -66.804 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -802.398901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.398901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.798901 (E_RNA) where: Base-Base interactions energy: -450.582 where: short stacking energy: -197.871 Base-Backbone interact. energy: -0.750 local terms energy: -230.466653 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -825.938152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.938152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.938152 (E_RNA) where: Base-Base interactions energy: -488.112 where: short stacking energy: -215.744 Base-Backbone interact. energy: -0.727 local terms energy: -220.099818 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: -117.000 (S_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: 265 Temperature: 1.200000 Total energy: -762.350892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.350892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.750892 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -171.126 Base-Backbone interact. energy: 0.936 local terms energy: -219.740281 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -690.083328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.083328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.683328 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -151.970 Base-Backbone interact. energy: -0.773 local terms energy: -193.979500 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: -122.400 (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: 265 Temperature: 1.300000 Total energy: -681.476239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.476239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.076239 (E_RNA) where: Base-Base interactions energy: -365.935 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.158 local terms energy: -192.983324 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -642.916136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.916136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516136 (E_RNA) where: Base-Base interactions energy: -333.296 where: short stacking energy: -139.746 Base-Backbone interact. energy: -0.876 local terms energy: -195.343896 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -988.610588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.610588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.810588 (E_RNA) where: Base-Base interactions energy: -599.411 where: short stacking energy: -233.396 Base-Backbone interact. energy: -1.114 local terms energy: -269.285611 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -69.931 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -967.478133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.478133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.678133 (E_RNA) where: Base-Base interactions energy: -580.018 where: short stacking energy: -228.418 Base-Backbone interact. energy: -0.132 local terms energy: -268.528406 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -76.381 Dist. restrs. and SS energy: -118.800 (S_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: 266 Temperature: 1.000000 Total energy: -897.571557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.571557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.171557 (E_RNA) where: Base-Base interactions energy: -527.687 where: short stacking energy: -227.774 Base-Backbone interact. energy: -0.566 local terms energy: -246.918614 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -859.402598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.402598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.002598 (E_RNA) where: Base-Base interactions energy: -495.461 where: short stacking energy: -191.837 Base-Backbone interact. energy: 0.336 local terms energy: -241.877344 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -805.368468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.368468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.968468 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -198.228 Base-Backbone interact. energy: 1.559 local terms energy: -238.776038 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -733.331902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.331902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.531902 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -166.664 Base-Backbone interact. energy: 1.417 local terms energy: -207.695199 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: -118.800 (S_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: 266 Temperature: 1.200000 Total energy: -777.675926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.675926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.675926 (E_RNA) where: Base-Base interactions energy: -446.145 where: short stacking energy: -207.100 Base-Backbone interact. energy: -0.128 local terms energy: -214.403028 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: -117.000 (S_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: 266 Temperature: 1.250000 Total energy: -674.285761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.285761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285761 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.387 local terms energy: -191.339204 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -677.015197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.015197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415197 (E_RNA) where: Base-Base interactions energy: -357.897 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.867 local terms energy: -197.651147 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -586.309207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.509207 (E_RNA) where: Base-Base interactions energy: -300.988 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.329 local terms energy: -184.192009 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -989.728352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.728352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.928352 (E_RNA) where: Base-Base interactions energy: -586.968 where: short stacking energy: -222.476 Base-Backbone interact. energy: -0.797 local terms energy: -283.163023 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -70.167 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -972.065688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.065688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.465688 (E_RNA) where: Base-Base interactions energy: -578.556 where: short stacking energy: -244.963 Base-Backbone interact. energy: -0.400 local terms energy: -272.510403 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -78.929 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -885.909005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.909005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.509005 (E_RNA) where: Base-Base interactions energy: -507.507 where: short stacking energy: -200.937 Base-Backbone interact. energy: -0.704 local terms energy: -255.298224 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -807.126859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.126859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.726859 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -192.490 Base-Backbone interact. energy: -1.086 local terms energy: -240.233591 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -831.824469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.824469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.424469 (E_RNA) where: Base-Base interactions energy: -456.675 where: short stacking energy: -190.308 Base-Backbone interact. energy: -0.248 local terms energy: -252.501054 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -791.129866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.129866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.329866 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -192.253 Base-Backbone interact. energy: -0.259 local terms energy: -228.470293 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -56.943 Dist. restrs. and SS energy: -118.800 (S_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: 267 Temperature: 1.200000 Total energy: -717.363526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.363526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763526 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -166.373 Base-Backbone interact. energy: 0.646 local terms energy: -207.902319 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -672.274608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.274608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274608 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -141.370 Base-Backbone interact. energy: -1.625 local terms energy: -167.120134 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: -117.000 (S_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: -676.525642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.525642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.925642 (E_RNA) where: Base-Base interactions energy: -375.726 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.803 local terms energy: -179.396453 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -641.088092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.088092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.488092 (E_RNA) where: Base-Base interactions energy: -344.142 where: short stacking energy: -144.495 Base-Backbone interact. energy: -0.562 local terms energy: -175.784595 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -992.265748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.265748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.865748 (E_RNA) where: Base-Base interactions energy: -597.775 where: short stacking energy: -245.615 Base-Backbone interact. energy: 4.970 local terms energy: -277.061095 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -80.381 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -991.980861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.980861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.580861 (E_RNA) where: Base-Base interactions energy: -618.079 where: short stacking energy: -241.246 Base-Backbone interact. energy: -0.721 local terms energy: -250.780858 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -67.872 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -865.141603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.141603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.541603 (E_RNA) where: Base-Base interactions energy: -492.102 where: short stacking energy: -209.884 Base-Backbone interact. energy: 0.867 local terms energy: -253.307107 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -821.796135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.796135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.396135 (E_RNA) where: Base-Base interactions energy: -450.163 where: short stacking energy: -190.816 Base-Backbone interact. energy: -0.183 local terms energy: -249.050174 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -843.371648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.371648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.771648 (E_RNA) where: Base-Base interactions energy: -483.974 where: short stacking energy: -202.521 Base-Backbone interact. energy: -0.062 local terms energy: -238.735170 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -65.284 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -793.485388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.485388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.885388 (E_RNA) where: Base-Base interactions energy: -459.051 where: short stacking energy: -184.485 Base-Backbone interact. energy: 0.415 local terms energy: -214.249331 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -747.090785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.090785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.290785 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -173.307 Base-Backbone interact. energy: -1.100 local terms energy: -216.775971 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -704.740780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.740780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340780 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -140.440 Base-Backbone interact. energy: -1.604 local terms energy: -203.446372 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -658.710463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.710463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.510463 (E_RNA) where: Base-Base interactions energy: -346.727 where: short stacking energy: -137.682 Base-Backbone interact. energy: -1.339 local terms energy: -195.444760 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -668.377028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.377028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977028 (E_RNA) where: Base-Base interactions energy: -365.371 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.883 local terms energy: -179.722930 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -975.341645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.341645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.941645 (E_RNA) where: Base-Base interactions energy: -577.922 where: short stacking energy: -253.623 Base-Backbone interact. energy: -0.773 local terms energy: -274.246273 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -81.408 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -969.698297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.698297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.298297 (E_RNA) where: Base-Base interactions energy: -593.290 where: short stacking energy: -219.323 Base-Backbone interact. energy: 0.273 local terms energy: -254.280601 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -863.298039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.298039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.898039 (E_RNA) where: Base-Base interactions energy: -503.053 where: short stacking energy: -192.733 Base-Backbone interact. energy: -1.733 local terms energy: -236.111742 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -844.282352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.282352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.882352 (E_RNA) where: Base-Base interactions energy: -467.769 where: short stacking energy: -195.577 Base-Backbone interact. energy: 0.684 local terms energy: -254.796604 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -65.541 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -825.606751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.606751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.006751 (E_RNA) where: Base-Base interactions energy: -468.470 where: short stacking energy: -192.896 Base-Backbone interact. energy: -0.806 local terms energy: -235.730549 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -788.191524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.191524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.591524 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -187.511 Base-Backbone interact. energy: -1.525 local terms energy: -226.436983 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -712.380632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.380632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980632 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -152.580 Base-Backbone interact. energy: 1.901 local terms energy: -210.046290 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -681.625587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.625587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025587 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -135.526 Base-Backbone interact. energy: 0.346 local terms energy: -200.998116 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -668.955601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.955601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955601 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -149.096 Base-Backbone interact. energy: -1.058 local terms energy: -190.717174 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -682.555661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.555661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.755661 (E_RNA) where: Base-Base interactions energy: -361.258 where: short stacking energy: -141.869 Base-Backbone interact. energy: 0.963 local terms energy: -203.460906 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -981.405447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.405447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.805447 (E_RNA) where: Base-Base interactions energy: -579.656 where: short stacking energy: -251.731 Base-Backbone interact. energy: -1.119 local terms energy: -280.030861 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -79.025 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -952.458146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.458146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.058146 (E_RNA) where: Base-Base interactions energy: -587.632 where: short stacking energy: -229.288 Base-Backbone interact. energy: -0.279 local terms energy: -242.147813 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -877.578030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.578030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.178030 (E_RNA) where: Base-Base interactions energy: -525.486 where: short stacking energy: -220.434 Base-Backbone interact. energy: 0.681 local terms energy: -230.373276 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -853.483922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.483922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.083922 (E_RNA) where: Base-Base interactions energy: -482.320 where: short stacking energy: -204.297 Base-Backbone interact. energy: -0.642 local terms energy: -248.122202 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -817.811947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.811947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.411947 (E_RNA) where: Base-Base interactions energy: -458.393 where: short stacking energy: -202.584 Base-Backbone interact. energy: -0.940 local terms energy: -236.079144 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -777.246163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.246163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.646163 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -178.435 Base-Backbone interact. energy: 4.073 local terms energy: -221.505667 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -757.197278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.197278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.597278 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -171.042 Base-Backbone interact. energy: 0.195 local terms energy: -209.636814 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: -120.600 (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: 270 Temperature: 1.250000 Total energy: -712.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941591 (E_RNA) where: Base-Base interactions energy: -382.762 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.194 local terms energy: -210.985286 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -720.599782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.599782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999782 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -172.384 Base-Backbone interact. energy: -1.719 local terms energy: -195.226669 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -658.005611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.005611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.205611 (E_RNA) where: Base-Base interactions energy: -351.801 where: short stacking energy: -144.177 Base-Backbone interact. energy: -0.932 local terms energy: -186.472822 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -976.466966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.466966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.066966 (E_RNA) where: Base-Base interactions energy: -578.102 where: short stacking energy: -240.205 Base-Backbone interact. energy: -2.650 local terms energy: -273.314279 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -53.692 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -78.403 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -952.733581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.733581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.333581 (E_RNA) where: Base-Base interactions energy: -566.543 where: short stacking energy: -223.777 Base-Backbone interact. energy: -0.891 local terms energy: -262.899055 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -58.291 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -881.738226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.738226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.338226 (E_RNA) where: Base-Base interactions energy: -503.525 where: short stacking energy: -212.443 Base-Backbone interact. energy: -0.120 local terms energy: -255.693453 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -862.708798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.708798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.308798 (E_RNA) where: Base-Base interactions energy: -503.855 where: short stacking energy: -217.090 Base-Backbone interact. energy: -0.435 local terms energy: -236.018782 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -804.795403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.795403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.395403 (E_RNA) where: Base-Base interactions energy: -458.090 where: short stacking energy: -178.108 Base-Backbone interact. energy: 0.667 local terms energy: -224.972075 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -809.904593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.904593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.504593 (E_RNA) where: Base-Base interactions energy: -462.402 where: short stacking energy: -176.813 Base-Backbone interact. energy: -0.560 local terms energy: -224.542183 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -777.604344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.604344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.804344 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -190.404 Base-Backbone interact. energy: -1.360 local terms energy: -218.267525 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -714.384603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.384603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584603 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -157.342 Base-Backbone interact. energy: 3.081 local terms energy: -194.405266 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -681.207248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.207248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.807248 (E_RNA) where: Base-Base interactions energy: -350.342 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.310 local terms energy: -208.155544 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -642.274721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.274721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.274721 (E_RNA) where: Base-Base interactions energy: -346.474 where: short stacking energy: -141.198 Base-Backbone interact. energy: 0.131 local terms energy: -178.932210 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -972.274703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.274703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.674703 (E_RNA) where: Base-Base interactions energy: -581.806 where: short stacking energy: -230.529 Base-Backbone interact. energy: -0.980 local terms energy: -268.888660 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -73.890 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -960.169497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.169497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.369497 (E_RNA) where: Base-Base interactions energy: -578.703 where: short stacking energy: -229.519 Base-Backbone interact. energy: -0.898 local terms energy: -261.768360 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -73.346 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -893.475723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.475723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.075723 (E_RNA) where: Base-Base interactions energy: -525.617 where: short stacking energy: -200.798 Base-Backbone interact. energy: 0.658 local terms energy: -246.116196 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -846.272554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.272554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.672554 (E_RNA) where: Base-Base interactions energy: -474.762 where: short stacking energy: -198.190 Base-Backbone interact. energy: -0.167 local terms energy: -250.743203 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -842.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.075019 (E_RNA) where: Base-Base interactions energy: -472.199 where: short stacking energy: -203.732 Base-Backbone interact. energy: 0.813 local terms energy: -248.689014 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -803.055582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.055582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.255582 (E_RNA) where: Base-Base interactions energy: -453.629 where: short stacking energy: -197.177 Base-Backbone interact. energy: 0.809 local terms energy: -231.435818 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: -118.800 (S_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: 272 Temperature: 1.200000 Total energy: -785.817941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.817941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.217941 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -179.547 Base-Backbone interact. energy: 0.518 local terms energy: -216.172977 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -673.221909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.221909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621909 (E_RNA) where: Base-Base interactions energy: -362.247 where: short stacking energy: -134.849 Base-Backbone interact. energy: 0.118 local terms energy: -190.492825 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -666.778236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.778236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.378236 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -141.261 Base-Backbone interact. energy: 2.737 local terms energy: -185.973778 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -695.285601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.285601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285601 (E_RNA) where: Base-Base interactions energy: -370.752 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.976 local terms energy: -206.557883 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -967.808238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.808238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.208238 (E_RNA) where: Base-Base interactions energy: -578.409 where: short stacking energy: -241.700 Base-Backbone interact. energy: 0.732 local terms energy: -269.531614 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -78.695 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -907.694872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.694872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.294872 (E_RNA) where: Base-Base interactions energy: -543.625 where: short stacking energy: -241.371 Base-Backbone interact. energy: -2.584 local terms energy: -239.084964 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -64.313 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -938.663373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.663373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.863373 (E_RNA) where: Base-Base interactions energy: -583.311 where: short stacking energy: -223.591 Base-Backbone interact. energy: -0.790 local terms energy: -235.762953 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -864.410024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.410024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.810024 (E_RNA) where: Base-Base interactions energy: -506.707 where: short stacking energy: -207.253 Base-Backbone interact. energy: -1.129 local terms energy: -235.974018 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -817.009580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.009580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.409580 (E_RNA) where: Base-Base interactions energy: -469.705 where: short stacking energy: -192.514 Base-Backbone interact. energy: -1.033 local terms energy: -225.671285 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -798.596587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.596587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.196587 (E_RNA) where: Base-Base interactions energy: -460.107 where: short stacking energy: -197.350 Base-Backbone interact. energy: -0.283 local terms energy: -215.806577 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -756.555830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.555830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.955830 (E_RNA) where: Base-Base interactions energy: -422.578 where: short stacking energy: -166.109 Base-Backbone interact. energy: 2.973 local terms energy: -216.351013 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -685.186201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.186201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.186201 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -156.449 Base-Backbone interact. energy: -1.250 local terms energy: -206.838797 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -674.642966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.642966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.842966 (E_RNA) where: Base-Base interactions energy: -367.513 where: short stacking energy: -152.737 Base-Backbone interact. energy: 2.928 local terms energy: -191.258111 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: -118.800 (S_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: 273 Temperature: 1.350000 Total energy: -672.220402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.220402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.820402 (E_RNA) where: Base-Base interactions energy: -347.262 where: short stacking energy: -128.843 Base-Backbone interact. energy: -1.679 local terms energy: -200.879448 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -983.862466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.862466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.462466 (E_RNA) where: Base-Base interactions energy: -597.178 where: short stacking energy: -240.202 Base-Backbone interact. energy: 3.222 local terms energy: -267.506434 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -72.378 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -938.655149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.655149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.055149 (E_RNA) where: Base-Base interactions energy: -560.519 where: short stacking energy: -224.734 Base-Backbone interact. energy: -1.928 local terms energy: -255.608071 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -914.787120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.787120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.987120 (E_RNA) where: Base-Base interactions energy: -547.738 where: short stacking energy: -210.914 Base-Backbone interact. energy: -2.375 local terms energy: -245.874121 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -897.897998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.897998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.097998 (E_RNA) where: Base-Base interactions energy: -540.122 where: short stacking energy: -201.031 Base-Backbone interact. energy: -0.729 local terms energy: -238.247320 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: -118.800 (S_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: -814.094591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.094591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.694591 (E_RNA) where: Base-Base interactions energy: -458.124 where: short stacking energy: -199.780 Base-Backbone interact. energy: 0.451 local terms energy: -234.021605 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -62.932 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -785.929079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.929079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.729079 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.943 local terms energy: -220.938860 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -745.605075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.605075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.005075 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.835 local terms energy: -209.653088 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -696.169466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.169466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.569466 (E_RNA) where: Base-Base interactions energy: -360.377 where: short stacking energy: -139.451 Base-Backbone interact. energy: 0.571 local terms energy: -215.763811 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -680.560494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.560494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160494 (E_RNA) where: Base-Base interactions energy: -374.322 where: short stacking energy: -152.827 Base-Backbone interact. energy: 0.420 local terms energy: -184.258459 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -678.893838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.893838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.693838 (E_RNA) where: Base-Base interactions energy: -371.094 where: short stacking energy: -148.603 Base-Backbone interact. energy: 1.237 local terms energy: -193.837178 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -974.161661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.161661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.761661 (E_RNA) where: Base-Base interactions energy: -584.939 where: short stacking energy: -223.308 Base-Backbone interact. energy: -1.612 local terms energy: -265.209808 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -945.698797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.698797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.098797 (E_RNA) where: Base-Base interactions energy: -567.811 where: short stacking energy: -243.514 Base-Backbone interact. energy: -1.387 local terms energy: -255.901347 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: -120.600 (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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -917.761810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.761810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.361810 (E_RNA) where: Base-Base interactions energy: -542.945 where: short stacking energy: -208.507 Base-Backbone interact. energy: -1.068 local terms energy: -251.348664 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -869.094512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.094512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.494512 (E_RNA) where: Base-Base interactions energy: -516.319 where: short stacking energy: -203.551 Base-Backbone interact. energy: -1.528 local terms energy: -230.647653 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -809.785960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.785960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.185960 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -198.971 Base-Backbone interact. energy: -0.662 local terms energy: -239.036200 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -774.628084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.628084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.228084 (E_RNA) where: Base-Base interactions energy: -445.105 where: short stacking energy: -180.559 Base-Backbone interact. energy: -0.678 local terms energy: -206.444747 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -781.519360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.519360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.519360 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.636 local terms energy: -232.618741 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: -117.000 (S_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: 275 Temperature: 1.250000 Total energy: -686.325294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.325294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.925294 (E_RNA) where: Base-Base interactions energy: -360.420 where: short stacking energy: -149.212 Base-Backbone interact. energy: 2.099 local terms energy: -205.604129 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -704.618499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.618499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018499 (E_RNA) where: Base-Base interactions energy: -380.616 where: short stacking energy: -160.686 Base-Backbone interact. energy: 1.326 local terms energy: -204.728538 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -673.397728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.397728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.797728 (E_RNA) where: Base-Base interactions energy: -375.248 where: short stacking energy: -149.578 Base-Backbone interact. energy: -1.108 local terms energy: -185.441897 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -966.954384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.954384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.354384 (E_RNA) where: Base-Base interactions energy: -582.914 where: short stacking energy: -226.715 Base-Backbone interact. energy: -1.971 local terms energy: -261.469585 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -933.275066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.275066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.675066 (E_RNA) where: Base-Base interactions energy: -538.681 where: short stacking energy: -224.571 Base-Backbone interact. energy: -1.519 local terms energy: -272.474937 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -935.075761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.075761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.675761 (E_RNA) where: Base-Base interactions energy: -561.069 where: short stacking energy: -230.038 Base-Backbone interact. energy: 0.947 local terms energy: -252.553642 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -897.284494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.284494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.684494 (E_RNA) where: Base-Base interactions energy: -528.030 where: short stacking energy: -199.219 Base-Backbone interact. energy: -0.555 local terms energy: -248.099511 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -782.437684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.437684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.037684 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -181.285 Base-Backbone interact. energy: -0.251 local terms energy: -224.837952 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -812.517369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.517369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.717369 (E_RNA) where: Base-Base interactions energy: -488.997 where: short stacking energy: -188.568 Base-Backbone interact. energy: -0.664 local terms energy: -204.056803 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: -118.800 (S_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: 276 Temperature: 1.200000 Total energy: -762.666482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.666482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.066482 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -175.085 Base-Backbone interact. energy: -0.712 local terms energy: -207.894767 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -695.005600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.005600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005600 (E_RNA) where: Base-Base interactions energy: -386.977 where: short stacking energy: -163.003 Base-Backbone interact. energy: 1.279 local terms energy: -192.307547 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: -117.000 (S_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: 276 Temperature: 1.300000 Total energy: -704.118190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.118190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.318190 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -166.203 Base-Backbone interact. energy: 0.832 local terms energy: -208.009476 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -659.660297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.660297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060297 (E_RNA) where: Base-Base interactions energy: -356.549 where: short stacking energy: -147.555 Base-Backbone interact. energy: 2.305 local terms energy: -193.816144 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -980.804052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.804052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.004052 (E_RNA) where: Base-Base interactions energy: -590.668 where: short stacking energy: -241.625 Base-Backbone interact. energy: -0.146 local terms energy: -271.189931 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -74.432 Dist. restrs. and SS energy: -118.800 (S_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: 277 Temperature: 0.950000 Total energy: -967.815991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.815991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.215991 (E_RNA) where: Base-Base interactions energy: -581.452 where: short stacking energy: -205.188 Base-Backbone interact. energy: -1.188 local terms energy: -264.576047 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -65.126 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -68.196 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -907.126952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.126952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.326952 (E_RNA) where: Base-Base interactions energy: -531.605 where: short stacking energy: -221.709 Base-Backbone interact. energy: -0.080 local terms energy: -256.642750 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: -118.800 (S_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: 277 Temperature: 1.050000 Total energy: -933.002847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.002847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.402847 (E_RNA) where: Base-Base interactions energy: -559.631 where: short stacking energy: -219.958 Base-Backbone interact. energy: -0.269 local terms energy: -252.501965 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -796.329655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.329655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.729655 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -182.466 Base-Backbone interact. energy: -0.999 local terms energy: -231.826846 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -805.194395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.194395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.794395 (E_RNA) where: Base-Base interactions energy: -460.537 where: short stacking energy: -192.081 Base-Backbone interact. energy: 0.374 local terms energy: -222.631862 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -778.952882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.552882 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -181.474 Base-Backbone interact. energy: 0.385 local terms energy: -226.585466 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -697.198212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.198212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798212 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.723 local terms energy: -205.310606 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -684.788115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.788115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.388115 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -155.624 Base-Backbone interact. energy: 0.717 local terms energy: -180.485670 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -656.436168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.436168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.636168 (E_RNA) where: Base-Base interactions energy: -362.517 where: short stacking energy: -144.369 Base-Backbone interact. energy: 2.968 local terms energy: -178.087398 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: -118.800 (S_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: 278 Temperature: 0.900000 Total energy: -985.976861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.976861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.576861 (E_RNA) where: Base-Base interactions energy: -597.971 where: short stacking energy: -230.617 Base-Backbone interact. energy: -2.136 local terms energy: -263.470029 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -968.637707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.637707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.237707 (E_RNA) where: Base-Base interactions energy: -575.070 where: short stacking energy: -216.609 Base-Backbone interact. energy: -0.455 local terms energy: -270.713072 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -67.234 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -939.101035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.101035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.501035 (E_RNA) where: Base-Base interactions energy: -562.731 where: short stacking energy: -225.153 Base-Backbone interact. energy: -0.428 local terms energy: -255.341712 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: -120.600 (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: 278 Temperature: 1.050000 Total energy: -875.738046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.738046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.138046 (E_RNA) where: Base-Base interactions energy: -516.592 where: short stacking energy: -211.783 Base-Backbone interact. energy: 0.914 local terms energy: -239.459845 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -58.406 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -803.647980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.647980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.247980 (E_RNA) where: Base-Base interactions energy: -448.333 where: short stacking energy: -208.975 Base-Backbone interact. energy: -0.885 local terms energy: -232.029701 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -794.111563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.111563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.511563 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -197.907 Base-Backbone interact. energy: -0.520 local terms energy: -233.896942 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -791.685349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.685349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.885349 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -184.839 Base-Backbone interact. energy: -1.944 local terms energy: -228.846570 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: -118.800 (S_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: 278 Temperature: 1.250000 Total energy: -685.129729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.129729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.729729 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.288 local terms energy: -187.163105 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -683.038955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.038955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238955 (E_RNA) where: Base-Base interactions energy: -356.969 where: short stacking energy: -150.219 Base-Backbone interact. energy: -1.145 local terms energy: -206.125066 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -660.880418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.880418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080418 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -142.014 Base-Backbone interact. energy: -1.363 local terms energy: -182.509686 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: -118.800 (S_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: 279 Temperature: 0.900000 Total energy: -979.358476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.358476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.958476 (E_RNA) where: Base-Base interactions energy: -580.125 where: short stacking energy: -232.017 Base-Backbone interact. energy: 1.048 local terms energy: -277.881173 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -932.113243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.113243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.713243 (E_RNA) where: Base-Base interactions energy: -546.762 where: short stacking energy: -222.386 Base-Backbone interact. energy: -0.592 local terms energy: -262.359379 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -961.687662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.687662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.087662 (E_RNA) where: Base-Base interactions energy: -584.346 where: short stacking energy: -225.947 Base-Backbone interact. energy: -0.439 local terms energy: -256.303010 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: -120.600 (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: 279 Temperature: 1.050000 Total energy: -873.378951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.378951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.778951 (E_RNA) where: Base-Base interactions energy: -495.623 where: short stacking energy: -201.135 Base-Backbone interact. energy: -0.728 local terms energy: -256.428670 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -65.882 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -852.080924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.080924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.480924 (E_RNA) where: Base-Base interactions energy: -491.800 where: short stacking energy: -193.225 Base-Backbone interact. energy: -1.338 local terms energy: -238.342813 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -782.745605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.745605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.345605 (E_RNA) where: Base-Base interactions energy: -448.873 where: short stacking energy: -190.629 Base-Backbone interact. energy: 3.583 local terms energy: -215.055695 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -760.267272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.267272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.067272 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.619 local terms energy: -219.339478 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -688.791678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.791678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391678 (E_RNA) where: Base-Base interactions energy: -375.346 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.853 local terms energy: -190.192255 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -659.298049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.298049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.698049 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -150.245 Base-Backbone interact. energy: 0.376 local terms energy: -170.241184 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -648.233082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.233082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.833082 (E_RNA) where: Base-Base interactions energy: -337.759 where: short stacking energy: -126.207 Base-Backbone interact. energy: 0.461 local terms energy: -197.534788 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -973.352910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.352910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.952910 (E_RNA) where: Base-Base interactions energy: -582.465 where: short stacking energy: -229.916 Base-Backbone interact. energy: 1.022 local terms energy: -269.510503 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -924.592759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.592759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.992759 (E_RNA) where: Base-Base interactions energy: -542.686 where: short stacking energy: -222.621 Base-Backbone interact. energy: 1.169 local terms energy: -262.476167 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -955.549985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.549985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.149985 (E_RNA) where: Base-Base interactions energy: -578.018 where: short stacking energy: -223.082 Base-Backbone interact. energy: -2.644 local terms energy: -252.487654 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -904.717501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.717501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.917501 (E_RNA) where: Base-Base interactions energy: -532.377 where: short stacking energy: -212.123 Base-Backbone interact. energy: -0.154 local terms energy: -253.386194 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: -118.800 (S_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: -826.195508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.195508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.795508 (E_RNA) where: Base-Base interactions energy: -456.515 where: short stacking energy: -194.352 Base-Backbone interact. energy: 3.129 local terms energy: -250.409442 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -804.386614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.386614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.386614 (E_RNA) where: Base-Base interactions energy: -460.056 where: short stacking energy: -199.188 Base-Backbone interact. energy: -0.055 local terms energy: -227.275629 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: -117.000 (S_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: 280 Temperature: 1.200000 Total energy: -766.242441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.242441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.642441 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -178.105 Base-Backbone interact. energy: 0.692 local terms energy: -212.362561 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -677.257503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.257503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.657503 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -142.581 Base-Backbone interact. energy: -1.409 local terms energy: -187.498204 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -655.150544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.150544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.750544 (E_RNA) where: Base-Base interactions energy: -348.834 where: short stacking energy: -130.850 Base-Backbone interact. energy: -1.254 local terms energy: -182.663098 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -632.429668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.429668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.829668 (E_RNA) where: Base-Base interactions energy: -325.058 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.876 local terms energy: -185.895480 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: -120.600 (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: 281 Temperature: 0.900000 Total energy: -972.207870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.207870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.407870 (E_RNA) where: Base-Base interactions energy: -583.294 where: short stacking energy: -238.063 Base-Backbone interact. energy: -0.859 local terms energy: -269.255028 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -67.536 Dist. restrs. and SS energy: -118.800 (S_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: 281 Temperature: 0.950000 Total energy: -943.911192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.911192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.511192 (E_RNA) where: Base-Base interactions energy: -569.183 where: short stacking energy: -215.317 Base-Backbone interact. energy: -0.529 local terms energy: -251.798982 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -922.437982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.437982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.837982 (E_RNA) where: Base-Base interactions energy: -543.039 where: short stacking energy: -238.384 Base-Backbone interact. energy: 1.345 local terms energy: -260.144815 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -79.861 Dist. restrs. and SS energy: -120.600 (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: 281 Temperature: 1.050000 Total energy: -888.672427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.672427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.072427 (E_RNA) where: Base-Base interactions energy: -525.160 where: short stacking energy: -197.199 Base-Backbone interact. energy: 0.541 local terms energy: -243.453083 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -65.483 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -807.983335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.983335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.383335 (E_RNA) where: Base-Base interactions energy: -468.688 where: short stacking energy: -189.735 Base-Backbone interact. energy: 0.348 local terms energy: -219.042704 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -800.910314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.910314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.310314 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -182.723 Base-Backbone interact. energy: -1.369 local terms energy: -232.453720 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -806.337369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.337369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.737369 (E_RNA) where: Base-Base interactions energy: -475.235 where: short stacking energy: -203.670 Base-Backbone interact. energy: 0.743 local terms energy: -211.244814 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: -120.600 (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: 281 Temperature: 1.250000 Total energy: -689.073460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.073460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473460 (E_RNA) where: Base-Base interactions energy: -366.537 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.543 local terms energy: -201.393444 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -655.721332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.721332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121332 (E_RNA) where: Base-Base interactions energy: -349.532 where: short stacking energy: -149.733 Base-Backbone interact. energy: -1.247 local terms energy: -193.341964 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -674.566759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.566759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166759 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -164.079 Base-Backbone interact. energy: 0.651 local terms energy: -180.064611 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -984.611058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.611058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.211058 (E_RNA) where: Base-Base interactions energy: -590.427 where: short stacking energy: -240.346 Base-Backbone interact. energy: -0.042 local terms energy: -271.742141 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -956.334339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.334339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.334339 (E_RNA) where: Base-Base interactions energy: -575.416 where: short stacking energy: -223.183 Base-Backbone interact. energy: -0.457 local terms energy: -263.460684 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -65.997 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -900.666535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.666535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.266535 (E_RNA) where: Base-Base interactions energy: -527.342 where: short stacking energy: -207.842 Base-Backbone interact. energy: -0.860 local terms energy: -250.064407 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -877.588783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.588783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.588783 (E_RNA) where: Base-Base interactions energy: -520.273 where: short stacking energy: -193.359 Base-Backbone interact. energy: 0.076 local terms energy: -240.391354 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: -117.000 (S_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: 282 Temperature: 1.100000 Total energy: -797.146416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.146416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.346416 (E_RNA) where: Base-Base interactions energy: -446.471 where: short stacking energy: -196.754 Base-Backbone interact. energy: 0.559 local terms energy: -232.434392 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -60.455 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -784.323336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.323336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.723336 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -171.881 Base-Backbone interact. energy: 0.422 local terms energy: -226.974492 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -767.356987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.356987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.556987 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -174.424 Base-Backbone interact. energy: 0.522 local terms energy: -214.895450 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: -118.800 (S_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: 282 Temperature: 1.250000 Total energy: -692.176466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.176466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176466 (E_RNA) where: Base-Base interactions energy: -374.594 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.658 local terms energy: -199.925073 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -672.521377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.521377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721377 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.176 local terms energy: -186.447435 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: -118.800 (S_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: 282 Temperature: 1.350000 Total energy: -644.657738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.657738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.457738 (E_RNA) where: Base-Base interactions energy: -333.666 where: short stacking energy: -145.239 Base-Backbone interact. energy: 3.463 local terms energy: -199.255239 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -974.483580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.483580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.883580 (E_RNA) where: Base-Base interactions energy: -583.556 where: short stacking energy: -230.210 Base-Backbone interact. energy: -1.137 local terms energy: -269.190382 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -71.330 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -931.167967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.167967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.367967 (E_RNA) where: Base-Base interactions energy: -557.669 where: short stacking energy: -227.959 Base-Backbone interact. energy: -0.802 local terms energy: -253.896656 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -68.292 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -923.719623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.719623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.319623 (E_RNA) where: Base-Base interactions energy: -535.241 where: short stacking energy: -222.435 Base-Backbone interact. energy: -0.950 local terms energy: -265.128537 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -801.079774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.079774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.479774 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -170.214 Base-Backbone interact. energy: -1.422 local terms energy: -250.194301 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -815.384777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.384777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.384777 (E_RNA) where: Base-Base interactions energy: -458.554 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.895 local terms energy: -238.935653 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: -117.000 (S_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: 283 Temperature: 1.150000 Total energy: -817.192650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.192650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.392650 (E_RNA) where: Base-Base interactions energy: -473.374 where: short stacking energy: -200.140 Base-Backbone interact. energy: -0.721 local terms energy: -224.297458 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -758.695401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.695401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.895401 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -166.147 Base-Backbone interact. energy: 1.468 local terms energy: -204.351618 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: -118.800 (S_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: 283 Temperature: 1.250000 Total energy: -708.807835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.807835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807835 (E_RNA) where: Base-Base interactions energy: -386.250 where: short stacking energy: -161.738 Base-Backbone interact. energy: 0.132 local terms energy: -205.690113 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -660.595236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.595236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.795236 (E_RNA) where: Base-Base interactions energy: -356.540 where: short stacking energy: -139.052 Base-Backbone interact. energy: 0.765 local terms energy: -186.020003 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: -118.800 (S_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: 283 Temperature: 1.350000 Total energy: -652.512572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.512572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.512572 (E_RNA) where: Base-Base interactions energy: -347.143 where: short stacking energy: -140.055 Base-Backbone interact. energy: -1.211 local terms energy: -187.158852 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: -117.000 (S_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: 284 Temperature: 0.900000 Total energy: -975.746688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.746688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.146688 (E_RNA) where: Base-Base interactions energy: -589.515 where: short stacking energy: -231.003 Base-Backbone interact. energy: 0.890 local terms energy: -266.521434 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -953.438732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.438732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.038732 (E_RNA) where: Base-Base interactions energy: -564.027 where: short stacking energy: -218.671 Base-Backbone interact. energy: -0.434 local terms energy: -266.577659 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -907.778246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.778246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.178246 (E_RNA) where: Base-Base interactions energy: -536.985 where: short stacking energy: -222.443 Base-Backbone interact. energy: -0.418 local terms energy: -249.775525 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: -120.600 (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: 284 Temperature: 1.050000 Total energy: -840.044739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.044739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.644739 (E_RNA) where: Base-Base interactions energy: -483.744 where: short stacking energy: -204.592 Base-Backbone interact. energy: 0.499 local terms energy: -234.399991 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -829.015689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.015689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.615689 (E_RNA) where: Base-Base interactions energy: -472.488 where: short stacking energy: -201.130 Base-Backbone interact. energy: -0.660 local terms energy: -233.468301 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -794.195528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.195528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.195528 (E_RNA) where: Base-Base interactions energy: -454.178 where: short stacking energy: -197.485 Base-Backbone interact. energy: -2.414 local terms energy: -220.602759 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -735.364902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.364902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.764902 (E_RNA) where: Base-Base interactions energy: -403.756 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.829 local terms energy: -210.179958 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -743.415096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.415096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.615096 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -155.234 Base-Backbone interact. energy: -1.647 local terms energy: -219.411131 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -658.511333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.511333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.511333 (E_RNA) where: Base-Base interactions energy: -360.792 where: short stacking energy: -153.307 Base-Backbone interact. energy: 0.804 local terms energy: -181.523478 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: -117.000 (S_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: 284 Temperature: 1.350000 Total energy: -669.414585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.414585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.014585 (E_RNA) where: Base-Base interactions energy: -343.047 where: short stacking energy: -138.337 Base-Backbone interact. energy: 2.205 local terms energy: -206.173287 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -968.981814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.981814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.581814 (E_RNA) where: Base-Base interactions energy: -583.673 where: short stacking energy: -220.086 Base-Backbone interact. energy: -0.575 local terms energy: -262.333907 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -71.629 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -928.830135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.830135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.430135 (E_RNA) where: Base-Base interactions energy: -539.120 where: short stacking energy: -220.653 Base-Backbone interact. energy: -0.203 local terms energy: -267.106929 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -915.083595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.083595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.483595 (E_RNA) where: Base-Base interactions energy: -539.658 where: short stacking energy: -222.466 Base-Backbone interact. energy: -0.284 local terms energy: -254.541385 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -66.489 Dist. restrs. and SS energy: -120.600 (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: 285 Temperature: 1.050000 Total energy: -819.443079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.443079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.043079 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.925 local terms energy: -248.186805 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -828.915968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.915968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.515968 (E_RNA) where: Base-Base interactions energy: -473.399 where: short stacking energy: -200.606 Base-Backbone interact. energy: 3.138 local terms energy: -236.255209 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -68.512 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -771.292327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.292327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.692327 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -191.850 Base-Backbone interact. energy: 0.397 local terms energy: -230.722270 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -722.663341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.663341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863341 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.328 local terms energy: -218.045379 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -677.479753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.479753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879753 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.923 local terms energy: -193.973254 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -720.049426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.049426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.249426 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -136.050 Base-Backbone interact. energy: -0.993 local terms energy: -196.548924 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: -118.800 (S_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: 285 Temperature: 1.350000 Total energy: -647.131803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.131803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.131803 (E_RNA) where: Base-Base interactions energy: -352.693 where: short stacking energy: -130.076 Base-Backbone interact. energy: -1.563 local terms energy: -175.876512 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: -117.000 (S_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: 286 Temperature: 0.900000 Total energy: -977.214408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.214408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.814408 (E_RNA) where: Base-Base interactions energy: -599.101 where: short stacking energy: -227.123 Base-Backbone interact. energy: -0.833 local terms energy: -254.880460 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -69.309 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -932.949547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.949547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.549547 (E_RNA) where: Base-Base interactions energy: -560.516 where: short stacking energy: -222.190 Base-Backbone interact. energy: -0.421 local terms energy: -249.612353 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -63.491 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -911.772546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.772546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.172546 (E_RNA) where: Base-Base interactions energy: -536.349 where: short stacking energy: -214.192 Base-Backbone interact. energy: -0.401 local terms energy: -254.422389 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: -120.600 (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: 286 Temperature: 1.050000 Total energy: -849.430358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.430358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.630358 (E_RNA) where: Base-Base interactions energy: -486.294 where: short stacking energy: -221.154 Base-Backbone interact. energy: -0.528 local terms energy: -243.807946 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -71.007 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -827.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.021071 (E_RNA) where: Base-Base interactions energy: -473.415 where: short stacking energy: -194.013 Base-Backbone interact. energy: 0.830 local terms energy: -236.436484 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -65.172 Dist. restrs. and SS energy: -118.800 (S_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: 286 Temperature: 1.150000 Total energy: -786.333608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.333608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.133608 (E_RNA) where: Base-Base interactions energy: -447.954 where: short stacking energy: -193.953 Base-Backbone interact. energy: -1.026 local terms energy: -222.153000 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -701.066642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.066642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.266642 (E_RNA) where: Base-Base interactions energy: -385.033 where: short stacking energy: -156.020 Base-Backbone interact. energy: 2.396 local terms energy: -199.629376 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -676.996411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.996411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196411 (E_RNA) where: Base-Base interactions energy: -377.436 where: short stacking energy: -151.738 Base-Backbone interact. energy: 0.576 local terms energy: -181.337139 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: -118.800 (S_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: 286 Temperature: 1.300000 Total energy: -678.145218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.145218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145218 (E_RNA) where: Base-Base interactions energy: -370.592 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.178 local terms energy: -190.375633 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: -117.000 (S_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: 286 Temperature: 1.350000 Total energy: -669.479453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.479453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.279453 (E_RNA) where: Base-Base interactions energy: -380.328 where: short stacking energy: -145.031 Base-Backbone interact. energy: 0.333 local terms energy: -174.284917 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -968.767273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.767273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.167273 (E_RNA) where: Base-Base interactions energy: -574.607 where: short stacking energy: -215.362 Base-Backbone interact. energy: -1.035 local terms energy: -272.524831 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -67.569 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -935.618172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.618172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.218172 (E_RNA) where: Base-Base interactions energy: -559.138 where: short stacking energy: -220.087 Base-Backbone interact. energy: -0.869 local terms energy: -253.210355 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -66.303 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -908.132501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.132501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.532501 (E_RNA) where: Base-Base interactions energy: -540.897 where: short stacking energy: -219.043 Base-Backbone interact. energy: -0.435 local terms energy: -246.200594 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: -120.600 (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: 287 Temperature: 1.050000 Total energy: -827.129571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.129571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.129571 (E_RNA) where: Base-Base interactions energy: -475.255 where: short stacking energy: -205.962 Base-Backbone interact. energy: 1.361 local terms energy: -236.236103 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -824.869918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.869918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.869918 (E_RNA) where: Base-Base interactions energy: -465.482 where: short stacking energy: -203.043 Base-Backbone interact. energy: -0.363 local terms energy: -242.025523 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -67.213 Dist. restrs. and SS energy: -117.000 (S_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: 287 Temperature: 1.150000 Total energy: -821.398167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.398167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.598167 (E_RNA) where: Base-Base interactions energy: -461.868 where: short stacking energy: -183.213 Base-Backbone interact. energy: -0.163 local terms energy: -240.566904 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -741.431539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.431539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.631539 (E_RNA) where: Base-Base interactions energy: -393.935 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.562 local terms energy: -228.135010 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: -118.800 (S_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: 287 Temperature: 1.250000 Total energy: -680.950418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.950418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350418 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -145.987 Base-Backbone interact. energy: -1.016 local terms energy: -189.300832 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -728.810870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.810870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.810870 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.572 local terms energy: -199.843656 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: -108.000 (S_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: 287 Temperature: 1.350000 Total energy: -683.286826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.286826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686826 (E_RNA) where: Base-Base interactions energy: -365.084 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.995 local terms energy: -196.608027 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: -120.600 (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: 288 Temperature: 0.900000 Total energy: -955.102324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.102324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.702324 (E_RNA) where: Base-Base interactions energy: -568.123 where: short stacking energy: -219.608 Base-Backbone interact. energy: 1.273 local terms energy: -265.852809 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -937.717849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.717849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.117849 (E_RNA) where: Base-Base interactions energy: -552.613 where: short stacking energy: -222.008 Base-Backbone interact. energy: 0.321 local terms energy: -264.825716 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -72.527 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -918.355085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.355085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.955085 (E_RNA) where: Base-Base interactions energy: -546.094 where: short stacking energy: -212.170 Base-Backbone interact. energy: -0.382 local terms energy: -249.478239 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -61.232 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -843.787466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.787466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.987466 (E_RNA) where: Base-Base interactions energy: -487.481 where: short stacking energy: -192.325 Base-Backbone interact. energy: -0.947 local terms energy: -236.559997 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -819.466498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.466498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.466498 (E_RNA) where: Base-Base interactions energy: -472.688 where: short stacking energy: -195.256 Base-Backbone interact. energy: 1.845 local terms energy: -231.623132 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -781.958976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.958976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.558976 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -171.391 Base-Backbone interact. energy: -1.961 local terms energy: -239.574861 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -708.302985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.302985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502985 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -154.685 Base-Backbone interact. energy: -1.364 local terms energy: -208.186242 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: -118.800 (S_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: 288 Temperature: 1.250000 Total energy: -696.056545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.056545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.056545 (E_RNA) where: Base-Base interactions energy: -378.970 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.936 local terms energy: -199.150924 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: -117.000 (S_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: 288 Temperature: 1.300000 Total energy: -697.830344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.830344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230344 (E_RNA) where: Base-Base interactions energy: -377.735 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.754 local terms energy: -198.741113 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -702.628889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.628889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828889 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -142.285 Base-Backbone interact. energy: 0.756 local terms energy: -192.637006 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: -118.800 (S_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: 289 Temperature: 0.900000 Total energy: -972.469124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.469124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.869124 (E_RNA) where: Base-Base interactions energy: -588.876 where: short stacking energy: -236.425 Base-Backbone interact. energy: -0.291 local terms energy: -262.702880 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -945.151513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.151513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.751513 (E_RNA) where: Base-Base interactions energy: -562.816 where: short stacking energy: -237.299 Base-Backbone interact. energy: -1.260 local terms energy: -258.675703 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -71.600 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -922.236003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.236003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.636003 (E_RNA) where: Base-Base interactions energy: -558.065 where: short stacking energy: -210.531 Base-Backbone interact. energy: -0.220 local terms energy: -243.350996 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: -120.600 (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: 289 Temperature: 1.050000 Total energy: -855.698344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.698344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.298344 (E_RNA) where: Base-Base interactions energy: -475.725 where: short stacking energy: -204.849 Base-Backbone interact. energy: 0.197 local terms energy: -257.770974 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -825.664991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.664991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.264991 (E_RNA) where: Base-Base interactions energy: -457.559 where: short stacking energy: -181.942 Base-Backbone interact. energy: -0.430 local terms energy: -245.275554 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -780.135080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.135080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.335080 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -183.105 Base-Backbone interact. energy: -1.246 local terms energy: -230.488025 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -697.565157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.565157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965157 (E_RNA) where: Base-Base interactions energy: -362.349 where: short stacking energy: -164.016 Base-Backbone interact. energy: 2.398 local terms energy: -217.014103 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: -120.600 (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: 289 Temperature: 1.250000 Total energy: -712.285694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.285694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685694 (E_RNA) where: Base-Base interactions energy: -367.840 where: short stacking energy: -156.231 Base-Backbone interact. energy: 0.125 local terms energy: -223.971114 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -710.775708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.775708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.775708 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -146.081 Base-Backbone interact. energy: 1.072 local terms energy: -193.578005 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -698.499393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.499393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.899393 (E_RNA) where: Base-Base interactions energy: -384.038 where: short stacking energy: -154.235 Base-Backbone interact. energy: 3.065 local terms energy: -196.926644 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -955.795789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.795789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.395789 (E_RNA) where: Base-Base interactions energy: -552.508 where: short stacking energy: -221.473 Base-Backbone interact. energy: -0.805 local terms energy: -280.083617 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -950.868956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.868956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.068956 (E_RNA) where: Base-Base interactions energy: -563.362 where: short stacking energy: -229.434 Base-Backbone interact. energy: -0.448 local terms energy: -268.259313 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -878.226260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.226260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.626260 (E_RNA) where: Base-Base interactions energy: -497.167 where: short stacking energy: -223.133 Base-Backbone interact. energy: -0.423 local terms energy: -260.036535 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -912.772740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.772740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.372740 (E_RNA) where: Base-Base interactions energy: -541.738 where: short stacking energy: -213.688 Base-Backbone interact. energy: -1.537 local terms energy: -247.098150 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -65.451 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -826.406404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.406404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.606404 (E_RNA) where: Base-Base interactions energy: -467.173 where: short stacking energy: -201.327 Base-Backbone interact. energy: 1.783 local terms energy: -242.216814 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -781.700077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.700077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.300077 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -191.396 Base-Backbone interact. energy: -1.766 local terms energy: -227.337567 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -681.401565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.401565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.401565 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -143.227 Base-Backbone interact. energy: 0.128 local terms energy: -195.215297 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -681.326564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.326564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926564 (E_RNA) where: Base-Base interactions energy: -369.643 where: short stacking energy: -149.586 Base-Backbone interact. energy: -1.598 local terms energy: -187.685223 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -739.060925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.060925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.260925 (E_RNA) where: Base-Base interactions energy: -393.348 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.722 local terms energy: -226.190816 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -668.528531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.528531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728531 (E_RNA) where: Base-Base interactions energy: -370.253 where: short stacking energy: -136.515 Base-Backbone interact. energy: 7.280 local terms energy: -186.755815 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: -118.800 (S_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: 291 Temperature: 0.900000 Total energy: -965.372641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.372641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.972641 (E_RNA) where: Base-Base interactions energy: -578.737 where: short stacking energy: -246.904 Base-Backbone interact. energy: -0.674 local terms energy: -263.561677 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -74.359 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -943.922418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.922418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.522418 (E_RNA) where: Base-Base interactions energy: -552.011 where: short stacking energy: -227.112 Base-Backbone interact. energy: -0.348 local terms energy: -269.162952 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -860.306605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.306605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.906605 (E_RNA) where: Base-Base interactions energy: -480.881 where: short stacking energy: -223.580 Base-Backbone interact. energy: -0.347 local terms energy: -256.678806 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -63.516 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -883.891897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.891897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.491897 (E_RNA) where: Base-Base interactions energy: -540.404 where: short stacking energy: -215.253 Base-Backbone interact. energy: -0.514 local terms energy: -229.573717 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -837.940515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.940515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.540515 (E_RNA) where: Base-Base interactions energy: -468.789 where: short stacking energy: -193.966 Base-Backbone interact. energy: 2.297 local terms energy: -249.048019 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -803.859987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.859987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.459987 (E_RNA) where: Base-Base interactions energy: -454.210 where: short stacking energy: -184.673 Base-Backbone interact. energy: -0.414 local terms energy: -226.835945 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -690.267962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.267962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467962 (E_RNA) where: Base-Base interactions energy: -371.421 where: short stacking energy: -165.216 Base-Backbone interact. energy: 2.642 local terms energy: -202.688532 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: -118.800 (S_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: 291 Temperature: 1.250000 Total energy: -793.025002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.025002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.425002 (E_RNA) where: Base-Base interactions energy: -448.372 where: short stacking energy: -176.055 Base-Backbone interact. energy: -1.040 local terms energy: -223.012977 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -682.664833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.664833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664833 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.065 local terms energy: -202.131103 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -653.646360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.646360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.246360 (E_RNA) where: Base-Base interactions energy: -357.066 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.016 local terms energy: -183.163915 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -975.415919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.415919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.015919 (E_RNA) where: Base-Base interactions energy: -591.150 where: short stacking energy: -241.075 Base-Backbone interact. energy: -1.045 local terms energy: -260.821401 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -943.090760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.090760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.690760 (E_RNA) where: Base-Base interactions energy: -574.297 where: short stacking energy: -226.073 Base-Backbone interact. energy: -0.797 local terms energy: -245.596642 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -916.546526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.546526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.946526 (E_RNA) where: Base-Base interactions energy: -548.860 where: short stacking energy: -223.204 Base-Backbone interact. energy: -0.637 local terms energy: -246.450074 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -58.377 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -70.197 Dist. restrs. and SS energy: -120.600 (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: 292 Temperature: 1.050000 Total energy: -852.948724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.948724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.548724 (E_RNA) where: Base-Base interactions energy: -475.395 where: short stacking energy: -203.376 Base-Backbone interact. energy: 0.021 local terms energy: -255.174707 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -65.184 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -785.402440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.402440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.602440 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.732 local terms energy: -235.401266 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: -118.800 (S_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: 292 Temperature: 1.150000 Total energy: -803.182332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.182332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.382332 (E_RNA) where: Base-Base interactions energy: -454.052 where: short stacking energy: -191.783 Base-Backbone interact. energy: -0.342 local terms energy: -229.988255 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: -118.800 (S_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: 292 Temperature: 1.200000 Total energy: -758.822337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.822337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.022337 (E_RNA) where: Base-Base interactions energy: -436.019 where: short stacking energy: -186.384 Base-Backbone interact. energy: 1.332 local terms energy: -205.335507 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: -118.800 (S_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: 292 Temperature: 1.250000 Total energy: -666.000264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.000264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.400264 (E_RNA) where: Base-Base interactions energy: -348.166 where: short stacking energy: -135.830 Base-Backbone interact. energy: 2.110 local terms energy: -199.343590 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -677.276742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.276742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476742 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -136.087 Base-Backbone interact. energy: -0.686 local terms energy: -198.884227 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -647.371976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.371976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571976 (E_RNA) where: Base-Base interactions energy: -351.216 where: short stacking energy: -148.346 Base-Backbone interact. energy: 0.424 local terms energy: -177.779964 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: -118.800 (S_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: 293 Temperature: 0.900000 Total energy: -960.723718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.723718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.123718 (E_RNA) where: Base-Base interactions energy: -562.132 where: short stacking energy: -230.727 Base-Backbone interact. energy: 0.406 local terms energy: -278.397645 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -70.589 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -931.434477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.434477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.634477 (E_RNA) where: Base-Base interactions energy: -543.942 where: short stacking energy: -218.954 Base-Backbone interact. energy: -0.401 local terms energy: -268.291812 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -66.070 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -918.694614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.694614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.894614 (E_RNA) where: Base-Base interactions energy: -544.466 where: short stacking energy: -222.971 Base-Backbone interact. energy: -0.118 local terms energy: -255.310939 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -72.705 Dist. restrs. and SS energy: -118.800 (S_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: 293 Temperature: 1.050000 Total energy: -848.426060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.426060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.026060 (E_RNA) where: Base-Base interactions energy: -477.111 where: short stacking energy: -210.740 Base-Backbone interact. energy: 0.375 local terms energy: -249.290020 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -795.152728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.152728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.552728 (E_RNA) where: Base-Base interactions energy: -451.660 where: short stacking energy: -187.970 Base-Backbone interact. energy: -0.226 local terms energy: -222.666545 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -809.736413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.736413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.336413 (E_RNA) where: Base-Base interactions energy: -467.580 where: short stacking energy: -195.956 Base-Backbone interact. energy: -1.342 local terms energy: -218.414726 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -64.217 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -763.960911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.960911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.960911 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -177.559 Base-Backbone interact. energy: -1.367 local terms energy: -216.107355 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: -117.000 (S_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: 293 Temperature: 1.250000 Total energy: -700.392361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.392361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.792361 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.942 local terms energy: -209.621485 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -685.548064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.548064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748064 (E_RNA) where: Base-Base interactions energy: -362.643 where: short stacking energy: -151.967 Base-Backbone interact. energy: 1.019 local terms energy: -205.123887 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -647.451209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.451209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651209 (E_RNA) where: Base-Base interactions energy: -343.335 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.943 local terms energy: -184.373338 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: -118.800 (S_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: 294 Temperature: 0.900000 Total energy: -951.593490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.593490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.193490 (E_RNA) where: Base-Base interactions energy: -560.172 where: short stacking energy: -221.783 Base-Backbone interact. energy: 2.068 local terms energy: -271.089820 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -64.742 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -960.134451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.134451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.534451 (E_RNA) where: Base-Base interactions energy: -572.337 where: short stacking energy: -238.078 Base-Backbone interact. energy: -0.690 local terms energy: -266.507304 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -72.772 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -873.907763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.907763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.307763 (E_RNA) where: Base-Base interactions energy: -485.314 where: short stacking energy: -217.039 Base-Backbone interact. energy: 0.172 local terms energy: -268.166226 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -72.877 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -887.294459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.294459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.894459 (E_RNA) where: Base-Base interactions energy: -528.667 where: short stacking energy: -220.523 Base-Backbone interact. energy: 3.639 local terms energy: -248.866247 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -53.218 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -799.155726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.155726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.155726 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -177.304 Base-Backbone interact. energy: 0.079 local terms energy: -258.250676 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: -117.000 (S_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: 294 Temperature: 1.150000 Total energy: -791.366914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.366914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.766914 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -186.193 Base-Backbone interact. energy: -1.234 local terms energy: -229.860228 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -776.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.777630 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.297 local terms energy: -218.065121 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -682.864024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.864024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264024 (E_RNA) where: Base-Base interactions energy: -373.516 where: short stacking energy: -163.252 Base-Backbone interact. energy: 0.314 local terms energy: -189.062113 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -679.036143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.036143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236143 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -159.485 Base-Backbone interact. energy: -1.143 local terms energy: -190.199753 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -640.504888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.504888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.304888 (E_RNA) where: Base-Base interactions energy: -340.999 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.819 local terms energy: -183.486922 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -955.565125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.565125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.165125 (E_RNA) where: Base-Base interactions energy: -565.450 where: short stacking energy: -214.584 Base-Backbone interact. energy: -0.293 local terms energy: -267.421962 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -962.135273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.135273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.535273 (E_RNA) where: Base-Base interactions energy: -577.260 where: short stacking energy: -233.578 Base-Backbone interact. energy: 1.093 local terms energy: -265.368310 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -52.146 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -870.122414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.122414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.722414 (E_RNA) where: Base-Base interactions energy: -490.220 where: short stacking energy: -212.181 Base-Backbone interact. energy: 0.181 local terms energy: -257.683183 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -69.262 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -894.778476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.778476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.178476 (E_RNA) where: Base-Base interactions energy: -538.659 where: short stacking energy: -227.818 Base-Backbone interact. energy: 0.448 local terms energy: -235.968072 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -815.596250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.596250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.996250 (E_RNA) where: Base-Base interactions energy: -456.962 where: short stacking energy: -205.293 Base-Backbone interact. energy: 1.412 local terms energy: -239.446278 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -787.912531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.912531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.512531 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -187.215 Base-Backbone interact. energy: -1.307 local terms energy: -234.798282 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -743.990052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.990052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.590052 (E_RNA) where: Base-Base interactions energy: -409.493 where: short stacking energy: -170.860 Base-Backbone interact. energy: -1.164 local terms energy: -210.933228 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -681.426875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.426875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.026875 (E_RNA) where: Base-Base interactions energy: -346.416 where: short stacking energy: -146.781 Base-Backbone interact. energy: 0.584 local terms energy: -213.194878 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -662.801464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.801464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.201464 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -144.106 Base-Backbone interact. energy: 1.036 local terms energy: -171.878237 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -650.720643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.720643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.720643 (E_RNA) where: Base-Base interactions energy: -355.626 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.676 local terms energy: -177.418213 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: -117.000 (S_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: 296 Temperature: 0.900000 Total energy: -982.047934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.047934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.647934 (E_RNA) where: Base-Base interactions energy: -591.537 where: short stacking energy: -240.875 Base-Backbone interact. energy: -1.224 local terms energy: -266.886932 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -73.899 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -942.303001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.303001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.503001 (E_RNA) where: Base-Base interactions energy: -560.210 where: short stacking energy: -222.662 Base-Backbone interact. energy: -0.277 local terms energy: -263.015782 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -72.546 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -925.144467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.144467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.544467 (E_RNA) where: Base-Base interactions energy: -552.873 where: short stacking energy: -226.120 Base-Backbone interact. energy: -0.441 local terms energy: -251.230727 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -69.880 Dist. restrs. and SS energy: -120.600 (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: 296 Temperature: 1.050000 Total energy: -848.038811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.038811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.238811 (E_RNA) where: Base-Base interactions energy: -495.831 where: short stacking energy: -209.172 Base-Backbone interact. energy: -1.002 local terms energy: -232.405627 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -64.034 Dist. restrs. and SS energy: -118.800 (S_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: 296 Temperature: 1.100000 Total energy: -824.012391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.012391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.412391 (E_RNA) where: Base-Base interactions energy: -459.258 where: short stacking energy: -198.704 Base-Backbone interact. energy: -0.084 local terms energy: -244.070295 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -768.708840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.708840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.108840 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -161.386 Base-Backbone interact. energy: 0.414 local terms energy: -223.570520 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -758.489940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.489940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.289940 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -173.066 Base-Backbone interact. energy: -1.789 local terms energy: -209.311880 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -697.676417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.676417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076417 (E_RNA) where: Base-Base interactions energy: -367.140 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.680 local terms energy: -209.255651 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -669.492395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.492395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.092395 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.369 local terms energy: -182.758978 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -660.595909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.595909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595909 (E_RNA) where: Base-Base interactions energy: -355.579 where: short stacking energy: -141.683 Base-Backbone interact. energy: 1.572 local terms energy: -189.589295 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: -117.000 (S_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: 297 Temperature: 0.900000 Total energy: -970.149951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.149951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.349951 (E_RNA) where: Base-Base interactions energy: -574.069 where: short stacking energy: -242.607 Base-Backbone interact. energy: -1.294 local terms energy: -275.986852 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: -118.800 (S_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: 297 Temperature: 0.950000 Total energy: -938.481614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.481614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.081614 (E_RNA) where: Base-Base interactions energy: -566.754 where: short stacking energy: -213.046 Base-Backbone interact. energy: -0.268 local terms energy: -249.059638 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -931.636931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.636931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.236931 (E_RNA) where: Base-Base interactions energy: -557.500 where: short stacking energy: -238.465 Base-Backbone interact. energy: -0.378 local terms energy: -251.358131 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -840.322902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.322902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.922902 (E_RNA) where: Base-Base interactions energy: -474.015 where: short stacking energy: -208.439 Base-Backbone interact. energy: -0.574 local terms energy: -243.333485 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -69.073 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -841.676796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.676796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.276796 (E_RNA) where: Base-Base interactions energy: -490.997 where: short stacking energy: -191.315 Base-Backbone interact. energy: -0.425 local terms energy: -236.854220 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -57.182 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -778.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.118350 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -190.964 Base-Backbone interact. energy: 0.226 local terms energy: -229.542240 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: -117.000 (S_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: -763.535585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.535585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.735585 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -178.585 Base-Backbone interact. energy: 3.021 local terms energy: -218.249196 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -684.219320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.219320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619320 (E_RNA) where: Base-Base interactions energy: -384.292 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.275 local terms energy: -179.052571 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -678.159698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.159698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.359698 (E_RNA) where: Base-Base interactions energy: -375.804 where: short stacking energy: -151.696 Base-Backbone interact. energy: 0.030 local terms energy: -183.585715 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: -118.800 (S_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: 297 Temperature: 1.350000 Total energy: -668.891914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.891914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.291914 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.859 local terms energy: -187.339083 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -962.262796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.262796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.862796 (E_RNA) where: Base-Base interactions energy: -557.955 where: short stacking energy: -229.705 Base-Backbone interact. energy: 0.013 local terms energy: -281.920950 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -37.036 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -934.069469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.069469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.469469 (E_RNA) where: Base-Base interactions energy: -543.885 where: short stacking energy: -236.690 Base-Backbone interact. energy: 0.220 local terms energy: -269.804178 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -75.574 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -921.038076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.038076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.638076 (E_RNA) where: Base-Base interactions energy: -546.253 where: short stacking energy: -225.318 Base-Backbone interact. energy: -0.106 local terms energy: -252.278747 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -69.261 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -863.659486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.659486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.259486 (E_RNA) where: Base-Base interactions energy: -505.359 where: short stacking energy: -212.401 Base-Backbone interact. energy: 1.921 local terms energy: -237.821526 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -832.555489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.555489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.755489 (E_RNA) where: Base-Base interactions energy: -499.597 where: short stacking energy: -210.032 Base-Backbone interact. energy: 0.146 local terms energy: -214.303900 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: -118.800 (S_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: 298 Temperature: 1.150000 Total energy: -791.786935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.786935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.986935 (E_RNA) where: Base-Base interactions energy: -448.432 where: short stacking energy: -176.545 Base-Backbone interact. energy: -1.220 local terms energy: -223.334602 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: -118.800 (S_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: -763.483840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.483840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.283840 (E_RNA) where: Base-Base interactions energy: -444.875 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.384 local terms energy: -203.024682 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -694.528819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.528819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728819 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -160.301 Base-Backbone interact. energy: 3.460 local terms energy: -207.362881 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: -118.800 (S_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: -659.312480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.312480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.512480 (E_RNA) where: Base-Base interactions energy: -342.661 where: short stacking energy: -128.964 Base-Backbone interact. energy: 0.057 local terms energy: -197.908337 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -666.357967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.357967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.957967 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -145.188 Base-Backbone interact. energy: -1.147 local terms energy: -178.949419 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)